Mercurial > repos > recetox > matchms_split
changeset 0:169c72b2ce79 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 5888b20035c9c782b7c94495b0760134f82f4c2e
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/macros.xml Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,99 @@ +<macros> + <token name="@TOOL_VERSION@">0.17.0</token> + + <xml name="creator"> + <creator> + <yield/> + <person + givenName="Helge" + familyName="Hecht" + url="https://github.com/hechth" + identifier="0000-0001-6744-996X" /> + <person + givenName="Maksym" + familyName="Skoryk" + url="https://github.com/maximskorik" + identifier="0000-0003-2056-8018" /> + <person + givenName="Zargham" + familyName="Ahmad" + url="https://github.com/zargham-ahmad" + identifier="0000-0002-6096-224X" /> + <person + givenName="Wudmir" + familyName="Rojas" + url="https://github.com/wverastegui" + identifier="0000-0001-7036-9987" /> + <organization + url="https://www.recetox.muni.cz/" + email="GalaxyToolsDevelopmentandDeployment@space.muni.cz" + name="RECETOX MUNI" /> + </creator> + </xml> + + <token name="@HELP_matchms@"> + <![CDATA[ + Documentation + For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst + and https://matchms.readthedocs.io/en/latest/. + + 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**. + ]]> + </token> + + <token name="@HELP_matchms_networking@"> + <![CDATA[ + Documentation + For documentation on the tool see https://github.com/matchms/matchms/blob/master/README.rst + and https://matchms.readthedocs.io/en/latest/. + + **Upstream Tools** + + matchMS similarity + + **Downstream Tools** + + The output is a network-graph file that can be visualized using graph visualization software (e.g., Cytoscape). + ]]> + </token> + + <token name="@HELP_formatter@"> + <![CDATA[ + Usage + This tool creates user friendly tables from the similarity scores produced by **matchMS similarity**. + The tool can be operated on two modes based on (i) thresholds or (ii) top k matches. + + Input Table Format + The tool expects a JSON file containing serialized matchMS Scores object. + + Output Table Format + +----------+-----------+---------+--------+ + | query | reference | matches | scores | + +==========+===========+=========+========+ + | C001 | Glycine | 6 | 0.5 | + +----------+-----------+---------+--------+ + | C002 | Glycine | 3 | 0.34 | + +----------+-----------+---------+--------+ + | ... | ... | ... | ... | + +----------+-----------+---------+--------+ + ]]> + </token> + + <xml name="citations"> + <citations> + <citation type="doi">10.5281/zenodo.7178586</citation> + <citation type="doi">10.21105/joss.02411</citation> + </citations> + </xml> + +</macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/matchms_split.py Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,114 @@ +import argparse +import itertools +import os +from typing import List + +from matchms import Spectrum +from matchms.exporting import save_as_msp +from matchms.importing import load_from_msp + + +def read_spectra(filename: str) -> List[Spectrum]: + """Read spectra from file. + + Args: + filename (str): Path to .msp file from which to load the spectra. + + Returns: + List[Spectrum]: Spectra contained in the file. + """ + return list(load_from_msp(filename, True)) + + +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_spectra(filename, outdir): + """Save individual MSP spectra files in the destination directory. + + Args: + filename (str): MSP file that contains the spectra. + outdir (str): Path to destination directory where split spectra files are saved. + """ + make_outdir(outdir) + return write_spectra(filename, outdir) + + +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) + 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"))
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/matchms_split.xml Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,89 @@ +<tool id="matchms_split" name="matchms split library" version="@TOOL_VERSION@+galaxy0" python_template_version="3.7"> + <macros> + <import>macros.xml</import> + </macros> + + <expand macro="creator"/> + + <requirements> + <requirement type="package" version="@TOOL_VERSION@">matchms</requirement> + </requirements> + + <command detect_errors='exit_code'><![CDATA[ + python3 '$__tool_directory__/matchms_split.py' + --filename '$msp_input' + --method '${method.split_type}' + --outdir 'output' + #if $method.split_type == "chunk-size" + --parameter ${method.chunk_size} + #else if $method.split_type == "num-chunks" + --parameter ${method.num_chunks} + #end if + ]]></command> + <inputs> + <param type="data" name="msp_input" format="msp" + help="Spectral library (.msp) to split into smaller chunks. Requires keyword 'compound_name', 'compoundname' or 'name' to identify individual spectra using the one-per-file method."/> + <conditional name="method"> + <param name="split_type" type="select" label="Splitting method" display="radio" help="Method on how to split the library."> + <option value="chunk-size" selected="true">Split into chunks of specified size</option> + <option value="num-chunks">Split into specified number of chunks</option> + <option value="one-per-file">Split to one spectrum per file</option> + </param> + <when value="chunk-size"> + <param name="chunk_size" type="integer" value="1000" min="2" help="Number of spectra per output chunks."/> + </when> + <when value="num-chunks"> + <param name="num_chunks" type="integer" value="5" min="2" help="Number of chunks into which to split the library."/> + </when> + <when value="one-per-file" /> + </conditional> + </inputs> + <outputs> + <collection format="msp" name="sample" type="list"> + <discover_datasets pattern="__designation_and_ext__" ext="msp" directory="output"/> + </collection > + </outputs> + <tests> + <test> + <param name="msp_input" value="split/sample_input.msp" /> + <param name="split_type" value="one-per-file" /> + <output_collection name="sample" type="list"> + <element name="1NITROPYRENE" file="split/one-per-file/1NITROPYRENE.msp" ftype="msp" compare="contains"/> + <element name="35DICHLOROPHENOL" file="split/one-per-file/35DICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="34DICHLOROPHENOL" file="split/one-per-file/34DICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="26DICHLOROPHENOL" file="split/one-per-file/26DICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="25DICHLOROPHENOL" file="split/one-per-file/25DICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="24DINITROPHENOL" file="split/one-per-file/24DINITROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="24DICHLOROPHENOL" file="split/one-per-file/24DICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="246TRICHLOROPHENOL" file="split/one-per-file/246TRICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="245TRICHLOROPHENOL" file="split/one-per-file/245TRICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + <element name="23DICHLOROPHENOL" file="split/one-per-file/23DICHLOROPHENOL.msp" ftype="msp" compare="contains"/> + </output_collection> + </test> + <test> + <param name="msp_input" value="split/sample_input.msp" /> + <param name="split_type" value="num-chunks" /> + <param name="num_chunks" value="2" /> + <output_collection name="sample" type="list"> + <element name="chunk_0" file="split/num-chunks/chunk_0.msp" ftype="msp" compare="contains"/> + <element name="chunk_1" file="split/num-chunks/chunk_1.msp" ftype="msp" compare="contains"/> + </output_collection> + </test> + <test> + <param name="msp_input" value="split/sample_input.msp" /> + <param name="split_type" value="chunk-size" /> + <param name="chunk_size" value="4" /> + <output_collection name="sample" type="list"> + <element name="chunk_0" file="split/chunk-size/chunk_0.msp" ftype="msp" compare="contains"/> + <element name="chunk_1" file="split/chunk-size/chunk_1.msp" ftype="msp" compare="contains"/> + <element name="chunk_2" file="split/chunk-size/chunk_2.msp" ftype="msp" compare="contains"/> + </output_collection> + </test> + </tests> + <help><![CDATA[ + Splitmsp handles input/output files in MSP format using the matchms.importing and matchms.exporting modules (https://matchms.readthedocs.io/en/latest/index.html). + + Please observe that the `num-chunks` method does not preserve the order of the elements as it uses a `round robin` distribution. + ]]></help> + <expand macro="citations"/> +</tool> \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/filtering/clean_metadata.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,197 @@ +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C001 +RETENTION_TIME: 38.74 +RETENTION_INDEX: None +NUM PEAKS: 57 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 +186.1095 2675456.0 +196.8658 21390430.0 +198.8647 21688594.0 +200.8848 7742528.0 +206.9034 26130980.0 +216.9205 32607700.0 +234.0134 2550129.0 +254.8252 23747536.0 +256.8215 31377637.0 +258.8237 15532799.0 +266.8652 9805546.0 +268.8537 3090354.0 +306.9914 3169316.0 +312.7841 10051801.0 +316.7777 10734168.0 +322.8157 6317648.0 +324.9549 8619910.0 +334.849 4178412.0 +342.8093 3285552.0 +349.9455 2050695.0 +350.9875 6150799.0 +351.941 1965882.0 +366.8281 3253770.0 +370.7418 9765463.0 +372.7383 19374863.0 +382.8218 12815572.0 +384.8177 8311500.0 +392.7685 10913351.0 +413.2664 3965867.0 +426.7772 5431633.0 +428.7834 8554675.0 +434.7287 9943329.0 +436.8161 3705247.0 +440.7322 10603010.0 +442.7401 8271752.0 +450.7016 8762673.0 +460.7076 4528973.0 +462.7862 2123666.0 +484.7242 4273989.0 +486.7743 4886062.0 +488.6825 12267966.0 +492.744 7662344.0 +494.8953 7188793.0 +498.8794 6811405.0 +500.8484 6520691.0 +502.7832 3567833.0 +510.763 4989757.0 +518.7415 4243468.0 +546.6093 7177067.0 +550.6949 6104789.0 +566.5977 5171811.0 +612.6927 2005587.0 +676.6436 1982714.0 +800.4451 2792137.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C002 +RETENTION_TIME: 520.25 +RETENTION_INDEX: 1234.5 +NUM PEAKS: 35 +131.1733 1971789.0 +267.2688 6103973.0 +279.0196 1946255.0 +289.6491 46498377.0 +301.1565 15185412.0 +309.1649 18045974.0 +310.1623 295359836.0 +311.1658 13124727.0 +312.0296 38757284.0 +330.6757 12666597.0 +525.375 1073323842.0 +526.3783 181668883.0 +527.3812 23642795.0 +551.3321 111616808.0 +552.3348 28340614.0 +553.3314 2609936.0 +562.3269 7538206.0 +578.2905 7578406.0 +619.3008 4742103.0 +624.296 11790213.0 +813.5403 25060147.0 +814.5336 5865975.0 +955.1171 2322927.0 +1047.7378 150394804.0 +1048.7399 90978863.0 +1049.7432 29946438.0 +1050.7453 6807767.0 +1069.7158 5074652.0 +1074.1979 3402288.0 +1075.1968 33352763.0 +1076.2004 10417953.0 +1101.6535 2023916.0 +1206.3127 3738816.0 +1216.8041 4439324.0 +1217.807 3565334.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C003 +RETENTION_TIME: 483.67 +RETENTION_INDEX: None +NUM PEAKS: 26 +265.2529 11366224.0 +266.2564 1420444.0 +279.6362 29849749.0 +280.6546 8848921.0 +288.6414 202172046.0 +378.2093 15309961.0 +379.1966 2902366.0 +522.3565 4089569222.0 +523.354 1201714423.0 +549.3267 63300808.0 +576.2749 7386007.0 +577.3074 2354251.0 +617.2778 2323470.0 +625.4543 4040374.0 +796.9808 13576738.0 +797.9841 6368973.0 +809.9883 12596682.0 +810.9916 6601055.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +1045.706 27998321.0 +1046.7131 6505178.0 +1058.1594 20718345.0 +1059.1626 6608764.0 +1071.1639 15461047.0 +1072.1671 5096642.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C004 +RETENTION_TIME: 473.48 +RETENTION_INDEX: None +NUM PEAKS: 24 +124.1405 6517662.0 +170.2437 1237313.0 +275.6336 28001849.0 +296.147 190395687.0 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 +949.6233 8009033.0 +950.6274 3674694.0 +991.6726 1420557258.0 +992.6749 763118028.0 +993.6787 239161906.0 +994.6801 53549573.0 +1017.6897 168186952.0 +1018.6656 120599518.0 +1019.6555 57647644.0 +1020.6591 12469103.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C005 +RETENTION_TIME: 41.72 +RETENTION_INDEX: None +NUM PEAKS: 20 +218.1386 14009249.0 +337.0623 88672453.0 +338.0654 8770055.0 +353.0361 37061354.0 +359.0443 48435582.0 +360.0459 5025128.0 +375.018 29159485.0 +376.0216 2740193.0 +381.0261 13522755.0 +396.9999 10317665.0 +417.0027 13822994.0 +418.9966 4386311.0 +432.9764 9779399.0 +438.9851 11307111.0 +440.9796 3364168.0 +454.9592 9820452.0 +456.9603 3774845.0 +470.9263 3632486.0 +512.8989 4072570.0 +572.871 3485486.0 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/filtering/default_filters.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,199 @@ +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C001 +RETENTION_TIME: 38.74 +RETENTION_INDEX: None +CHARGE: -1 +NUM PEAKS: 57 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 +186.1095 2675456.0 +196.8658 21390430.0 +198.8647 21688594.0 +200.8848 7742528.0 +206.9034 26130980.0 +216.9205 32607700.0 +234.0134 2550129.0 +254.8252 23747536.0 +256.8215 31377637.0 +258.8237 15532799.0 +266.8652 9805546.0 +268.8537 3090354.0 +306.9914 3169316.0 +312.7841 10051801.0 +316.7777 10734168.0 +322.8157 6317648.0 +324.9549 8619910.0 +334.849 4178412.0 +342.8093 3285552.0 +349.9455 2050695.0 +350.9875 6150799.0 +351.941 1965882.0 +366.8281 3253770.0 +370.7418 9765463.0 +372.7383 19374863.0 +382.8218 12815572.0 +384.8177 8311500.0 +392.7685 10913351.0 +413.2664 3965867.0 +426.7772 5431633.0 +428.7834 8554675.0 +434.7287 9943329.0 +436.8161 3705247.0 +440.7322 10603010.0 +442.7401 8271752.0 +450.7016 8762673.0 +460.7076 4528973.0 +462.7862 2123666.0 +484.7242 4273989.0 +486.7743 4886062.0 +488.6825 12267966.0 +492.744 7662344.0 +494.8953 7188793.0 +498.8794 6811405.0 +500.8484 6520691.0 +502.7832 3567833.0 +510.763 4989757.0 +518.7415 4243468.0 +546.6093 7177067.0 +550.6949 6104789.0 +566.5977 5171811.0 +612.6927 2005587.0 +676.6436 1982714.0 +800.4451 2792137.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C002 +RETENTION_TIME: 520.25 +RETENTION_INDEX: 1234.5 +CHARGE: -1 +NUM PEAKS: 35 +131.1733 1971789.0 +267.2688 6103973.0 +279.0196 1946255.0 +289.6491 46498377.0 +301.1565 15185412.0 +309.1649 18045974.0 +310.1623 295359836.0 +311.1658 13124727.0 +312.0296 38757284.0 +330.6757 12666597.0 +525.375 1073323842.0 +526.3783 181668883.0 +527.3812 23642795.0 +551.3321 111616808.0 +552.3348 28340614.0 +553.3314 2609936.0 +562.3269 7538206.0 +578.2905 7578406.0 +619.3008 4742103.0 +624.296 11790213.0 +813.5403 25060147.0 +814.5336 5865975.0 +955.1171 2322927.0 +1047.7378 150394804.0 +1048.7399 90978863.0 +1049.7432 29946438.0 +1050.7453 6807767.0 +1069.7158 5074652.0 +1074.1979 3402288.0 +1075.1968 33352763.0 +1076.2004 10417953.0 +1101.6535 2023916.0 +1206.3127 3738816.0 +1216.8041 4439324.0 +1217.807 3565334.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C003 +RETENTION_TIME: 483.67 +CHARGE: -1 +NUM PEAKS: 26 +265.2529 11366224.0 +266.2564 1420444.0 +279.6362 29849749.0 +280.6546 8848921.0 +288.6414 202172046.0 +378.2093 15309961.0 +379.1966 2902366.0 +522.3565 4089569222.0 +523.354 1201714423.0 +549.3267 63300808.0 +576.2749 7386007.0 +577.3074 2354251.0 +617.2778 2323470.0 +625.4543 4040374.0 +796.9808 13576738.0 +797.9841 6368973.0 +809.9883 12596682.0 +810.9916 6601055.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +1045.706 27998321.0 +1046.7131 6505178.0 +1058.1594 20718345.0 +1059.1626 6608764.0 +1071.1639 15461047.0 +1072.1671 5096642.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C004 +RETENTION_TIME: 473.48 +CHARGE: -1 +NUM PEAKS: 24 +124.1405 6517662.0 +170.2437 1237313.0 +275.6336 28001849.0 +296.147 190395687.0 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 +949.6233 8009033.0 +950.6274 3674694.0 +991.6726 1420557258.0 +992.6749 763118028.0 +993.6787 239161906.0 +994.6801 53549573.0 +1017.6897 168186952.0 +1018.6656 120599518.0 +1019.6555 57647644.0 +1020.6591 12469103.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C005 +RETENTION_TIME: 41.72 +CHARGE: -1 +NUM PEAKS: 20 +218.1386 14009249.0 +337.0623 88672453.0 +338.0654 8770055.0 +353.0361 37061354.0 +359.0443 48435582.0 +360.0459 5025128.0 +375.018 29159485.0 +376.0216 2740193.0 +381.0261 13522755.0 +396.9999 10317665.0 +417.0027 13822994.0 +418.9966 4386311.0 +432.9764 9779399.0 +438.9851 11307111.0 +440.9796 3364168.0 +454.9592 9820452.0 +456.9603 3774845.0 +470.9263 3632486.0 +512.8989 4072570.0 +572.871 3485486.0 +
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/filtering/normalise_intensities.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,194 @@ +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C001 +RETENTION_TIME: 38.74 +RETENTION_INDEX: None +NUM PEAKS: 57 +138.9121 0.31238713555387226 +148.9337 0.03093306182282099 +175.0641 0.8212827951680125 +186.1095 0.08204982258791635 +196.8658 0.6559932163262051 +198.8647 0.6651371915222478 +200.8848 0.23744477531380626 +206.9034 0.8013745219687375 +216.9205 1.0 +234.0134 0.0782063439003671 +254.8252 0.7282800074828951 +256.8215 0.9622769161885076 +258.8237 0.4763537140000675 +266.8652 0.30071259242448867 +268.8537 0.09477374975849262 +306.9914 0.09719532503059093 +312.7841 0.30826464301376666 +316.7777 0.3291912033047409 +322.8157 0.1937471210787636 +324.9549 0.2643519782137348 +334.849 0.12814188059875428 +342.8093 0.10076000453880525 +349.9455 0.06288990023828728 +350.9875 0.18863026217733847 +351.941 0.06028888882073866 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+COMPOUND_NAME: C002 +RETENTION_TIME: 520.25 +RETENTION_INDEX: 1234.5 +NUM PEAKS: 35 +131.1733 0.0018370867419900284 +267.2688 0.005686981655625982 +279.0196 0.0018132970906277511 +289.6491 0.04332185234360982 +301.1565 0.014148024487841387 +309.1649 0.01681316793110052 +310.1623 0.2751824048272655 +311.1658 0.012228114653210135 +312.0296 0.03610959011940033 +330.6757 0.011801281686240601 +525.375 1.0 +526.3783 0.16925822001818533 +527.3812 0.022027643545069038 +551.3321 0.10399173449088443 +552.3348 0.026404532249270578 +553.3314 0.00243163889393971 +562.3269 0.0070232353973927655 +578.2905 0.007060689144739971 +619.3008 0.004418147454139941 +624.296 0.010984767633625341 +813.5403 0.023348169508005768 +814.5336 0.005465242427736922 +955.1171 0.0021642368399005527 +1047.7378 0.1401206216753359 +1048.7399 0.08476366539149328 +1049.7432 0.027900654796038715 +1050.7453 0.006342696149667753 +1069.7158 0.004727978454800783 +1074.1979 0.0031698615710057058 +1075.1968 0.03107427758042852 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0.0016160049240511426 +1071.1639 0.0037806052815603864 +1072.1671 0.0012462539997079428 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C004 +RETENTION_TIME: 473.48 +NUM PEAKS: 24 +124.1405 0.0005181964913289414 +170.2437 9.837442556482469e-05 +275.6336 0.002226328996889195 +296.147 0.015137694616192635 +482.3247 0.011589847063758851 +483.3283 0.00288178272643532 +496.34 1.0 +497.3442 0.2653231515567137 +498.3462 0.04232013408533278 +499.3493 0.005420441717160338 +770.964 0.003915707588825487 +771.9675 0.0018021637295703144 +783.9721 0.0007822882222085712 +784.9749 0.0002880447335267696 +949.6233 0.0006367701791743273 +950.6274 0.00029216205711611197 +991.6726 0.11294353509394345 +992.6749 0.06067284320350776 +993.6787 0.01901492598860482 +994.6801 0.004257539105397458 +1017.6897 0.013371955835345416 +1018.6656 0.00958844553208827 +1019.6555 0.004583362385803359 +1020.6591 0.0009913747329363162 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C005 +RETENTION_TIME: 41.72 +NUM PEAKS: 20 +218.1386 0.15798873862212878 +337.0623 1.0 +338.0654 0.09890394032518758 +353.0361 0.4179579198062785 +359.0443 0.5462303157441691 +360.0459 0.0566706776455141 +375.018 0.3288449119592981 +376.0216 0.03090241565776916 +381.0261 0.15250232222627247 +396.9999 0.1163570494660839 +417.0027 0.1558882553976487 +418.9966 0.049466444781898614 +432.9764 0.11028677643551825 +438.9851 0.12751548668671656 +440.9796 0.037939268467062706 +454.9592 0.11074974998154162 +456.9603 0.042570661713847026 +470.9263 0.04096521385282981 +512.8989 0.04592824335196862 +572.871 0.03930742730214083 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/filtering/relative_intensity.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,51 @@ +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C001 +RETENTION_TIME: 38.74 +RETENTION_INDEX: None +NUM PEAKS: 16 +138.9121 10186226.0 +175.0641 26780143.0 +196.8658 21390430.0 +198.8647 21688594.0 +206.9034 26130980.0 +254.8252 23747536.0 +258.8237 15532799.0 +266.8652 9805546.0 +312.7841 10051801.0 +316.7777 10734168.0 +372.7383 19374863.0 +382.8218 12815572.0 +392.7685 10913351.0 +434.7287 9943329.0 +440.7322 10603010.0 +488.6825 12267966.0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C002 +RETENTION_TIME: 520.25 +RETENTION_INDEX: 1234.5 +NUM PEAKS: 0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C003 +RETENTION_TIME: 483.67 +NUM PEAKS: 0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C004 +RETENTION_TIME: 473.48 +NUM PEAKS: 0 + +IONMODE: negative +SPECTRUMTYPE: Centroid +COMPOUND_NAME: C005 +RETENTION_TIME: 41.72 +NUM PEAKS: 3 +353.0361 37061354.0 +359.0443 48435582.0 +375.018 29159485.0 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/formatter/test2_threshold_formatting.tsv Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,21 @@ +query reference matches score +C038 Temephos 3 0.4479813614745304 +C041 Tebuthiuron 3 0.8149016029858368 +C029 Tebuthiuron 4 0.7578160314442438 +C022 Tebuthiuron 5 0.5445755137228012 +C039 Chloroxuron 5 0.7904224091921885 +C005 Forchlorfenuron 3 0.4718886768467089 +C034 Fenuron 4 0.4133963957082293 +C029 Ametryn 5 0.42431125511334006 +C041 Dimoxystrobin 5 0.8072997046898676 +C029 Dimoxystrobin 4 0.7523284529176055 +C015 Dimoxystrobin 4 0.42066129038267897 +C022 Dimoxystrobin 3 0.41284063372275814 +C005 Dinotefuran 4 0.48748010990419266 +C034 Tebufenpyrad 6 0.49374627461317955 +C120 Tebufenpyrad 4 0.40579598696856434 +C010 Mefenacet 4 0.43004982863660707 +C029 Simetryn 4 0.43277920021386995 +C001 Sulfentrazone 18 0.5628769859493975 +C025 Fuberidazole 6 0.52564792144262 +C002 Fuberidazole 10 0.42228986210263
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/formatter/test2_topk_formatting.tsv Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,154 @@ +query reference matches score +C001 Sulfentrazone 18 0.5628769859493975 +C001 Dimethomorph 13 0.21123947571230445 +C001 Fenpropimorph 3 0.1724402539509388 +C002 Fuberidazole 10 0.42228986210263 +C002 Triflumuron 6 0.18301808160264693 +C002 Metribuzin 34 0.15483736628225514 +C003 Dinotefuran 7 0.36371270405069533 +C003 Forchlorfenuron 6 0.2900844630219365 +C003 Fuberidazole 9 0.2402739206276594 +C004 Boscalid 14 0.21701029457716275 +C004 Chloroxuron 11 0.15146088555482382 +C004 Fenarimol 15 0.1512102787330488 +C005 Dinotefuran 4 0.48748010990419266 +C005 Forchlorfenuron 3 0.4718886768467089 +C005 Triadimefon 11 0.25350626006111326 +C006 Propamocarb_1 1 0.04514131624669475 +C006 Propamocarb_2 1 0.04513568618897746 +C006 Thidiazuron 2 0.04361907635713056 +C007 Thiamethoxam 3 0.10069871056874392 +C007 Carfentrazone ethyl 21 0.058073633733907754 +C007 Azoxystrobin 15 0.04162201690293011 +C008 Nuarimol 19 0.24001108056690446 +C008 Carfentrazone ethyl 16 0.20226312595456533 +C008 Mepanipyrim 24 0.14228820913983994 +C009 Prometon_1 6 0.12091917830942694 +C009 Terbumeton_1 6 0.12091917830942694 +C009 Secbumeton_1 6 0.12091917830942694 +C010 Mefenacet 4 0.43004982863660707 +C010 Formetanate_2 5 0.29457761231941254 +C010 Formetanate_1 5 0.2905090298183795 +C011 Rotenone 16 0.120259993042822 +C011 Fluoxastrobin 15 0.061285197294993043 +C011 Diniconazole 11 0.05699612472380787 +C012 Mandipropamid 1 0.13126222394516718 +C012 Rotenone 8 0.0903130722741197 +C012 Boscalid 2 0.0729005850693225 +C013 Nuarimol 7 0.3025283295712756 +C013 Mepanipyrim 15 0.15526164028147613 +C013 Spirodiclofen 1 0.106955576332115 +C014 Fenarimol 8 0.32179033663818823 +C014 Diniconazole 15 0.15092951638007948 +C014 Triticonazole 11 0.14093053319713594 +C015 Tebuthiuron 2 0.42543841896130863 +C015 Dimoxystrobin 4 0.42066129038267897 +C015 Fenoxycarb 1 0.39730936680367507 +C016 Metaflumizone 7 0.1623382878576429 +C016 Tebufenpyrad 5 0.11500039861447153 +C016 Oxadixyl 3 0.08380136073062606 +C017 Diuron 1 0.40599269142482014 +C017 Neburon 1 0.37730332574966885 +C017 Metalaxyl 2 0.35998019446636254 +C018 Imidacloprid 5 0.38696080636127844 +C018 Diethofencarb 1 0.23518926887912128 +C018 Cyprodinil 5 0.22889204773489977 +C019 Dimethomorph 2 0.1531086374240407 +C019 Methabenzthiazuron 2 0.12163052809382871 +C019 Difenoconazole 3 0.11921837741737686 +C020 Metaflumizone 1 0.23108904445185505 +C020 Pyraclostrobin 2 0.1156909160450248 +C020 Flufenacet 1 0.09961048597871851 +C021 Fluoxastrobin 14 0.19390172961614233 +C021 Fenarimol 11 0.10371603681379983 +C021 Diniconazole 6 0.08088792564439248 +C022 Tebuthiuron 5 0.5445755137228012 +C022 Spiroxamine_2 1 0.5411902751987046 +C022 Spiroxamine_1 1 0.5316646078580738 +C023 Imidacloprid 3 0.14836980800858451 +C023 Mandipropamid 1 0.11566173860759153 +C023 3-Hydroxycarbofuran 1 0.11552221933479846 +C024 Flonicamid 4 0.21759028714740403 +C024 Imidacloprid 5 0.17807908901049269 +C024 Thiabendazole 1 0.11784109029164849 +C025 Fuberidazole 6 0.52564792144262 +C025 Thiamethoxam 2 0.43521398714077664 +C025 Dinotefuran 5 0.2544714861099532 +C026 Acibenzolar-S-methyl 1 0.27294451049290036 +C026 Ethofumesate 2 0.243921969041657 +C026 Tricyclazole 1 0.21870788794062254 +C027 Aminocarb_2 1 0.14452637381616495 +C027 Aminocarb_1 1 0.14452459002891235 +C027 Pyriproxyfen 1 0.143443143210623 +C028 Nuarimol 7 0.09525157976370839 +C028 Hydramethylnon 7 0.07386760517124663 +C028 Mevinphos 2 0.05351024774800468 +C029 Tebuthiuron 4 0.7578160314442438 +C029 Dimoxystrobin 4 0.7523284529176055 +C029 Fenoxycarb 2 0.7362883237809213 +C030 Fluoxastrobin 5 0.024671788239558207 +C030 Azoxystrobin 3 0.00805772872563839 +C030 Imazalil 1 0.006118222556281094 +C031 Thiabendazole 3 0.32542772940407816 +C031 Indoxacarb 3 0.11181300878614284 +C031 Fenpyroximate 11 0.09496750784008315 +C032 Chloroxuron 3 0.23099832140782792 +C032 Metaflumizone 4 0.15811807538527828 +C032 Clothianidin 3 0.15597953103591186 +C033 Triflumizole 1 0.12293170145864117 +C033 Fenoxycarb 1 0.03427456690960066 +C033 Hydramethylnon 4 0.02714227769520051 +C034 Tebufenpyrad 6 0.49374627461317955 +C034 Fenuron 4 0.4133963957082293 +C034 Carbaryl 1 0.3632254452201241 +C035 Fenarimol 7 0.09384407157367812 +C035 Diniconazole 3 0.0769387737847929 +C035 Furalaxyl 1 0.06844880759579586 +C036 Temephos 1 0.18474730701395245 +C036 Boscalid 2 0.1555080166548933 +C036 Difenoconazole 1 0.12573965018277433 +C037 Spiroxamine_1 1 0.17748544814941167 +C037 Spiroxamine_2 1 0.17459305075844642 +C037 Prometon_2 2 0.13300447820659206 +C038 Temephos 3 0.4479813614745304 +C038 Cyprodinil 11 0.38945132482337325 +C038 Tebufenpyrad 1 0.3230268544205335 +C039 Chloroxuron 5 0.7904224091921885 +C039 Metaflumizone 4 0.20495514559344025 +C039 Indoxacarb 4 0.06499320980489846 +C040 Nuarimol 7 0.3282707805775684 +C040 Hydramethylnon 8 0.2348918036086256 +C040 Dimoxystrobin 3 0.16614009139106203 +C041 Tebuthiuron 3 0.8149016029858368 +C041 Dimoxystrobin 5 0.8072997046898676 +C041 Fenoxycarb 1 0.7659786346098226 +C042 Fuberidazole 2 0.5857766323253869 +C042 Tebuthiuron 2 0.21955707467985677 +C042 Fenoxycarb 1 0.20659543701873473 +C043 Boscalid 2 0.06825376275669572 +C043 Pyrimethanil 3 0.057216918628908514 +C043 Dicrotophos 1 0.03384456583647226 +C045 Boscalid 3 0.1957440269836893 +C045 Carfentrazone ethyl 12 0.18490605424898302 +C045 Fipronil 8 0.15156444609388484 +C046 Nuarimol 4 0.3305281148374125 +C046 Methiocarb 1 0.15050994460485362 +C046 Clothianidin 2 0.1485039064562506 +C047 Methamidophos 2 0.13774763771211443 +C047 Ethirimol 3 0.1034867151296582 +C047 Dicrotophos 1 0.09639598176270271 +C048 Methoprotryne 1 0.15549799127470398 +C048 Prometon_2 1 0.10192628653945639 +C048 Terbumeton_2 1 0.10192628653945639 +C050 Propamocarb_1 1 0.995253153453804 +C050 Propamocarb_2 1 0.9951290247583393 +C050 Thidiazuron 2 0.9615972463125247 +C069 Metalaxyl 10 0.35854283629234446 +C069 Diuron 1 0.29921097365528254 +C069 Neburon 2 0.2796612168022523 +C106 Ethiofencarb 1 0.09746429231898772 +C106 Chlortoluron 1 0.05338627217152306 +C106 Ethirimol 2 0.04411148813226952 +C120 Tebufenpyrad 4 0.40579598696856434 +C120 Fenamidone 2 0.206943065684131 +C120 Isoproturon 6 0.15000239728413484
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/scores.json Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "similarity_function": {"__Similarity__": "CosineGreedy", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": true, "references": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "32", "compound_name": "C041", "retention_time": 122.44, "retention_index": 1079.198718, "peaks_json": [[73.0841293753643, 962537.0], [92.9922681974622, 25809589.0], [93.5236243719193, 7832508.0], [93.9918503397022, 4037554.0], [94.9892593290089, 9273560.0], [102.528897846033, 5258508.0], [103.032878700634, 5618676.0], [106.048287181011, 17919228.0], [116.082937025519, 19358163.0], [116.088997408008, 2749072817.0], [116.093789141941, 21174548.0], [117.085953932526, 5958559.0], [117.088526521735, 137197201.0], [117.09226575013, 144026411.0], [117.095343138483, 3078493.0], [118.085738968471, 93658275.0], [118.091857064635, 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/RECETOX_Exposome_pesticides_HR_MS_20220323.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,6547 @@ +NAME: Acephate +SCANNUMBER: 1161 +RETENTIONTIME: 1.232997 +PRECURSORMZ: 184.0194 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C4H10NO3PS +INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N +INCHI: +SMILES: COP(=O)(N=C(O)C)SC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +90.09368 1128 +93.11512 1241 +95.10279 1118 +101.31465 1152 +102.90688 1322 +103.98039 1201 +112.01607 12289 +112.99994 38027 +115.00399 1634 +124.98121 922 +128.97701 9208 +132.57193 1350 +135.84808 1428 +142.99275 16419 +147.94205 1750 +173.5094 2353 + +NAME: Carbaryl +SCANNUMBER: 2257 +RETENTIONTIME: 5.259445 +PRECURSORMZ: 202.0863 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H11NO2 +INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1cccc2)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 1 +145.06491 1326147 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True" + +NAME: Dicrotophos +SCANNUMBER: 1516 +RETENTIONTIME: 2.025499 +PRECURSORMZ: 238.0844 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H16NO5P +INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N +INCHI: +SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +112.074 102027 +112.07591 9070987 "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True" +127.01563 3230337 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" +193.02605 7897744 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" +238.08437 2973124 "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True" + +NAME: Dimethoate +SCANNUMBER: 1865 +RETENTIONTIME: 2.866696 +PRECURSORMZ: 230.0072 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO3PS2 +INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(CSP(=S)(OC)OC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +88.0219 548446 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" +124.98233 183861 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" +142.99275 722053 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" +156.95422 80792 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True" +170.97 1426256 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" +197.98123 240915 "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True" +198.96501 5415933 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2" +230.00722 497851 "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True" + +NAME: Dimethomorph +SCANNUMBER: 3852 +RETENTIONTIME: 7.060486 +PRECURSORMZ: 388.1316 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H22NO4Cl +INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N +INCHI: +SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +114.05532 468862 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" +125.01571 886745 "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99484 4138370 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +155.0705 425164 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3" +165.05519 15513399 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3" +165.06543 350695 +195.08057 386226 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +215.0262 490061 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" +223.07544 702025 "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" +227.02576 230514 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" +229.04225 216308 "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True" +235.07555 241142 "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False" +238.09914 1323577 "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" +242.04929 2449236 +243.02142 891584 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2" +257.03726 578874 "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True" +258.04443 3232295 +266.0943 358273 "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False" +270.04492 608851 +273.06772 3866006 "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True" +286.03912 483547 +301.06311 4060551 "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True" + +NAME: Methamidophos +SCANNUMBER: 1009 +RETENTIONTIME: 1.153307 +PRECURSORMZ: 142.0089 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C2H8NO2PS +INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N +INCHI: +SMILES: COP(=O)(SC)N +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +98.00042 37721 +109.98272 71172 "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True" +112.01607 2867923 +127.99321 75837 "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True" + +NAME: Mevinphos +SCANNUMBER: 1924 +RETENTIONTIME: 2.876307 +PRECURSORMZ: 225.0525 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H13O6P +INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N +INCHI: +SMILES: COC(=O)C=C(OP(=O)(OC)OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +99.04416 295529 "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True" +127.01563 1960973 "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 1150190 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" +225.05209 101872 "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True" + +NAME: Omethoate +SCANNUMBER: 1246 +RETENTIONTIME: 1.33423 +PRECURSORMZ: 214.0303 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C5H12NO4PS +INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(CSP(=O)(OC)OC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +104.01654 86844 "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True" +124.98233 194375 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True" +127.01563 4696021 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" +128.97701 47970 "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True" +142.99275 4310988 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" + +NAME: Temephos +SCANNUMBER: 5447 +RETENTIONTIME: 7.736881 +PRECURSORMZ: 466.9978 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H20O6P2S3 +INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N +INCHI: +SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 44 +124.98233 218400 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" +125.00596 124192 "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True" +127.01563 590561 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" +139.02167 79978 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" +139.05467 105470 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.95975 428071 "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2" +142.99275 7482486 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" +154.99849 619650 "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2" +157.00861 365474 "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS" +171.02641 502869 "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S" +172.03448 151150 +183.02695 176056 "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True" +184.03453 206568 +187.02121 240339 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS" +199.02151 245544 "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True" +200.02902 385101 +201.03729 198527 "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True" +211.03268 88063 "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S" +215.01689 538632 "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True" +217.03214 259530 "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True" +218.98798 87371 "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS" +219.02972 94609 "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5" +230.99336 108101 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2" +232.03233 244260 +233.00958 88058 "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3" +247.02538 224924 "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3" +248.03291 127038 +261.98486 132283 +262.99268 185876 "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS" +264.00052 186556 +278.98856 208891 "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS" +293.00336 81563 "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS" +293.99384 84250 +294.96494 87413 "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2" +296.99844 481380 "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS" +298.0065 151600 +311.01453 119733 "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3" +313.01282 181581 "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True" +327.99893 299098 +341.00787 2218540 "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True" +342.01566 293721 +356.03104 227870 +357.03922 75786 "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2" +387.9765 125383 + +NAME: Trichlorfon +SCANNUMBER: 1625 +RETENTIONTIME: 2.242985 +PRECURSORMZ: 256.9308 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C4H8O4Cl3P +INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N +INCHI: +SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +93.01007 104589 +97.00512 72293 "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True" +112.99994 32292 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" +127.01563 3150219 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True" + +NAME: Vamidothion +SCANNUMBER: 2002 +RETENTIONTIME: 2.914602 +PRECURSORMZ: 288.0491 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H18NO4PS2 +INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N +INCHI: +SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +118.03215 464396 "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True" +146.06366 10321336 "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True" +288.04907 1456244 "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True" + +NAME: Aldicarb sulfone +SCANNUMBER: 1209 +RETENTIONTIME: 1.483623 +PRECURSORMZ: 223.075 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N2O4S +INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 9 +86.06018 763151 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" +106.03234 330646 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" +120.04782 16624 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" +148.03964 11931 +148.04301 1170924 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" +166.05334 738329 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" +208.9567 12192 +223.06381 99297 +223.07454 90546 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" + +NAME: Benfuracarb +SCANNUMBER: 4766 +RETENTIONTIME: 7.163228 +PRECURSORMZ: 411.1956 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H30N2O5S +INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +90.03748 30498 "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True" +102.00096 69259 "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS" +109.02874 31641 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" +111.08049 29319 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" +112.07591 44046 "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True" +115.05431 43630 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.07085 30236 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True" +125.00558 53990 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" +133.0649 58728 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" +137.05998 23811 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" +143.04921 51685 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" +144.05734 107852 +149.04198 61180 "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S" +153.0369 175741 "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS" +158.11797 70456 "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" +161.06012 99721 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.0676 971826 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" +167.01654 45521 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" +167.05246 131346 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS" +171.0114 23364 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" +177.03709 172641 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" +195.04765 2265269 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" + +NAME: Butoxycarboxim +SCANNUMBER: 1209 +RETENTIONTIME: 1.483623 +PRECURSORMZ: 223.075 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N2O4S +INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N +INCHI: +SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 9 +86.06018 763151 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True" +106.03234 330646 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" +120.04782 16624 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" +148.03964 11931 +148.04301 1170924 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" +166.05334 738329 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" +208.9567 12192 +223.06381 99297 +223.07454 90546 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" + +NAME: Furathiocarb +SCANNUMBER: 4928 +RETENTIONTIME: 7.19165 +PRECURSORMZ: 383.1642 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H26N2O5S +INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N +INCHI: +SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 49 +87.02665 170322 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" +90.03748 426298 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS" +91.05442 232061 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04954 175219 "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +97.01102 504855 "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S" +105.0702 848188 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04936 404555 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True" +107.08593 329012 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +109.02874 370826 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" +109.0651 289619 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +111.0808 200502 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" +115.05464 651489 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06246 367386 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.07032 300497 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07793 135317 +121.06524 216247 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.03665 593314 "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False" +123.04434 862460 "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True" +125.00596 4842440 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" +131.04935 572523 "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True" +133.0649 1461373 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" +134.01871 277355 +134.07285 254631 "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False" +135.08093 991426 "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True" +137.05998 186090 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" +139.02167 356706 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" +139.05775 475631 "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S" +143.04967 427124 "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O" +144.05734 1163702 +145.0649 273080 "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True" +146.07314 822073 "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False" +147.04451 460929 "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True" +147.08089 234097 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" +149.00584 154496 "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS" +149.04247 1446405 "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S" +149.06004 3536863 "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True" +153.00082 192002 "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S" +153.0374 1282857 "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS" +161.06012 1492726 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.0676 9461931 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" +163.07562 216378 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True" +164.08348 6924294 "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False" +165.09103 228313 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True" +167.01654 354658 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" +167.05304 10929155 "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS" +171.0114 128914 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" +177.03709 3978125 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" +180.02414 213051 +195.04765 11849349 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" + +NAME: Methabenzthiazuron +SCANNUMBER: 3333 +RETENTIONTIME: 6.711947 +PRECURSORMZ: 222.0702 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N3OS +INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +92.0498 456372 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +109.01102 367319 "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +123.01394 375280 +124.02193 2568680 "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True" +132.06825 123566 +150.02492 9399192 +163.03316 152108 "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True" +165.04836 9598566 "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True" + +NAME: Tebuthiuron +SCANNUMBER: 1984 +RETENTIONTIME: 4.241355 +PRECURSORMZ: 229.1121 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H16N4OS +INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 9 +88.0219 230604 "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True" +89.01719 2030070 "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True" +101.04233 435137 "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True" +116.0279 20609154 "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True" +141.04826 319289 "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True" +142.04346 1851694 "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True" +156.05936 1133851 "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True" +157.06721 6762498 +172.09081 12592908 "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True" + +NAME: Thidiazuron +SCANNUMBER: 2185 +RETENTIONTIME: 4.909884 +PRECURSORMZ: 221.0497 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H8N4OS +INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)Nc1cnns1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +92.04957 154355 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +94.0652 188105 +95.04929 172328 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.0123 2547264 "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True" +105.04477 127605 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 76344 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +127.99126 615346 "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True" + +NAME: Ethiofencarb +SCANNUMBER: 2307 +RETENTIONTIME: 5.074083 +PRECURSORMZ: 226.09 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2S +INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N +INCHI: +SMILES: CCSCc1ccccc1OC(=NC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +95.04929 42106 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +105.04477 32913 +107.04936 243964 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True" +120.08101 4266 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +134.0966 5759 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +147.93529 2678 + +NAME: Methiocarb +SCANNUMBER: 2724 +RETENTIONTIME: 6.352629 +PRECURSORMZ: 226.0899 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2S +INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +121.06488 799606 "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" +122.07284 96691 "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False" +169.06853 4882474 "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True" +226.08951 145633 "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True" + +NAME: Carbofuran +SCANNUMBER: 1753 +RETENTIONTIME: 4.14677 +PRECURSORMZ: 222.1128 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H15NO3 +INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +91.05442 804154 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04929 737907 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +105.03379 225770 "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" +105.04506 153330 +111.04436 105844 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" +119.04944 164758 "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True" +119.0857 227890 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +123.04434 10121862 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True" +137.05997 448261 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" +147.08089 104307 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" + +NAME: Chloroxuron +SCANNUMBER: 4866 +RETENTIONTIME: 6.824893 +PRECURSORMZ: 291.09 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H15N2O2Cl +INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 34 +94.04169 27706 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +98.99973 58512 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +106.06546 243512 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +118.06519 562204 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.07315 45536 "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N" +120.081 78773 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +126.99488 83528 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" +128.06239 310868 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.01042 87060 "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" +139.00583 288886 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +145.0649 99810 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.06033 24021 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +147.06796 35662 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" +149.01559 36207 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +152.00261 21619 +154.06534 101982 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 198243 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +155.07309 108829 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" +163.03091 1196885 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" +163.08679 138657 "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True" +164.09476 19883 +168.05711 61850 +173.50755 33783 +175.03131 42262 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +182.05989 34322 "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True" +183.06813 160230 "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False" +190.04181 279261 "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN" +191.02574 49125 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" +211.06313 28451 "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False" +218.03699 1977628 "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True" +219.04449 20961 "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False" +233.15379 75598 +246.03224 40845 "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True" +249.18484 96150 + +NAME: Chlortoluron +SCANNUMBER: 2586 +RETENTIONTIME: 5.193264 +PRECURSORMZ: 213.0795 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13N2OCl +INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +89.03883 57032 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +95.04929 125786 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.04461 17062 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +98.99973 31149 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +104.04956 355337 "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True" +105.04477 72262 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.05748 49060 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False" +113.01541 282031 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +125.01533 380427 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" +132.04463 44913 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True" +133.05254 86668 "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False" +140.02612 1662428 "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True" +153.02165 91587 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" +168.02145 83345 "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True" + +NAME: Cycluron +SCANNUMBER: 2273 +RETENTIONTIME: 5.00998 +PRECURSORMZ: 199.1809 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H22N2O +INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=NC1CCCCCCC1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +89.07108 1303776 "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True" +111.11694 18709 "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True" +147.92079 14411 +147.93768 15209 + +NAME: Diethofencarb +SCANNUMBER: 3582 +RETENTIONTIME: 6.124817 +PRECURSORMZ: 268.1547 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H21NO4 +INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N +INCHI: +SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +152.07103 98482 "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True" +180.06563 117586 "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True" +180.10194 441784 "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True" +198.0762 507187 "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True" +208.09682 172166 "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True" +226.10776 6612320 "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True" +268.15411 115526 "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True" + +NAME: Diflubenzuron +SCANNUMBER: 5619 +RETENTIONTIME: 6.959446 +PRECURSORMZ: 311.0396 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9N2O2ClF2 +INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N +INCHI: +SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +141.01498 340685 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" +158.04167 9035608 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" +311.03952 2283440 "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True" + +NAME: Diuron +SCANNUMBER: 3192 +RETENTIONTIME: 5.711479 +PRECURSORMZ: 233.0248 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N2OCl2 +INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +123.99487 30141 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00295 82231 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +132.96072 233186 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +151.03258 25890 +152.99777 66942 +159.97182 940217 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +172.96721 73012 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +187.96654 38425 "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" + +NAME: Dioxacarb +SCANNUMBER: 1320 +RETENTIONTIME: 2.808769 +PRECURSORMZ: 224.092 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1C1OCCO1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +95.04929 26554 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +123.04434 805609 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True" +162.05486 264649 "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" +167.07042 1519113 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True" +208.95668 21966 +224.12801 18664 + +NAME: Bendiocarb +SCANNUMBER: 1667 +RETENTIONTIME: 4.036841 +PRECURSORMZ: 224.092 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +109.02843 576717 "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True" +167.07042 2075283 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True" +224.092 50305 "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True" +224.12801 22894 + +NAME: Fenobucarb +SCANNUMBER: 2735 +RETENTIONTIME: 5.279047 +PRECURSORMZ: 208.1339 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N +INCHI: +SMILES: CCC(c1ccccc1OC(=NC)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +95.04929 2304002 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +151.1118 339052 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True" +152.07103 1283617 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" +208.13309 261671 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True" +208.15242 67196 + +NAME: Flufenoxuron +SCANNUMBER: 7794 +RETENTIONTIME: 7.258582 +PRECURSORMZ: 489.044 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H11N2O3ClF6 +INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 9 +140.03102 198040 "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True" +141.01498 8731300 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" +141.02489 125031 +158.04167 5469943 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" +306.03055 226666 "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True" +326.76685 460767 +328.76389 301405 +407.68225 401379 +409.68002 103253 + +NAME: Fluometuron +SCANNUMBER: 1879 +RETENTIONTIME: 4.295248 +PRECURSORMZ: 233.0903 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N2OF3 +INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +133.02617 72647 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3" +140.03056 412576 "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True" +141.02579 30382 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2" +145.02599 1001995 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +148.03093 43335 +160.03375 16242 +160.037 1435798 "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True" +163.0365 19807 "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O" +168.02554 576288 "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True" +173.03194 272722 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" +173.50755 34131 +178.04784 113811 "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO" +188.03226 109696 "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True" +192.06305 82452 "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO" + +NAME: Forchlorfenuron +SCANNUMBER: 3521 +RETENTIONTIME: 6.068144 +PRECURSORMZ: 248.0593 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H10N3OCl +INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +93.04498 1144138 "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True" +94.06544 222850 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +111.05567 15214406 "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O" +129.02182 20609304 "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True" +137.03458 1954463 +155.00107 2962225 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O" + +NAME: 3-Hydroxycarbofuran +SCANNUMBER: 1109 +RETENTIONTIME: 2.534817 +PRECURSORMZ: 238.1075 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H15NO4 +INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +135.08051 61121 "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +163.07562 1270756 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +181.08611 3459316 "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True" +207.06541 67306 "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4" +208.95668 38515 +220.09669 446913 "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True" +238.10802 398788 "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True" + +NAME: Indoxacarb +SCANNUMBER: 7519 +RETENTIONTIME: 7.23968 +PRECURSORMZ: 528.0795 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O7ClF3 +INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N +INCHI: +SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 38 +104.04956 303700 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +127.04175 99545 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N" +128.06201 117126 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +132.04463 290691 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" +134.0237 264912 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" +137.0152 94534 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +142.06526 75186 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +149.01559 214826 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True" +150.0106 1405054 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" +155.06065 232073 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +160.05058 254333 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O" +162.01057 1521152 "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True" +163.01862 86648 "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False" +163.03091 132653 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" +164.02652 208730 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True" +165.03412 90438 "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False" +167.0258 357529 "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True" +168.02145 1690027 "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3" +174.99464 101678 "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True" +177.01054 92638 "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True" +177.03394 231314 "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O" +179.02611 358184 "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True" +180.02089 413839 "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True" +182.03682 119810 "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True" +189.02151 643960 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" +190.00526 1446936 "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True" +190.04744 486518 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6" +194.03688 93119 "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True" +195.02061 551503 "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True" +203.01863 7362278 "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False" +204.00897 308332 "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False" +207.02065 269934 "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True" +208.01628 221573 "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True" +215.04312 81774 "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5" +217.01668 489943 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O" +218.04218 536326 "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True" +219.03232 457473 "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O" +223.01553 87858 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True" + +NAME: Iprovalicarb +SCANNUMBER: 3798 +RETENTIONTIME: 6.291288 +PRECURSORMZ: 321.218 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H28N2O3 +INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N +INCHI: +SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 9 +116.07085 2061421 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True" +117.10262 213026 "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True" +119.0857 8088768 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True" +144.06569 976637 "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True" +158.11795 349762 "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" +161.09248 110448 "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True" +186.11298 1809182 "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3" +203.13902 3619220 "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True" +321.21719 658523 "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True" + +NAME: Isoproturon +SCANNUMBER: 2221 +RETENTIONTIME: 4.953308 +PRECURSORMZ: 207.1494 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O +INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 27 +91.05442 804905 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.04957 254047 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 33128 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +93.07003 116103 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06519 63492 +95.04929 164116 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +103.05439 51947 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.0621 43995 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False" +105.04477 78368 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.06991 101627 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" +106.06517 86652 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.08415 19657 +107.08563 575392 "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True" +108.08108 26529 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 34575 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +115.05431 109513 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06998 312366 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06519 123299 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True" +119.0606 36796 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +119.07315 606574 "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False" +120.04464 242145 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +132.08089 72884 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +134.0966 1730390 "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True" +137.09615 58215 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O" +147.0919 129941 "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2" +162.09142 42617 "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True" +165.10242 74899 "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True" + +NAME: Linuron +SCANNUMBER: 3991 +RETENTIONTIME: 6.428301 +PRECURSORMZ: 249.0202 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N2O2Cl2 +INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +123.99524 160993 "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00295 934482 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +126.01085 53171 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" +127.0187 34132 "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +132.96072 2098030 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.96875 42332 +142.00574 58394 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO" +153.02165 907640 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" +154.02942 31975 +159.97182 1453641 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +160.97951 1564652 "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False" +165.02161 76894 "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True" +167.0009 34764 "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O" +173.98759 32777 "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True" +181.0168 457538 "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True" +182.02429 570846 +216.99352 182540 "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True" + +NAME: Metobromuron +SCANNUMBER: 2948 +RETENTIONTIME: 5.555997 +PRECURSORMZ: 259.0081 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11N2O2Br +INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=O)Nc1ccc(cc1)Br)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +90.03403 60649 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04183 2389714 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +92.04957 214805 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 47461 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +110.06014 105724 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" +119.0606 1438162 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.06829 52547 +131.06062 84354 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" +142.94916 1281698 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" +147.05553 745419 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" +148.06332 717928 +169.95995 3654354 "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True" +170.96819 2866842 +183.97557 70285 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN" +226.98169 352678 "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True" + +NAME: Monolinuron +SCANNUMBER: 2345 +RETENTIONTIME: 5.086284 +PRECURSORMZ: 215.0587 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11N2O2Cl +INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +90.03403 245033 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04183 266487 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +92.0498 149734 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 65470 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +98.99973 5081895 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.00744 171810 +119.0606 1725493 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.06829 76212 +126.01085 4292995 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01831 4179362 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +131.06062 91755 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" +140.02657 95768 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +141.02174 52283 "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2" +147.05553 873918 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" +148.06332 1071865 +183.03224 448058 "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True" + +NAME: Fenoxycarb +SCANNUMBER: 6056 +RETENTIONTIME: 7.007411 +PRECURSORMZ: 302.1392 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +88.03963 3398675 "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True" +116.07085 7870537 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True" +256.09756 3714539 "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True" +302.13986 4154405 "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True" + +NAME: Fenuron +SCANNUMBER: 1173 +RETENTIONTIME: 2.603287 +PRECURSORMZ: 165.1026 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H12N2O +INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=Nc1ccccc1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +90.94795 13666 +92.04957 465012 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 10288 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.0478 10698 +95.04929 620773 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +104.96333 7099 +105.04477 391134 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 89335 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" + +NAME: Isoprocarb +SCANNUMBER: 2001 +RETENTIONTIME: 4.552796 +PRECURSORMZ: 194.1181 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2 +INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1C(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +95.04929 1741248 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +137.09615 1255669 "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True" +152.07103 658146 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" +194.11743 393850 "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True" + +NAME: Pyraclostrobin +SCANNUMBER: 8910 +RETENTIONTIME: 7.421628 +PRECURSORMZ: 388.107 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H18N3O4Cl +INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N +INCHI: +SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 11 +162.0554 983545 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" +163.06332 1950324 "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False" +164.07108 4818863 "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True" +194.08186 23217608 "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True" +296.05423 282175 +296.05969 5986147 "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True" +324.05402 1024635 "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True" +356.07611 701579 +356.08151 2958382 "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3" +357.08807 317478 +388.10776 6476718 "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True" + +NAME: Siduron_1 +SCANNUMBER: 3358 +RETENTIONTIME: 5.922128 +PRECURSORMZ: 233.1652 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +INCHI: +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +92.0498 933541 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 170423 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06544 14211722 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04929 2073643 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +97.10134 599721 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +105.04506 1075144 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 1602718 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +137.07117 1760320 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" + +NAME: Siduron_2 +SCANNUMBER: 3451 +RETENTIONTIME: 6.048454 +PRECURSORMZ: 233.1654 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +INCHI: +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +92.04957 227079 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 48287 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06519 3308508 +95.04929 491391 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +97.10134 147324 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +105.04477 331107 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +120.04464 414038 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +137.07117 494688 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" + +NAME: Thiobencarb +SCANNUMBER: 6489 +RETENTIONTIME: 7.094566 +PRECURSORMZ: 258.0717 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16NOClS +INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N +INCHI: +SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +89.03883 1114558 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +98.99973 585236 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +125.01533 28327212 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" + +NAME: Triflumuron +SCANNUMBER: 5946 +RETENTIONTIME: 6.978649 +PRECURSORMZ: 359.0412 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H10N2O3ClF3 +INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +113.01541 658622 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +129.01042 138249 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +138.011 140957 "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" +138.99484 9851099 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +139.00452 474854 +156.02116 3353307 "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True" +178.04784 200379 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" + +NAME: Propham +SCANNUMBER: 3629 +RETENTIONTIME: 6.134321 +PRECURSORMZ: 180.1022 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13NO2 +INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N +INCHI: +SMILES: CC(OC(=Nc1ccccc1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 13 +91.05442 8291 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.0575 2806 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.04929 8647 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.04461 67785 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +97.02845 206258 +105.0335 4841 +105.04477 6538 +106.02882 185730 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" +109.02843 2611 "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2" +117.0574 2236 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +124.03935 187312 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2" +134.0237 14609 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" +152.0343 3135 + +NAME: Propoxur +SCANNUMBER: 1562 +RETENTIONTIME: 3.894733 +PRECURSORMZ: 210.1129 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO3 +INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1OC(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +93.03366 11976 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +111.04436 1112660 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" +153.09126 254920 "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True" +168.06589 785437 "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True" +199.97662 26875 +210.11256 38244 "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True" + +NAME: Neburon +SCANNUMBER: 4942 +RETENTIONTIME: 6.834164 +PRECURSORMZ: 275.0721 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2OCl2 +INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N +INCHI: +SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +88.11217 614563 +114.09161 31817 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO" +123.99487 30163 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00258 66386 "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" +127.01831 315476 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" +132.96072 198326 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +152.99777 149347 +159.97182 1502459 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +161.98734 127589 "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True" +172.9666 45053 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +173.50816 20256 +187.96652 106090 "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" + +NAME: Pirimicarb +SCANNUMBER: 1410 +RETENTIONTIME: 2.886323 +PRECURSORMZ: 239.1508 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H18N4O2 +INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +85.07622 1062158 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True" +94.05271 17085 +109.07641 1234692 "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True" +123.0557 18419 "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True" +124.06345 155955 +137.07117 726268 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O" +138.0789 659866 +139.08681 37108 "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O" +150.10287 446134 "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +152.08211 433568 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True" +166.09756 38582 "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 250650 +168.11327 14402 "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True" +180.11363 53047 "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O" +182.12914 1046026 "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O" +195.16029 68565 "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4" + +NAME: Promecarb +SCANNUMBER: 3089 +RETENTIONTIME: 5.65392 +PRECURSORMZ: 208.1339 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +109.0651 1911986 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" +151.1118 3833728 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True" +208.13309 173991 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True" + +NAME: Ametryn +SCANNUMBER: 2984 +RETENTIONTIME: 4.38309 +PRECURSORMZ: 228.1282 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H17N5S +INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +85.05116 494786 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 2410460 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05421 57071 +96.05572 4102907 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 125646 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 527391 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +113.08218 433234 "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 3479269 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 1659836 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +140.09331 43027 "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True" +144.05919 1428619 "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04967 1355067 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +184.06534 61690 "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True" +186.08095 4152044 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" +228.12772 94575 "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True" + +NAME: Azoxystrobin +SCANNUMBER: 7002 +RETENTIONTIME: 6.9269 +PRECURSORMZ: 404.1249 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O5 +INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N +INCHI: +SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 46 +120.04499 298934 "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True" +129.04543 475852 "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2" +130.0406 263606 "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3" +133.05293 386291 "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO" +134.06076 1413032 "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO" +141.04556 164042 "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2" +143.06114 793237 "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2" +145.02927 438571 "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2" +145.0527 469026 "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False" +155.06116 174099 "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2" +156.04523 1265874 "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO" +169.04019 657911 "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True" +170.04799 171763 +171.03239 360415 +171.05582 571918 "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True" +172.03992 1796369 "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True" +173.04782 282353 +177.05542 349400 "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True" +182.04868 292236 +182.0724 305597 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" +183.05617 4029271 "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True" +199.05089 723420 "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True" +200.03506 1025293 "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True" +201.04263 1807636 +201.06636 510108 "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True" +210.04311 1974682 +210.0668 342264 "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O" +211.05078 355209 "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2" +216.06657 1168439 "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True" +246.07988 182890 +272.0834 1282380 "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O" +273.06769 795436 "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2" +273.0907 1168355 "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2" +274.07443 221912 +275.08304 260482 "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2" +287.08322 453884 "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2" +288.06744 172169 "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3" +300.07855 1244681 "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2" +301.08551 3241347 "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False" +312.07855 219216 "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2" +315.10245 205186 "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3" +316.10916 292099 "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True" +328.07382 3766201 "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3" +329.08087 15964814 "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False" +344.10461 2718360 "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True" +372.10004 167044 "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4" + +NAME: Benalaxyl +SCANNUMBER: 7850 +RETENTIONTIME: 7.079875 +PRECURSORMZ: 326.1756 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H23NO3 +INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N +INCHI: +SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +91.05441 11560916 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.0702 367839 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +106.06546 647312 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +120.081 385637 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.08883 11501126 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" +122.09673 517871 "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True" +133.08878 546024 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +148.11217 23207426 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" + +NAME: Boscalid +SCANNUMBER: 6328 +RETENTIONTIME: 6.811709 +PRECURSORMZ: 343.0408 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12N2OCl2 +INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 27 +96.04461 588528 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +111.99506 131288 "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True" +112.03961 562594 +114.01087 183518 "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True" +130.00558 256565 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO" +139.99011 1220289 "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO" +152.06248 66998 +216.08105 60699 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" +227.07349 93814 +228.08148 96430 "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N" +229.08876 93365 +230.03716 77307 "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True" +238.04195 58994 "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN" +242.08464 181011 +243.09259 680474 "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2" +244.09969 317520 +253.07672 424600 "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True" +254.08458 657164 +264.05807 118437 "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN" +270.07944 187992 +271.08762 5868577 "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True" +272.09424 5476461 +279.0686 68522 "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2" +289.05276 1245064 "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True" +305.04871 107573 "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O" +306.05643 72921 +307.06335 2958245 "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True" + +NAME: Carbetamide +SCANNUMBER: 2756 +RETENTIONTIME: 3.923062 +PRECURSORMZ: 237.1238 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2O3 +INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N +INCHI: +SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +85.07622 86855 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2" +100.07591 86451 "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True" +118.08654 1614784 "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True" +120.04464 757563 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +126.01047 99599 +138.05496 54640 "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True" +144.06567 88684 "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3" +164.0705 45687 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True" +192.0659 2143350 "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3" +237.07993 102575 +237.09068 314588 +237.12401 187935 "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True" + +NAME: Carfentrazone ethyl +SCANNUMBER: 6914 +RETENTIONTIME: 6.898515 +PRECURSORMZ: 412.045 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H14N3O3Cl2F3 +INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N +INCHI: +SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 75 +87.03558 102938 "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True" +92.03108 108928 "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" +140.99028 93612 "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True" +168.00159 290200 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2" +168.98535 256214 "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3" +169.00954 280404 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2" +169.99326 139258 "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN" +176.0387 59605 "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3" +176.96758 2472383 "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2" +183.0123 267100 "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True" +183.99632 81664 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True" +186.01216 91455 "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True" +194.98845 136592 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2" +195.99637 326492 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3" +197.00471 52605 "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3" +201.9623 154634 "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True" +203.97847 447264 "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True" +204.96245 1832179 "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3" +206.02895 92544 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3" +207.03662 171674 "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O" +209.02803 384802 "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2" +209.99982 113563 "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False" +211.00719 472507 "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True" +212.01517 66934 "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False" +213.00288 312895 "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2" +214.01096 51013 "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2" +215.02534 55407 "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2" +220.9915 95557 "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O" +221.97609 58129 "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3" +222.00006 181469 "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False" +223.00748 74723 "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True" +223.9912 1241221 "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2" +226.03568 99992 "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3" +227.98999 56867 "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3" +228.9734 154659 "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2" +228.99759 849754 "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O" +229.9576 291454 "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True" +230.96507 364210 "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False" +231.97353 309882 "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True" +232.98094 634253 "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False" +233.00957 190835 "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2" +233.99303 64478 "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO" +236.01566 50291 "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3" +239.00291 79639 "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3" +240.99757 4112806 "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O" +242.00581 1279056 "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3" +246.98367 100821 "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True" +248.98016 83634 "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O" +248.9865 48588 "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2" +249.9944 112801 "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O" +251.02658 84213 "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3" +252.03403 720952 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N" +256.96869 464576 "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2" +257.95212 120792 "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True" +258.96021 600062 "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False" +261.00433 486923 "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True" +268.00449 56951 "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2" +268.99277 70677 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO" +270.00082 107703 "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O" +270.98462 439596 "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True" +274.97897 367619 "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True" +276.97476 4577284 "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2" +280.02945 127558 "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True" +282.0246 396042 "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN" +284.96323 117220 "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2" +288.01102 1894072 "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True" +290.03122 319337 "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True" +298.97946 85527 "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True" +302.03137 2921622 "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True" +303.0383 181158 "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False" +316.00662 372285 "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3" +318.00153 484008 "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True" +320.04153 58056 "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO" +338.00775 410316 "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True" +345.99677 2618042 "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True" + +NAME: Chlorantraniliprole +SCANNUMBER: 5260 +RETENTIONTIME: 6.589343 +PRECURSORMZ: 481.9785 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14N5O2BrCl2 +INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +283.92297 5735542 "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True" +450.93774 4907420 "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True" +463.96796 71876 "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True" +481.97949 1501231 "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True" + +NAME: Clofentezine +SCANNUMBER: 9818 +RETENTIONTIME: 7.397017 +PRECURSORMZ: 303.0207 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H8N4Cl2 +INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +92.0498 44376 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +102.03414 382179 "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True" +120.04463 495630 +130.04021 2783936 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True" +138.01057 2494447 "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" + +NAME: Cyprodinil +SCANNUMBER: 5584 +RETENTIONTIME: 6.669806 +PRECURSORMZ: 226.1346 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H15N3 +INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N +INCHI: +SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 68 +89.03882 250501 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05441 2917894 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0498 1832571 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +92.06236 327913 "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False" +93.0575 7935048 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06544 551055 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04928 1106686 +104.04984 578815 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True" +105.04505 751939 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" +106.06546 3348979 "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True" +107.07314 366893 "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False" +108.06842 996581 +108.08108 5293585 "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True" +109.0761 435067 "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True" +110.06014 373109 +115.0543 340655 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 1136768 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 936588 "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False" +118.05279 3491518 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False" +118.06519 1243941 "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True" +119.06059 3591314 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True" +123.09197 364628 "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True" +124.07606 563904 +130.06528 192669 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.06062 1377516 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" +132.06825 1932161 +133.07642 3211678 "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True" +134.06033 753709 +142.06525 584454 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 1778669 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 279220 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +144.05594 191195 "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True" +144.08099 2104332 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.07616 882365 "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True" +149.07127 251299 +156.06825 169085 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +157.0762 329957 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" +158.0838 181590 "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False" +159.09198 963940 "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True" +165.06998 303199 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.06058 287846 "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True" +167.07332 1087973 +168.06824 523675 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" +168.08109 896186 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +169.07619 575896 "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True" +170.0843 204211 +171.09184 238779 "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True" +181.07629 410526 "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True" +182.08427 540213 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False" +182.09682 243307 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" +183.07944 619682 +183.09206 583441 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True" +184.08746 1461784 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +185.10789 904319 "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True" +191.07323 180652 +193.07642 1237200 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2" +194.08405 2240403 +196.08698 270421 "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True" +197.09528 430359 +198.10313 664506 "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True" +199.11044 212040 +207.0918 1191559 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" +208.10004 666594 +209.10754 1644491 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2" +210.10275 4134248 "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True" +211.11086 699261 +224.1181 912227 "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3" +226.13422 16374867 "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True" + +NAME: Cyromazine_1 +SCANNUMBER: 614 +RETENTIONTIME: 0.7250975 +PRECURSORMZ: 167.1043 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H10N6 +INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N +INCHI: +SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 9 +85.05116 569181 "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True" +108.05576 364390 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" +110.0462 49797 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" +125.08251 178192 "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" +127.07288 24861 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" +139.07271 33973 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" +150.0777 7345 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" +151.07292 35146 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" +167.10403 54669 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" + +NAME: Cyromazine_2 +SCANNUMBER: 946 +RETENTIONTIME: 1.057777 +PRECURSORMZ: 167.1043 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H10N6 +INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N +INCHI: +SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +85.05095 323769 +100.08693 5287 +108.05576 223896 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" +110.0462 30873 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" +112.06189 4105 "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True" +125.08213 95867 "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" +127.07288 11228 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" +139.07271 22781 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" +150.0777 3986 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" +151.07292 16833 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" +155.01868 3272 +167.10403 33800 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" + +NAME: Dimoxystrobin +SCANNUMBER: 7508 +RETENTIONTIME: 7.042906 +PRECURSORMZ: 327.1716 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H22N2O3 +INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N +INCHI: +SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +89.03882 267042 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05465 1177860 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05786 587003 +106.06546 63219 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +116.0497 4287725 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 207058 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.06553 62777 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +121.06523 72575 "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" +121.08883 992075 "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N" +122.09238 613096 +134.06033 559976 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" +135.08092 79495 "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True" +148.07639 58182 "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True" +148.11266 1671042 "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True" +149.10986 53924 +149.11572 1649040 +178.0778 129475 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +180.08119 207313 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" +193.10162 104706 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.09711 110382 "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N" +195.10469 223024 "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N" +221.09647 105352 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O" +222.09152 46935 "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO" +222.10396 66419 +223.09956 719508 + +NAME: Fenazaquin +SCANNUMBER: 11226 +RETENTIONTIME: 7.977267 +PRECURSORMZ: 307.1813 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H22N2O +INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N +INCHI: +SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +91.05441 199112 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +103.05439 73599 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.04984 64148 "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" +105.0702 917430 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" +117.06997 181158 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.0857 712865 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" +121.10135 76811 "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True" +130.02905 143777 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True" +131.08598 2116571 "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +133.10155 485868 "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True" +145.10149 85536 "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" +146.10915 4833104 "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False" +147.05551 4215618 "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True" +161.13255 3701806 "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" + +NAME: Fenhexamid +SCANNUMBER: 5614 +RETENTIONTIME: 6.679342 +PRECURSORMZ: 302.0717 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17NO2Cl2 +INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +95.01299 111399 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2" +97.10134 4001007 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" +142.00574 470488 "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True" +143.0134 1124724 "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False" +177.98218 162637 "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True" +302.0708 49250 "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True" + +NAME: Fenpyroximate +SCANNUMBER: 10879 +RETENTIONTIME: 7.825895 +PRECURSORMZ: 422.2081 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H27N3O4 +INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N +INCHI: +SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 90 +91.04206 117996 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N" +91.05465 106024 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +92.0498 87696 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +93.05774 260654 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +94.04169 108699 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04953 62385 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +95.06073 350683 "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True" +96.06861 923552 "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False" +104.04984 232471 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +106.06546 218843 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.02439 77423 "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O" +107.04966 430579 "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True" +109.04004 148437 "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True" +110.0716 266167 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True" +111.05566 267693 "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True" +112.06348 143921 +113.07121 165810 "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True" +117.05774 475621 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.06553 207059 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +121.0638 98676 +121.07632 211577 "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2" +122.07175 1015735 "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True" +123.05569 588803 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" +124.05084 136544 "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True" +129.05762 234973 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" +130.06567 646047 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" +131.06102 64470 "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2" +131.07352 162979 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" +132.04504 124496 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True" +132.06866 204911 +135.04469 1656891 "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True" +136.05099 82782 "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True" +137.05911 95506 +138.06671 5569473 "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True" +139.0507 103856 "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2" +141.05769 86459 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.05298 63910 +142.0657 196862 "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N" +143.06068 233150 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +143.07355 214610 "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N" +144.0448 925002 "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True" +144.06847 64229 "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2" +144.08099 258802 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.0527 116335 "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False" +145.06537 86828 "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" +145.07661 796518 "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2" +146.06033 143788 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True" +146.08401 227348 "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2" +155.04976 327910 "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O" +155.06065 279544 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06877 75745 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" +157.05295 67758 +157.0614 631707 "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3" +157.0762 440265 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +158.06033 63862 "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True" +158.08434 1135306 "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2" +159.06828 1092296 "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False" +159.09198 191557 "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2" +160.07613 68662 "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True" +169.07677 248853 "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2" +170.06049 475510 "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True" +170.0843 65958 +171.05582 124587 "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True" +171.09184 186652 "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2" +172.07626 63322 "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True" +172.08717 90299 "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3" +173.07166 613565 "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True" +174.07939 186701 "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False" +174.10281 124566 "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3" +183.0555 60224 "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True" +185.0714 282332 "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True" +186.05576 83272 "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True" +186.10275 837404 "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3" +187.08711 307005 "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True" +187.11115 179545 +188.08208 68182 "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True" +188.09454 56664 "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False" +189.10245 172485 "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True" +197.0715 161124 "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O" +198.07919 265419 +199.07426 148687 +199.08707 368116 "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True" +200.08215 638373 "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True" +201.10309 239504 "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True" +202.09793 790032 "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True" +214.09836 4878472 "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True" +215.10576 1548726 +230.09335 285190 "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True" +231.10078 772223 +366.14682 271014 "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4" + +NAME: Flonicamid +SCANNUMBER: 1609 +RETENTIONTIME: 1.603478 +PRECURSORMZ: 230.054 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H6N3OF3 +INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N +INCHI: +SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +98.04052 1513015 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN" +101.01998 130358 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" +126.03515 270418 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" +128.0309 1130827 "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True" +129.03873 894240 +134.04785 187862 +135.03584 106359 "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2" +136.04333 85854 +140.03102 72212 "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True" +144.02579 576288 "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO" +146.02148 1739781 "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True" +147.02966 723489 +148.03722 5717933 "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True" +153.04604 178370 "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O" +155.04199 750642 "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True" +156.02586 62411 "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True" +164.03217 431199 "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO" +174.01654 1374723 "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO" +175.0481 152887 "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True" +176.0318 1685318 "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True" +183.0369 1014810 "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True" +203.04269 761411 "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True" + +NAME: Fluoxastrobin +SCANNUMBER: 7721 +RETENTIONTIME: 7.061409 +PRECURSORMZ: 459.0882 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H16N4O5ClF +INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N +INCHI: +SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 85 +90.03426 262008 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +93.0339 81235 "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +95.04953 126363 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +104.04984 132927 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" +105.04505 96553 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +106.02911 119639 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" +111.04436 132213 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +118.05279 109270 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" +119.03689 143696 "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False" +120.04464 501451 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +122.04026 150489 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" +129.01041 330269 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True" +129.04503 292390 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +130.02905 326516 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True" +130.04021 649052 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" +132.04463 118853 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" +134.04034 93930 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" +138.011 2207225 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" +138.99483 184424 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00627 992155 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +144.03229 102927 "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False" +145.04005 956703 "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True" +150.03526 1178492 "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True" +151.00616 106379 "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2" +154.04019 85122 "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3" +157.04028 88434 "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True" +159.036 96008 "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2" +160.02722 141264 "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O" +160.04352 103289 +161.03488 323066 "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2" +162.03548 140596 "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True" +162.04268 203634 "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O" +162.0554 114359 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True" +163.00633 194952 "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2" +163.05046 168483 "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2" +164.03441 768408 "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3" +168.00159 464518 "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN" +170.03549 190735 "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O" +175.03069 390492 "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True" +176.0387 156295 "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False" +178.02998 1064297 "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2" +179.00104 397625 "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O" +183.99632 171687 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True" +188.03847 7591765 "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False" +188.05785 92062 +189.04591 91704 "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True" +190.04181 129380 +191.02574 180590 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" +202.04166 121581 "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN" +205.04123 347646 "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True" +205.06093 241613 "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True" +214.00674 231209 "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True" +214.0412 97985 "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O" +216.05721 78878 "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN" +218.03612 98376 "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2" +223.00748 102872 "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True" +223.9912 115573 "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True" +225.05933 90781 "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2" +228.04449 112509 "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO" +229.02827 136264 "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False" +230.03622 724472 "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True" +240.04454 142077 "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO" +241.05283 128789 "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2" +244.05261 88750 "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True" +246.0312 274116 "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True" +251.06181 83031 "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O" +252.06947 77596 "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3" +255.03178 103007 "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O" +257.04721 91609 "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True" +266.01273 226670 "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2" +274.06223 117152 "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True" +277.06509 115503 "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4" +278.07285 221625 "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN" +279.05734 137186 "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True" +280.06467 243149 "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False" +304.0531 127719 "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True" +306.0679 3047910 "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True" +313.04251 87383 "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2" +315.03339 303129 "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True" +318.06851 266951 "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO" +331.0636 304000 "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True" +340.02972 444209 "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True" +342.04449 118004 "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True" +367.03973 216560 "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True" +383.03424 104628 "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True" + +NAME: Flutolanil +SCANNUMBER: 3979 +RETENTIONTIME: 6.193638 +PRECURSORMZ: 324.1214 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H16NO2F3 +INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N +INCHI: +SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +111.04436 4020810 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +121.03985 3392917 +130.02905 2402830 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO" +145.02599 877135 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +166.06538 168609 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +173.02094 3306207 "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O" +194.0601 203214 "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True" +214.06641 383897 "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO" +222.05511 217155 "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2" +242.05533 161728 +242.06139 15929322 "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2" +262.06796 878870 "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True" + +NAME: Furalaxyl +SCANNUMBER: 3970 +RETENTIONTIME: 6.193638 +PRECURSORMZ: 302.1392 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N +INCHI: +SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 1 +95.01299 22120298 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True" + +NAME: Imazalil +SCANNUMBER: 2732 +RETENTIONTIME: 3.913752 +PRECURSORMZ: 297.0566 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H14N2OCl2 +INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N +INCHI: +SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +102.04659 83349 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +109.0761 370634 "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2" +122.99966 169161 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +129.07021 173674 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +137.01562 175055 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.02319 151710 +141.0703 676682 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +149.01559 103927 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 201572 +158.97626 8128112 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03893 173925 +172.99223 1736974 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +175.03131 122074 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +176.0387 901695 +186.97179 139839 "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True" +200.98682 142186 "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True" +255.00883 411510 "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True" + +NAME: Imidacloprid +SCANNUMBER: 2109 +RETENTIONTIME: 3.079668 +PRECURSORMZ: 256.0602 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N5O2Cl +INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N +INCHI: +SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 36 +99.05553 45726 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O" +105.04505 49039 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True" +106.06546 54345 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.06065 64812 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True" +113.00283 42520 "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False" +119.04804 44604 +119.06059 69901 "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True" +120.05593 48869 "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3" +126.01085 269914 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01869 53555 "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False" +128.02625 263416 "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True" +131.06062 65155 "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True" +132.05562 39478 "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3" +133.06364 158210 +133.076 126641 "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True" +134.07159 138270 "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3" +141.02173 133666 "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True" +146.05891 66316 +146.0717 317182 "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True" +147.06651 418911 "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4" +148.08702 165957 "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True" +158.07153 211685 "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True" +159.06667 39062 "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4" +159.07906 265140 +166.01717 43422 "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True" +167.03738 137027 "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True" +173.08266 507123 "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True" +174.09048 481291 +175.09782 2784924 "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True" +180.03256 49532 "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True" +181.02791 160573 "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True" +191.09306 100802 "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O" +194.04849 73037 "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True" +208.05171 91411 +209.05724 1316587 +209.05885 3531093 "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True" + +NAME: Mandipropamid +SCANNUMBER: 7168 +RETENTIONTIME: 6.964275 +PRECURSORMZ: 412.1314 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22NO4Cl +INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N +INCHI: +SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +204.10207 530532 "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True" +328.11053 16472820 "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True" +356.10495 7175862 "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True" +412.04471 215694 +412.13226 2828841 "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True" + +NAME: Mepanipyrim +SCANNUMBER: 7089 +RETENTIONTIME: 6.936112 +PRECURSORMZ: 224.1185 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13N3 +INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N +INCHI: +SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 102 +89.03882 517274 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.03403 2492239 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True" +91.04182 279822 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" +91.05441 689902 "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True" +92.0498 1156467 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 1581720 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.04169 907699 +94.06544 4247548 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +95.04928 7648441 +96.04461 836099 +104.04984 9863130 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True" +105.04505 4799141 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" +105.05748 280682 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False" +106.05285 481449 +106.06546 21345988 "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True" +107.06065 1636304 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" +107.07314 792818 "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False" +115.05464 3041902 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 1214108 "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True" +117.0574 623912 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.05279 352181 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False" +118.06553 2089902 "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.06059 6016274 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True" +121.07632 4716914 "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True" +122.06017 546355 +124.07606 570495 +128.04958 351035 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +128.06239 268794 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.04503 342815 "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True" +129.05762 223642 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" +129.07021 809903 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.04021 505143 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True" +130.05293 226615 +130.06528 631733 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.06062 6745162 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True" +132.06825 1922003 +139.05466 759207 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.08679 888214 +140.0497 2660486 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 432867 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.06525 4535240 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 6551342 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 827696 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +146.06033 239932 +146.0717 582762 "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True" +147.07945 1981982 +149.07127 472905 +152.06248 907036 +153.06992 747588 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.06532 634466 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 477098 "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True" +156.06825 343240 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +156.08081 938982 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" +157.0762 689823 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" +157.08888 215289 +158.08434 241364 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" +159.09198 967686 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" +160.07613 1334605 +165.05745 274138 +166.06538 1659086 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +167.06058 783829 "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True" +167.07332 1978108 +168.06824 5290008 "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False" +168.08109 220063 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +169.06438 286507 +169.07619 592750 "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True" +170.0968 225887 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" +178.06569 490619 "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N" +179.06082 272597 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" +179.07304 1573880 +180.08119 4503916 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" +181.07629 4276790 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" +181.08871 558180 +182.08427 8178091 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False" +182.09682 299282 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" +183.07944 1118528 +183.09206 3652070 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True" +184.08746 3084619 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +184.09952 366883 "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False" +185.0714 378043 +190.06572 671329 "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N" +191.06046 256444 "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2" +191.07323 287427 +192.06876 5238670 +193.07642 340761 "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True" +194.0717 335171 "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True" +194.08405 455850 +195.09225 1664615 "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True" +196.0995 1003846 +197.09528 319437 +197.10789 734438 "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True" +205.07669 7605397 "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2" +206.08452 12079029 +207.0798 627312 +207.0918 5892684 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" +208.08714 6327165 "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True" +208.09923 895713 +209.09537 7619410 +221.09558 532629 +222.10307 5281894 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3" +223.11121 2054946 +224.119 13923746 "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True" + +NAME: Dinotefuran +SCANNUMBER: 1471 +RETENTIONTIME: 1.502809 +PRECURSORMZ: 203.1141 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C7H14N4O3 +INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N +INCHI: +SMILES: CN=C(NN(=O)=O)NCC1COCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 13 +87.07939 212770 +100.0872 147065 "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True" +101.09495 14292 +112.08705 103076 "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True" +113.09509 522233 +114.10273 536607 "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True" +127.11057 50518 +128.11842 69200 "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True" +129.08989 1106553 +129.12611 128089 +157.12112 345152 +173.11627 46987 +203.11415 399504 "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True" + +NAME: Metaflumizone +SCANNUMBER: 8648 +RETENTIONTIME: 7.19479 +PRECURSORMZ: 507.1251 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H16N4O2F6 +INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 33 +89.03882 112603 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +92.0498 159120 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 96261 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +110.06045 137716 "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True" +116.0497 2188022 "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True" +128.04958 82526 "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True" +159.04192 72170 "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True" +171.04201 111513 "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True" +174.05289 67561 "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True" +176.03242 127986 "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True" +177.04025 145377 "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False" +178.04784 4081576 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" +190.065 44917 "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N" +191.07323 105042 "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4" +204.02695 55744 "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2" +218.08452 1276107 +219.09236 53088 "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True" +220.05638 42611 "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO" +221.05324 329863 "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True" +233.05731 59799 "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3" +238.06659 64784 "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO" +240.06252 447032 "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO" +245.07082 222043 "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O" +247.06392 273902 "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2" +247.06705 1414469 "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2" +260.0687 348712 "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True" +267.07318 2569566 "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True" +273.06406 84541 "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O" +273.07617 78440 "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True" +286.07156 143270 +287.07932 2154516 "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True" +288.0871 575359 +330.08609 207585 "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True" + +NAME: Metalaxyl +SCANNUMBER: 3592 +RETENTIONTIME: 5.550616 +PRECURSORMZ: 280.1547 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H21NO4 +INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N +INCHI: +SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 24 +91.05441 81742 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.06991 446715 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +117.0574 85397 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.06519 181419 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.0857 203031 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.081 86040 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.08883 168662 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" +130.06528 459915 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.0731 294735 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +132.08089 1629425 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08878 1053467 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +134.09659 2186175 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +144.08099 390383 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.08881 2412390 "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False" +146.09682 729220 "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" +147.10434 123350 +148.11217 2255058 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" +150.09151 223495 "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True" +158.0966 105904 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" +160.11201 8036024 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" +162.12798 1800051 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" +164.10716 139534 "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True" +192.13879 614235 "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True" +220.13348 136200 "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True" + +NAME: Myclobutanil +SCANNUMBER: 4181 +RETENTIONTIME: 6.259462 +PRECURSORMZ: 289.1221 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N4Cl +INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N +INCHI: +SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +89.03882 46919 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +98.99973 29039 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +115.05431 84807 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06212 93918 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01308 47666 +125.01533 2894088 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +128.04958 45144 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +130.06528 66651 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +137.01562 42490 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +149.01559 47429 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.0106 90969 "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True" +151.03107 531808 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" +153.06992 32172 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +164.02652 222253 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True" +166.04185 38601 "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True" +168.09337 31175 +175.03131 41390 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +178.04208 93247 "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" + +NAME: Oxadixyl +SCANNUMBER: 3029 +RETENTIONTIME: 4.402048 +PRECURSORMZ: 279.1344 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18N2O4 +INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N +INCHI: +SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +102.05517 448694 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2" +132.08089 139055 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08878 111093 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +160.07613 49235 "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True" +192.10234 94587 "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True" +219.11325 4470994 "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True" +279.13367 216370 "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True" + +NAME: Prochloraz +SCANNUMBER: 7968 +RETENTIONTIME: 7.089308 +PRECURSORMZ: 376.0388 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H16N3O2Cl3 +INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N +INCHI: +SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +265.95453 2776909 "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True" +308.00125 53942956 "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True" +376.03964 3704219 "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True" + +NAME: Prometon_1 +SCANNUMBER: 2214 +RETENTIONTIME: 3.185351 +PRECURSORMZ: 226.1667 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +INCHI: +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +85.05116 254026 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1248785 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 7693232 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 2045746 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +97.03974 2776563 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" +99.06665 1175450 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 9824308 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 496522 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 223643 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +114.06643 4195590 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" +128.08185 3094754 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 783556 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +142.07253 19868644 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 278497 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12296676 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 1858746 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" + +NAME: Prometon_2 +SCANNUMBER: 2376 +RETENTIONTIME: 3.288845 +PRECURSORMZ: 226.1663 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +INCHI: +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +85.05116 203704 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1795800 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 4360152 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 3992152 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +97.03974 3296917 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" +99.06665 489124 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 11922340 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 311190 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 143123 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +113.0825 152844 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" +114.06643 5615716 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" +125.0461 170765 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True" +127.09787 169642 "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True" +128.08185 4145137 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 167032 +138.07761 953215 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +142.07253 8482599 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 208846 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" +168.0881 343548 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12923365 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 137608 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 243943 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" + +NAME: Pymetrozine +SCANNUMBER: 1328 +RETENTIONTIME: 1.373368 +PRECURSORMZ: 218.1044 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N5O +INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N +INCHI: +SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 2 +96.04461 383408 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +105.04506 15166273 "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" + +NAME: Pyracarbolid +SCANNUMBER: 3243 +RETENTIONTIME: 4.72542 +PRECURSORMZ: 218.1182 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15NO2 +INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +92.04956 222486 +95.04928 559755 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True" +97.02871 2882447 "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True" +97.06489 514552 "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True" +105.04477 279492 +107.04936 2653095 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +115.03907 949155 +125.05998 14590636 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" + +NAME: Pyrimethanil +SCANNUMBER: 3684 +RETENTIONTIME: 5.598423 +PRECURSORMZ: 200.1186 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13N3 +INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N +INCHI: +SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 43 +91.05441 269141 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0498 1006183 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 798806 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +95.04928 864623 +105.04505 538940 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +107.06065 6806452 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" +115.05464 651194 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0497 189558 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" +117.0574 297627 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +118.05279 470418 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False" +118.06519 941436 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.06059 1862863 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True" +125.07124 2658422 +129.07021 373721 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.06062 510426 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" +132.08089 163131 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +139.05466 180641 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.0497 332716 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 348146 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +142.06525 1271766 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" +143.06068 2584610 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" +143.07307 643411 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" +154.06532 150404 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06065 150810 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06825 358067 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" +156.08081 843618 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" +158.08434 235445 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" +158.0966 250403 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" +159.09198 1057014 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" +166.06538 692025 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +167.07332 885398 +168.06824 6869380 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" +173.10771 334158 "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True" +173.50755 193551 +181.07629 2021052 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" +182.08163 471666 +182.08427 7602030 "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2" +183.09206 8147444 "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2" +184.08679 232595 "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" +185.09505 609372 +198.10313 499158 "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3" +199.11044 154902 +200.11862 13352280 "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True" + +NAME: Pyriproxyfen +SCANNUMBER: 10159 +RETENTIONTIME: 7.483148 +PRECURSORMZ: 322.1441 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H19NO3 +INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N +INCHI: +SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +91.05465 1995486 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.04953 2794273 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +96.04461 57722984 "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True" +105.04505 1487815 +105.0702 2138528 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05464 2166874 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04944 13154060 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +128.06239 2789226 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 18069414 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +133.06531 2250340 "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True" +134.07285 5007071 "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False" +141.07028 4802710 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +153.07043 578116 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +155.06065 601649 +157.06509 3489445 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" +170.07298 834102 +181.06517 682957 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +185.05991 13867037 "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True" +186.06801 602621 +194.07315 653455 "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O" +199.07576 804230 "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True" + +NAME: Mepronil +SCANNUMBER: 5448 +RETENTIONTIME: 6.63015 +PRECURSORMZ: 270.1492 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO2 +INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N +INCHI: +SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +91.05465 4818532 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +107.04936 268915 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True" +108.0449 232011 "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True" +109.0651 1528311 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True" +111.04436 177960 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +119.04979 16405699 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" +119.0592 353581 +136.03949 166339 "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True" + +NAME: Spiroxamine_2 +SCANNUMBER: 3190 +RETENTIONTIME: 4.628222 +PRECURSORMZ: 298.2747 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N +INCHI: +SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +100.11219 10585697 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" +102.09142 415934 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" +126.12786 286929 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" +144.13857 10367585 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" + +NAME: Tebufenpyrad +SCANNUMBER: 8797 +RETENTIONTIME: 7.223254 +PRECURSORMZ: 334.1692 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24N3OCl +INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N +INCHI: +SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +90.01088 682936 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True" +91.05441 694638 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.0702 2926113 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08593 482744 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +117.02172 17275010 "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True" +117.06997 1213127 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.0857 4335492 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" +130.02946 271510 "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False" +131.08559 179894 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.09351 4494128 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" +145.05318 15327344 "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True" +145.10149 224176 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.11679 8812113 "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +171.03239 1499108 "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True" +188.05853 456215 "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True" +200.05861 396435 "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True" +334.16821 933979 "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True" + +NAME: Terbumeton_1 +SCANNUMBER: 2214 +RETENTIONTIME: 3.185351 +PRECURSORMZ: 226.1667 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +85.05116 254026 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1248785 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 7693232 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 2045746 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 2776563 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 1175450 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 9824308 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 496522 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 223643 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +114.06643 4195590 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" +128.08185 3094754 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 783556 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 19868644 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 278497 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12296676 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 1858746 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" + +NAME: Terbumeton_2 +SCANNUMBER: 2376 +RETENTIONTIME: 3.288845 +PRECURSORMZ: 226.1663 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +85.05116 203704 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1795800 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 4360152 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 3992152 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 3296917 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 489124 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 11922340 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 311190 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 143123 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 152844 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" +114.06643 5615716 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" +125.0461 170765 "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True" +127.09787 169642 "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4" +128.08185 4145137 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 167032 +138.07761 953215 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 8482599 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 208846 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True" +168.0881 343548 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12923365 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 137608 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 243943 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True" + +NAME: Triadimefon +SCANNUMBER: 4753 +RETENTIONTIME: 6.495691 +PRECURSORMZ: 294.101 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16N3O2Cl +INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N +INCHI: +SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 34 +91.05441 220380 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.03366 110759 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +94.04145 226678 "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04928 293143 "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +98.99973 2161492 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +103.03109 47635 "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl" +105.04505 158971 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +107.04936 77343 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +109.0651 56624 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +110.03504 91263 "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True" +110.99978 78358 "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True" +111.04436 239293 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +113.0154 1133437 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +119.04944 129126 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.06059 60561 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +120.05734 170448 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +121.03985 123630 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +125.01533 88037 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +126.99488 4331208 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" +127.03099 234800 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl" +129.01041 2984985 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" +133.10155 53571 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +137.01562 52817 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +139.00583 1903109 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +141.0105 4051184 "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True" +146.07265 75724 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" +147.08089 154110 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +155.02592 1609516 "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO" +159.02092 270169 "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2" +161.09631 105167 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +173.50877 58953 +175.07544 124355 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" +190.09877 46793 "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False" +197.073 124633 "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO" + +NAME: Trifloxystrobin +SCANNUMBER: 8085 +RETENTIONTIME: 7.117416 +PRECURSORMZ: 409.1378 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H19N2O4F3 +INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N +INCHI: +SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 20 +89.03905 311273 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05465 552137 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +105.07049 281496 "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9" +116.05004 3644672 "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True" +117.05774 1059431 "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False" +118.06553 996646 "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True" +119.04944 261371 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +130.06567 752094 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" +131.07352 3968814 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" +132.04504 549533 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" +132.08128 1313192 "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N" +134.06033 476020 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" +145.02644 9201794 "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" +146.06033 1786913 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True" +147.06844 435652 "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False" +161.0475 625467 +163.03706 449951 "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O" +173.03255 3885334 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" +186.05302 16153518 "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True" +206.08214 362046 "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True" + +NAME: Zoxamide +SCANNUMBER: 7511 +RETENTIONTIME: 7.042906 +PRECURSORMZ: 336.0327 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H16Cl3NO2 +INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N +INCHI: +SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +122.99966 189624 "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +158.97681 2350836 "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True" +160.99211 84080 "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True" +176.98717 132424 "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True" +186.97179 7551578 "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O" +186.98138 1310863 +203.99802 105210 "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True" + +NAME: Quinoxyfen +SCANNUMBER: 10658 +RETENTIONTIME: 7.693292 +PRECURSORMZ: 308.0046 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H8NOCl2F +INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N +INCHI: +SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 28 +113.04024 951160 "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True" +123.00003 519051 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +123.03591 2234640 +133.05254 505534 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO" +150.01109 1173838 "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN" +162.01112 4388227 "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True" +168.02145 1536952 "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO" +178.01723 957090 +183.97221 586345 "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N" +184.97952 1042789 "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO" +196.98022 34758736 "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False" +209.06372 991608 +210.0717 743797 "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN" +212.97452 543051 +213.98238 16892596 "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True" +217.02182 350576 "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF" +219.02536 368183 "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO" +225.03487 908834 +237.05934 2476225 +238.06659 390133 "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True" +244.03317 3467599 "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN" +245.04095 5069296 +253.02917 653474 +254.03786 417640 "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True" +272.02798 14312807 "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True" +280.00934 1380984 "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN" +287.99789 1053238 "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True" +308.00415 16622164 "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True" + +NAME: Rotenone +SCANNUMBER: 10564 +RETENTIONTIME: 7.674882 +PRECURSORMZ: 395.1498 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22O6 +INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N +INCHI: +SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 118 +91.05441 20240 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +94.04169 8976 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" +95.04953 15733 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" +96.05724 5644 "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O" +103.05439 9409 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.04505 12948 +105.0702 18947 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04936 14407 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +108.05726 28276 "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False" +109.0651 27746 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True" +115.05464 7748 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +118.04178 6690 "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False" +119.04944 11358 "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True" +119.0857 16350 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06523 31422 "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True" +122.03665 11422 "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False" +123.04434 5563 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True" +124.05232 66924 "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False" +125.05998 10770 "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True" +128.06239 12472 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 21798 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.04935 9618 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +132.05725 6374 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" +133.02864 9569 "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True" +133.06488 59218 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +135.04427 48791 "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True" +135.08092 12734 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.05228 31669 "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False" +137.05997 22461 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" +139.07579 190263 "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True" +141.07028 6275 "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True" +142.07797 14608 +143.08594 13615 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True" +144.05733 5067 +145.0649 8486 "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True" +147.04451 61525 "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True" +147.08089 94625 "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True" +148.0522 39063 "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False" +149.02341 19610 "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True" +149.06003 21143 "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True" +150.06783 16274 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2" +151.03905 10391 "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True" +151.07541 203001 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2" +152.04688 7942 "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False" +152.06248 13044 +153.05467 9160 "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True" +155.0705 50109 "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True" +155.08604 5247 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +157.06509 11481 "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True" +157.10156 7250 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +159.0446 58047 "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True" +160.05222 12860 "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False" +161.02338 80194 "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True" +161.0601 108267 "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True" +161.09631 10911 "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True" +162.0676 99660 "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False" +163.03929 24087 "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True" +163.07561 12092 "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True" +164.04738 8000 "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False" +165.05518 11042 "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True" +165.06599 31937 +165.09103 67666 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True" +167.03391 16070 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4" +167.07042 68033 "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True" +167.08607 14650 +169.06497 20549 "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True" +170.07298 47466 +171.0444 8000 "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True" +171.08104 35499 "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True" +173.06004 17137 "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True" +174.06767 6932 "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False" +175.03938 17059 "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True" +175.07544 21766 "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True" +176.04684 21189 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False" +177.05479 232262 "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True" +178.05867 5911 +178.0625 25475 "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False" +179.07047 162479 "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True" +181.04948 12121 "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4" +183.08076 4979 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +185.05991 48654 "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True" +185.09641 26209 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" +187.03905 10827 "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True" +188.04747 5292 +189.05499 13091 "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True" +189.09126 53174 "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True" +191.07039 460509 "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True" +192.07661 134602 +192.07805 420800 +193.04977 5384 "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True" +193.0865 52606 "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True" +195.08057 343831 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +197.05963 10859 "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True" +198.06796 244073 "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False" +199.07576 11375 "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True" +201.09085 5454 "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True" +203.07065 271508 "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True" +205.0499 11121 "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True" +211.07547 11767 "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True" +213.05545 8031 "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True" +213.09134 496635 "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True" +219.06538 18652 "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True" +220.07301 15899 +223.07542 20667 "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True" +226.06303 9493 "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False" +229.08595 8069 "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True" +241.08595 34858 "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True" +309.07611 9652 "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True" +319.09708 7916 "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4" +321.11215 19786 "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4" +331.09756 10399 "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True" +333.11328 6140 "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True" +334.08463 6723 +335.12769 6532 "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True" +337.1073 11225 "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True" +347.091 7782 "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True" +349.10764 9303 "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True" +377.13797 5836 "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True" + +NAME: Secbumeton_1 +SCANNUMBER: 2214 +RETENTIONTIME: 3.185351 +PRECURSORMZ: 226.1667 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N +INCHI: +SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +85.05116 254026 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1248785 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" +86.03511 7693232 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 2045746 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 2776563 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 1175450 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 9824308 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 496522 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 223643 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +114.06643 4195590 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +128.08185 3094754 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +138.07761 783556 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 19868644 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +168.0881 278497 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12296676 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 1858746 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" + +NAME: Secbumeton_2 +SCANNUMBER: 2376 +RETENTIONTIME: 3.288845 +PRECURSORMZ: 226.1663 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N +INCHI: +SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +85.05116 203704 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +85.07622 1795800 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +86.03511 4360152 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +96.05572 3992152 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.03974 3296917 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" +99.06665 489124 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" +100.05066 11922340 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +110.04619 311190 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 143123 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 152844 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True" +114.06643 5615716 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +125.0461 170765 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True" +127.09787 169642 "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True" +128.08185 4145137 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" +129.0112 167032 +138.07761 953215 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +142.07253 8482599 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07755 208846 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" +168.0881 343548 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" +170.10394 12923365 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" +184.11964 137608 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" +226.16615 243943 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" + +NAME: Spiroxamine_1 +SCANNUMBER: 3100 +RETENTIONTIME: 4.508498 +PRECURSORMZ: 298.2746 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N +INCHI: +SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +100.11219 3396827 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" +102.09142 137060 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" +126.12786 85740 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" +144.13857 3215019 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" + +NAME: Acibenzolar-S-methyl +SCANNUMBER: 6504 +RETENTIONTIME: 7.209623 +PRECURSORMZ: 210.9997 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H6N2OS2 +INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N +INCHI: +SMILES: CSC(=O)c1cccc2c1snn2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +90.96726 85952 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2" +91.05441 657143 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.04928 118440 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +96.00319 401311 +104.02592 176500 "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False" +105.04505 89136 "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" +106.99528 418903 "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True" +108.00302 780675 +109.0107 470651 "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +111.02646 108320 "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True" +121.01091 958564 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" +122.01855 285730 +134.99037 663158 "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True" +135.99904 120240 +136.00926 5947453 +139.97499 2000969 +152.98305 216362 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" +167.97003 464522 +210.99977 327401 "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True" + +NAME: Bupirimate +SCANNUMBER: 3267 +RETENTIONTIME: 6.076324 +PRECURSORMZ: 317.1649 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H24N4O3S +INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N +INCHI: +SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 55 +86.07153 235598 "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True" +93.07003 108137 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.06072 255743 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" +95.08585 244503 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" +96.04461 1438629 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +96.08099 127976 "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True" +97.03999 368735 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" +98.06032 1406789 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" +107.07314 137145 "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N" +108.01175 7604676 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +109.0761 227922 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06014 169356 "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True" +110.0716 162792 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +110.09671 354193 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" +120.081 147452 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" +122.07138 411681 "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True" +122.09673 123475 "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" +123.05569 195728 "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O" +123.09197 115035 "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True" +124.06344 181991 +136.0872 149699 "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True" +137.05867 120788 +137.09485 160672 +138.06628 1098460 "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True" +138.09154 233604 "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True" +138.10286 398553 "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" +139.07446 1057776 +139.12334 148466 "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True" +140.10709 5071826 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" +148.08701 244501 "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True" +150.10286 2737236 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +151.07442 131788 +151.11079 210989 +151.12326 149447 "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True" +152.08211 600122 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" +164.08234 442472 "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True" +165.08989 1444691 +165.10242 2298446 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True" +166.09755 10809536 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 1006139 +179.12965 335810 "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4" +180.11362 538952 "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True" +180.14995 435438 "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True" +182.12912 1149384 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" +191.11787 124435 "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True" +192.14951 246681 "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" +193.13402 1395706 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" +194.12903 1925937 "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True" +208.14435 1874942 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True" +209.17653 127377 "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4" +210.15997 6891096 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" +224.17574 413548 "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O" +237.20732 1204267 "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4" +262.08615 349666 +272.10626 143082 "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True" + +NAME: Buprofezin +SCANNUMBER: 5627 +RETENTIONTIME: 7.028851 +PRECURSORMZ: 306.1638 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H23N3OS +INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N +INCHI: +SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +86.06017 3955916 "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" +95.04928 722739 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.03746 765607 "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True" +102.99629 1020337 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS" +106.06516 49438552 "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True" +145.04333 786651 "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True" +208.05412 1036458 "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True" + +NAME: Carboxin +SCANNUMBER: 2650 +RETENTIONTIME: 5.514598 +PRECURSORMZ: 236.0745 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13NO2S +INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +86.99005 83162 "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" +89.00569 35962 "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True" +92.0498 113299 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +93.0575 2928372 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" +94.06519 52720 +95.04928 67153 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True" +99.02643 59993 "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True" +104.04956 151593 "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" +105.04476 45581 +115.02152 31967 "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True" +120.04463 57401 "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" +124.02155 960327 "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True" +128.04956 63924 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" +132.04463 580531 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True" +138.03711 35055 "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS" +143.01614 2499380 "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S" +146.06033 163428 "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True" +148.02174 69210 "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True" +162.03714 126130 "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True" +165.02444 140508 +166.03207 97516 "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True" + +NAME: Clethodim_1 +SCANNUMBER: 4128 +RETENTIONTIME: 6.687163 +PRECURSORMZ: 360.1401 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H26NO3ClS +INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N +INCHI: +SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 93 +89.0422 26517 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" +91.05441 49957 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.04956 6055 +93.0575 11783 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +93.07003 33788 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06519 21009 +95.04928 65958 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" +95.0856 11343 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.04461 77264 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" +98.06032 83926 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +103.05439 27407 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.04505 6981 +105.07019 30263 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.06516 86354 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.04936 34964 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +107.08563 8621 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.0446 28107 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" +108.08108 167346 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 32723 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" +110.06014 31720 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" +110.09671 12453 "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N" +111.04435 12775 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" +111.06791 6651 +114.05498 7671 "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True" +114.0916 11353 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" +115.0543 6778 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.05739 8001 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +117.06997 20495 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06519 20951 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.04944 18911 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.06059 9053 +119.0857 23128 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.04463 7579 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO" +120.081 8457 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.06487 56724 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.06016 65198 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" +122.09673 13384 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" +123.04433 7289 "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True" +124.03934 5264 "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True" +124.07605 20748 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" +127.02138 23658 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" +128.06201 5671 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 5839 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.0731 6698 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +131.08559 5362 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.08089 18560 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.06488 10377 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +133.10155 8105 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.06033 147188 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" +134.09659 13221 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +135.08049 8346 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.03949 70010 "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True" +136.07568 371565 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +136.11234 9112 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" +137.05997 23108 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" +138.05496 9422 "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" +138.09154 20890 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" +144.08099 5145 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" +145.0649 6292 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +146.06033 26112 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +146.09634 7672 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" +147.04402 77322 "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" +147.08089 12959 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.0759 20412 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" +149.04733 5916 +149.06003 102646 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" +150.05499 6525 "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True" +150.09151 15556 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" +150.12804 6161 "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N" +152.07053 18217 "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" +158.04488 6800 +160.07613 16467 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" +160.11201 5212 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" +161.0601 8950 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" +161.09631 9597 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +162.0554 6952 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2" +162.0914 19731 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" +163.06274 15231 "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" +164.07106 350022 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" +164.10716 16374 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" +166.08664 512799 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" +166.12283 13211 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" +167.09418 26398 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" +173.50754 5344 +178.08673 16500 "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True" +178.12309 12987 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" +180.08443 5978 "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS" +180.10194 6844 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" +190.1227 6425 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" +192.10233 16067 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" +206.11787 6696 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" +212.11047 16431 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" +240.10542 8682 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" + +NAME: Clethodim_2 +SCANNUMBER: 7016 +RETENTIONTIME: 7.277172 +PRECURSORMZ: 360.1401 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H26NO3ClS +INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N +INCHI: +SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 68 +89.0422 98238 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" +91.05464 171745 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.05774 38046 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" +93.07027 136004 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.06543 101832 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N" +95.04953 227900 "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" +95.08585 40869 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.04461 221541 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" +98.06032 529705 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" +103.05467 131256 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.07019 127685 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.06545 53082 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" +107.04936 136788 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" +107.08593 34588 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.0446 65341 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" +108.08108 867554 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.0651 107578 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" +110.06044 125419 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" +111.04435 54097 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" +111.06822 33474 +114.0916 70953 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" +117.07031 92684 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.06553 57896 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.04944 77592 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +119.0857 101869 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.081 44118 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.06523 314215 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.06016 283363 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" +122.09673 58647 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" +124.07605 110151 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" +127.02138 108658 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" +133.10155 43604 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.06033 82368 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" +134.09659 80374 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +135.08092 42793 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.07613 1946515 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +136.11234 44348 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" +137.05997 112159 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" +138.05539 37327 "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" +138.09154 107538 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" +146.06033 140672 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +146.09682 35123 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" +147.04449 448482 "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" +147.06795 32058 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" +147.08089 54066 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.0759 90038 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" +149.06003 660024 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" +150.09151 33706 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" +152.07103 119001 "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" +161.0601 46725 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" +161.09631 40686 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +162.09196 88271 "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO" +163.06331 31458 "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" +164.07106 2144695 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" +164.10716 97593 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" +166.08664 3133889 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" +166.12283 98337 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" +167.09418 133413 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" +177.07883 31343 "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False" +178.12309 80524 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" +179.09425 38320 "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False" +180.10194 39682 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" +190.1227 42958 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" +192.10233 115116 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" +206.11787 45529 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" +208.13387 37258 "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True" +212.11047 103531 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" +240.10542 87328 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" + +NAME: Clothianidin +SCANNUMBER: 1358 +RETENTIONTIME: 2.767634 +PRECURSORMZ: 250.0162 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H8N5O2ClS +INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +113.01702 68898 "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True" +131.96729 1556136 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" +146.97801 24619 "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True" +168.04659 701063 +169.05435 2394222 "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True" +172.98125 33776 +174.9729 46060 "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS" +203.01552 30320 "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True" +204.02304 121736 +206.01546 199604 "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS" +220.01871 34828 +250.01668 782407 "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True" + +NAME: Cyazofamid +SCANNUMBER: 4651 +RETENTIONTIME: 6.824718 +PRECURSORMZ: 325.0526 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H13N4O2ClS +INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +108.01175 7160721 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +216.03249 215458 "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True" +217.0407 634975 +218.0482 106134 "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True" +225.11369 156877 "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4" +226.12143 91884 +233.06017 429313 "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4" +251.07034 448093 "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O" +251.10664 310661 +261.09036 1553497 "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4" +279.10236 522333 +325.052 1817226 "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True" +325.14325 121241 +325.23611 85648 + +NAME: Ethiprole +SCANNUMBER: 2873 +RETENTIONTIME: 5.828761 +PRECURSORMZ: 396.991 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H9N4OCl2F3S +INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 11 +212.94865 522963 "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" +227.9595 466048 "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" +240.95441 720208 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" +254.9706 13822754 "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" +263.97287 158454 "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O" +271.93167 238242 "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS" +288.95517 162603 "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True" +288.96835 478467 "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O" +315.97946 548987 +323.93817 233169 "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S" +350.94952 1933706 "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False" + +NAME: Ethofumesate +SCANNUMBER: 3176 +RETENTIONTIME: 6.01901 +PRECURSORMZ: 287.0957 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H18O5S +INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N +INCHI: +SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +121.06523 2086509 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +149.09618 158152 "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True" +161.0601 278315 "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" +162.0676 51729 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False" +163.07561 321436 "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +179.07047 102226 "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True" +241.05281 803837 "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True" +259.06424 3450423 "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True" +277.07498 105295 +287.09497 1000737 "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True" + +NAME: Fenamidone +SCANNUMBER: 4022 +RETENTIONTIME: 6.626915 +PRECURSORMZ: 312.1172 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H17N3OS +INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N +INCHI: +SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 23 +92.0498 32114948 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +103.05439 9639649 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.04984 654872 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True" +118.05279 339058 "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False" +120.081 4707760 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True" +124.07605 564026 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" +133.06364 333596 +133.07642 2035568 "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2" +134.07159 10042268 "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True" +150.02492 4123380 +158.07153 1565433 "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3" +161.07108 557286 "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True" +165.04834 2679578 "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True" +170.09679 350930 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" +194.09637 1767185 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" +195.09152 465030 "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2" +206.08372 504328 +207.06779 429040 +211.12321 535099 "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2" +219.09235 850480 "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2" +221.0947 1138537 +236.11884 5452674 "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True" +237.04855 688489 "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S" + +NAME: Fipronil +SCANNUMBER: 3428 +RETENTIONTIME: 6.367518 +PRECURSORMZ: 436.9474 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4N4OCl2F6S +INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 44 +85.96982 4313 "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True" +113.00444 3712 +113.98832 5133 +139.99144 7362 "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True" +212.94781 4882 "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" +221.00912 225249 "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True" +227.95949 26131 "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" +228.96689 57334 "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False" +229.97443 5477 "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True" +238.95135 20431 "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False" +239.95872 31698 "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True" +240.95441 5173 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" +246.00426 38514 "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True" +246.98785 4361 "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O" +249.00337 20177 "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O" +252.98164 49955 "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S" +253.96179 34002 "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False" +254.96948 369569 "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" +255.97771 5120 "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False" +256.92007 8581 "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S" +257.96988 6310 "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S" +258.00436 15884 "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True" +262.96518 141114 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" +263.94986 4319 "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS" +264.95398 10810 "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True" +265.00839 13074 "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O" +266.97012 5374 "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True" +270.00439 13928 "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True" +270.92358 71148 "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS" +277.9621 52537 +280.97632 110429 "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS" +281.98138 13157 "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True" +284.00772 9139 +285.01489 32296 "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True" +287.96118 3855 "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS" +289.97687 181252 "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS" +305.97165 38958 "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS" +314.97189 30271 "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S" +315.97946 17897 +319.98468 18911 +332.98279 23894 "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True" +341.94772 7327 "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True" +350.94775 6206 "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True" +367.95102 6446 + +NAME: Flufenacet +SCANNUMBER: 3663 +RETENTIONTIME: 6.476889 +PRECURSORMZ: 364.0744 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13N3O2F4S +INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N +INCHI: +SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +124.05603 201655 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN" +152.0509 5487354 "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True" +152.08713 528888 "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True" +194.09782 19271964 "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True" +364.07422 2107439 "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True" + +NAME: Hexythiazox +SCANNUMBER: 7986 +RETENTIONTIME: 7.46046 +PRECURSORMZ: 353.1096 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H21N2O2ClS +INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N +INCHI: +SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +115.0543 1419536 "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +116.06212 1728574 "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" +117.05739 141175 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" +125.01533 77703 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +132.08089 464129 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.06488 142255 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +133.08878 1059309 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +140.04968 116606 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05769 118308 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +143.06068 285902 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +151.03107 3098662 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +153.03435 252766 "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O" +159.06828 444319 "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO" +168.05769 6763262 "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True" +176.02615 779438 "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True" +194.03688 1165217 "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True" +210.01369 101590 "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True" +228.02509 203533 "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True" + +NAME: Mefenacet +SCANNUMBER: 6090 +RETENTIONTIME: 7.143147 +PRECURSORMZ: 299.0857 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H14N2O2S +INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +91.05441 4904942 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.07003 396728 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04928 309109 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +103.05439 240325 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.05748 315163 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False" +118.06553 748880 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +120.081 20302168 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +136.02161 2145909 "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True" +148.0759 2833957 "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True" +152.01669 272045 "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True" + +NAME: Mesotrione +SCANNUMBER: 1880 +RETENTIONTIME: 4.438974 +PRECURSORMZ: 340.0492 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13NO7S +INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N +INCHI: +SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +92.0498 20384 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +94.02896 22521 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" +95.01298 42541 "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True" +104.01339 1414098 "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO" +107.0131 68271 "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2" +108.02079 22960 "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False" +111.04435 27776 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True" +119.01284 29585 "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2" +122.02398 38301 "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True" +136.03949 15704 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2" +154.97983 175640 "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S" +166.0137 179306 "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4" +170.00336 47194 "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N" +182.0032 34021 "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False" +214.06305 78325 "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False" +216.00862 81842 "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2" +227.99644 875193 "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True" +260.02258 25724 "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S" +275.03772 37760 "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S" +293.04776 19676 "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True" +294.05606 18376 + +NAME: Methoprotryne +SCANNUMBER: 2365 +RETENTIONTIME: 4.953537 +PRECURSORMZ: 272.1545 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H21N5OS +INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N +INCHI: +SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +91.03273 1224280 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +103.03277 469421 "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True" +108.05575 1098439 "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True" +116.0279 2387399 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +125.0825 7238442 "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True" +150.07768 1073510 "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True" +152.09319 544524 "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True" +156.03424 386143 "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True" +156.05936 523005 "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True" +158.04967 579874 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +170.04977 30639952 "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True" +198.08067 12326767 "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True" +212.09639 2176296 "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True" +230.10741 452827 "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True" +240.1284 1276547 "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True" + +NAME: Metribuzin +SCANNUMBER: 1932 +RETENTIONTIME: 4.458099 +PRECURSORMZ: 215.0965 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H14N4OS +INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N +INCHI: +SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 62 +85.08886 22454 "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False" +87.00137 169483 "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True" +88.00926 84542 +89.01718 426359 "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True" +95.06072 92527 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" +96.04461 50118 "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True" +97.06514 96987 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True" +98.05901 20223 +99.09205 39234 "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True" +104.02791 100681 "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True" +108.06841 101836 +109.07641 56085 "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06014 53533 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True" +110.08431 26239 +114.03733 55997 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS" +114.99636 118244 "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True" +115.0202 36933 +116.01549 91102 +117.01186 22228 "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True" +123.05569 75674 "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True" +123.07951 19671 +124.06344 40346 +124.08718 18832 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3" +125.07124 54613 "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True" +125.0825 115086 "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4" +126.10277 28501 "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3" +129.03598 19818 +130.03105 252134 +131.0276 22354 +131.03888 1631897 "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True" +139.03265 27241 "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True" +139.09824 52072 "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True" +140.04034 101100 +141.03566 33429 +141.04825 19469 "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True" +143.06389 91872 "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True" +144.03552 36694 +145.05458 227341 "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S" +147.91982 56049 +147.93188 52360 +147.93575 42677 +147.94106 55028 +153.07755 94895 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True" +154.04378 27710 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S" +155.05132 25496 +155.06427 49916 "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True" +156.05936 708006 "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S" +157.04344 120558 "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS" +157.05453 30768 "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S" +168.02261 18988 "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS" +170.07477 29338 "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True" +171.05882 968992 "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True" +171.07022 30976 "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True" +171.08282 34546 +172.07808 172693 +173.50877 74710 +182.03879 33707 "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True" +183.04619 29308 +184.05394 333698 "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True" +186.08231 47791 +187.10153 1851092 "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True" +215.09644 112225 "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True" + +NAME: Prometryne +SCANNUMBER: 2407 +RETENTIONTIME: 4.990861 +PRECURSORMZ: 242.1439 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N +INCHI: +SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +85.05116 4457818 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 8009682 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05572 6069758 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" +102.03746 367626 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 4165152 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 444450 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" +113.0825 1093208 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" +116.0279 11189147 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 4951850 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" +144.05917 3781341 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04646 408855 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" +158.04967 34215304 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +173.50693 425480 +186.08095 16656961 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True" +200.09659 2036050 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True" + +NAME: Pyridaben +SCANNUMBER: 8415 +RETENTIONTIME: 7.556859 +PRECURSORMZ: 365.1459 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25N2OClS +INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N +INCHI: +SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +147.11726 1746679 "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +309.0834 39061400 "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True" +365.14478 6893662 "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True" + +NAME: Simetryn +SCANNUMBER: 1608 +RETENTIONTIME: 3.75983 +PRECURSORMZ: 214.1124 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H15N5S +INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +91.03273 299056 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05597 10435853 "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 159989 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +113.0825 349517 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 6039216 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +124.08718 4340512 "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True" +138.07761 424357 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" +144.05917 2698291 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04967 123923 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" +166.10905 576911 "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True" +186.08095 411980 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True" +214.11266 506708 "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True" + +NAME: Sulfentrazone +SCANNUMBER: 2110 +RETENTIONTIME: 4.825635 +PRECURSORMZ: 386.99 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H10N4O3Cl2F2S +INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N +INCHI: +SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 48 +92.03084 36986 "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" +109.9793 24541 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" +111.99506 13105 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" +127.99009 18850 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO" +136.99023 73690 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2" +139.00583 127950 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +145.95616 142592 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N" +146.00066 61013 "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2" +146.96414 17631 "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4" +149.04001 58665 "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False" +155.00107 516575 "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3" +157.95639 179021 "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True" +163.96677 638082 "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3" +172.96719 294246 "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True" +173.50693 15383 +173.95125 25670 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" +173.97466 222766 "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False" +175.96661 26415 "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO" +178.01723 464585 "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3" +180.03255 13838 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" +182.01176 108423 "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O" +186.98276 774653 "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2" +190.97755 43534 "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O" +198.94617 336099 "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True" +200.96233 30494 "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True" +212.00275 22753 "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N" +213.9933 128858 "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True" +218.9523 26640 "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O" +221.02235 12118 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O" +222.03113 12834 "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3" +223.03876 132014 "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2" +226.96516 14865 "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3" +232.00861 308335 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O" +245.96388 122236 "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2" +246.97118 31675 "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3" +256.99966 41655 "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True" +258.00772 138182 "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False" +271.01935 68960 "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True" +272.02798 110904 +273.035 1123625 "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True" +274.04276 16257 +279.98544 298347 "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True" +286.99054 64325 "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True" +287.99789 19349 "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False" +289.03033 15241 "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2" +306.99692 72556 "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True" +308.00412 68794 +336.99271 19232 "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True" + +NAME: Terbutryn +SCANNUMBER: 2407 +RETENTIONTIME: 4.990861 +PRECURSORMZ: 242.1439 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +85.05116 4457818 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" +91.03273 8009682 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" +96.05572 6069758 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" +102.03746 367626 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" +110.04619 4165152 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" +110.0716 444450 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +113.0825 1093208 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" +116.0279 11189147 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True" +138.07761 4951850 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" +144.05917 3781341 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True" +158.04646 408855 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" +158.04967 34215304 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True" +173.50693 425480 +186.08095 16656961 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" +200.09659 2036050 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True" + +NAME: Thiabendazole +SCANNUMBER: 1232 +RETENTIONTIME: 2.44406 +PRECURSORMZ: 202.0437 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H7N3S +INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N +INCHI: +SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +92.0498 482307 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +131.06062 3699935 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" +143.06068 408061 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" +158.07153 301732 "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True" +170.07179 139529 "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True" +175.03255 9873992 "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True" +202.04396 3731232 "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True" + +NAME: Thiacloprid +SCANNUMBER: 1685 +RETENTIONTIME: 4.159843 +PRECURSORMZ: 253.0315 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H9N4ClS +INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N +INCHI: +SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +90.03403 1177314 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True" +91.04182 256154 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False" +98.99973 1052050 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +108.0446 146293 +126.01085 11655971 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" +144.02113 633179 + +NAME: Thiamethoxam +SCANNUMBER: 1108 +RETENTIONTIME: 2.35524 +PRECURSORMZ: 292.0273 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H10N5O3ClS +INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N +INCHI: +SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +131.96729 856494 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" +174.9729 61417 "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True" +180.04681 65222 +181.0547 129376 "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S" +210.05699 499700 +211.06477 3262623 "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True" +245.02655 33196 "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True" +246.0343 359117 +248.02554 112237 "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S" +292.02722 584625 "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True" + +NAME: Tricyclazole +SCANNUMBER: 2638 +RETENTIONTIME: 5.514598 +PRECURSORMZ: 190.0439 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H7N3S +INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N +INCHI: +SMILES: Cc1cccc2c1n1cnnc1s2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +92.0498 1103195 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" +109.01101 3220386 "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" +119.06059 619856 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" +127.02138 192273 +129.04501 178061 "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True" +130.04021 316945 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" +136.02161 16492967 "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True" +137.01691 212259 "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S" +163.03258 14491751 "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True" +190.04391 4390148 "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True" + +NAME: Fenarimol +SCANNUMBER: 2801 +RETENTIONTIME: 6.876775 +PRECURSORMZ: 331.0412 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12N2OCl2 +INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N +INCHI: +SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 60 +129.01041 62692 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +138.99483 4713270 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 348352 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +140.02657 87193 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +149.01559 101793 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" +156.06877 160067 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" +157.07619 145321 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +160.97346 447898 +161.97681 363570 +164.0265 120667 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" +165.07053 109460 "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9" +178.07843 118150 "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10" +183.0555 74353 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" +184.06332 56066 +185.07138 63091 "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True" +189.07033 2498508 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +192.02161 92048 "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True" +192.04518 47251 "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False" +199.0313 150848 "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.03886 96007 +203.07297 92058 +204.08092 678200 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" +205.06487 253030 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" +205.08929 197254 +206.07339 64967 "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN" +212.03918 81877 +216.08105 187436 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" +217.06558 157687 "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O" +219.0323 135275 "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True" +220.0406 48463 +223.03162 1274143 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" +224.03886 340107 +225.04663 54849 "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True" +231.0923 53552 "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2" +232.07594 380360 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" +232.09967 52199 +232.99239 244669 "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True" +233.08405 997290 +235.00783 124586 "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +238.04195 729158 "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True" +240.05751 690775 "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True" +241.04176 517674 "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True" +241.06586 115853 +242.08463 143951 +243.09258 198185 "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True" +250.04214 378960 "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True" +251.0031 434485 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True" +251.02657 76166 "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO" +251.05006 585923 +252.03401 1565574 "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False" +259.00827 2379846 "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True" +259.08661 47950 "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True" +266.03717 318342 "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True" +267.04504 216878 "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False" +267.06848 215642 "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True" +268.05276 3869425 "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True" +276.03445 91579 "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True" +277.0527 143152 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True" +278.06161 515869 +279.06857 114232 "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True" + +NAME: Fenbuconazole +SCANNUMBER: 3202 +RETENTIONTIME: 7.045859 +PRECURSORMZ: 337.1223 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17N4Cl +INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N +INCHI: +SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 9 +89.03882 491858 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05441 1708709 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +103.05439 763259 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +125.01532 31583906 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.062 614101 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.07021 1018109 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +139.0309 716816 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +155.06064 335216 "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True" +163.0309 736285 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" + +NAME: Fluquinconazole +SCANNUMBER: 3422 +RETENTIONTIME: 7.093534 +PRECURSORMZ: 376.0173 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H8N5OCl2F +INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +108.02471 848273 "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True" +123.99523 983397 "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +126.03514 85852 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" +158.97679 294325 "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2" +163.03033 1264696 "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True" +181.04097 120423 "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O" +195.05714 105799 +243.01224 134077 "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2" +244.01985 783328 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO" +251.97818 94741 "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN" +272.01474 3792436 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False" +278.98978 1325774 "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True" +279.97287 100928 "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True" +287.02576 171499 +306.98392 7738432 "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True" +313.02911 148350 "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True" +314.03632 96754 +324.99539 291864 +331.97888 91552 "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True" +339.01056 449848 +349.00613 731296 "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True" +349.98984 271485 + +NAME: Flutriafol +SCANNUMBER: 1408 +RETENTIONTIME: 5.240544 +PRECURSORMZ: 302.1111 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H13N3OF2 +INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N +INCHI: +SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 11 +109.04492 5549990 "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True" +113.03991 603136 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" +123.02199 197823 +123.02419 14667272 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03517 2231147 +137.03973 187845 "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True" +165.06996 216662 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +194.05283 196543 "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False" +195.06081 577107 "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True" +214.05884 311976 +215.0668 353163 "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True" + +NAME: Fuberidazole +SCANNUMBER: 1202 +RETENTIONTIME: 2.456748 +PRECURSORMZ: 185.0715 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H8N2O +INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N +INCHI: +SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +92.0498 2714348 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" +103.05439 924742 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +118.05279 1356359 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False" +119.06059 1561269 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True" +128.04956 416024 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" +129.04501 934098 "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True" +129.05762 1711080 "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False" +130.06528 5627980 "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True" +131.06062 2006719 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" +142.05298 1703655 +143.06068 769483 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" +155.06064 2222038 "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True" +156.06877 35950644 "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False" +157.07619 39653584 "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True" +185.0714 6790632 "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True" + +NAME: Cyproconazole_1 +SCANNUMBER: 1619 +RETENTIONTIME: 6.138374 +PRECURSORMZ: 292.122 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +INCHI: +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +89.03882 111896 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +125.01532 6537308 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99483 329090 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 166501 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" + +NAME: Cyproconazole_2 +SCANNUMBER: 1786 +RETENTIONTIME: 6.36811 +PRECURSORMZ: 292.1225 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +INCHI: +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 4 +89.03882 144933 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +125.01532 8553550 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +138.99483 403028 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 198856 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" + +NAME: Diclobutrazol +SCANNUMBER: 2657 +RETENTIONTIME: 6.830443 +PRECURSORMZ: 328.0983 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H19N3OCl2 +INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 11 +122.99965 485826 "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +125.01532 529574 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" +137.01562 496542 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 45675696 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03891 599051 +172.9556 1689517 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" +172.99223 1044544 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97104 486149 "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O" +186.97108 498843 "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O" +190.96622 746907 +199.00793 579087 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" + +NAME: Difenoconazole +SCANNUMBER: 4342 +RETENTIONTIME: 7.351549 +PRECURSORMZ: 406.0727 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17N3O3Cl2 +INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N +INCHI: +SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 13 +129.07021 341601 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +139.00626 338485 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +141.01048 334473 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +152.06247 924840 +153.07042 500230 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +181.06517 598188 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +187.03149 1315167 "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl" +188.03915 3752594 +215.02702 454036 "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO" +216.03418 363614 "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N" +223.00838 2665156 "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2" +251.0031 32513990 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True" +264.98291 3756956 "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" + +NAME: Diniconazole +SCANNUMBER: 3119 +RETENTIONTIME: 6.999194 +PRECURSORMZ: 326.0832 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N3OCl2 +INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 52 +87.0807 115189 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" +110.0716 52760 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True" +123.00002 65949 "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" +136.00755 116731 +137.01562 125799 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +141.07028 87788 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +143.08594 53581 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.0649 52799 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +148.08749 54447 "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True" +150.02344 61653 +153.07042 57255 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" +154.07816 75541 +158.97679 4013011 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +162.0233 223821 +164.03891 43958 +165.01022 141964 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" +166.0183 79777 "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N" +169.10155 324107 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.97658 348553 "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True" +172.95621 929271 "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O" +172.96719 160833 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +172.99223 196389 "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True" +175.0313 83110 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" +176.03931 389366 +179.02609 125863 "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO" +180.03384 98155 "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N" +182.07175 55824 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" +182.97643 126111 "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True" +184.99236 46623 "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True" +185.98766 43685 "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True" +189.0215 81465 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" +189.04662 463062 "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl" +190.02985 105876 "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO" +191.02502 124599 "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O" +193.04185 237565 "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO" +196.99208 133380 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2" +203.03725 47288 "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2" +203.06287 40626 "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True" +204.07076 337511 +205.01678 42726 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O" +207.0574 131489 "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO" +209.9998 62865 +216.03247 187324 "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True" +217.0407 287524 "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False" +224.01547 69804 +230.04839 54464 "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3" +234.04297 67828 "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True" +240.0096 86885 "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True" +252.00932 126391 "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True" +264.0097 43206 "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3" +270.01987 48934 "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True" +278.02554 102202 "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True" + +NAME: Epoxiconazole +SCANNUMBER: 3124 +RETENTIONTIME: 6.999194 +PRECURSORMZ: 330.0806 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H13N3OClF +INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N +INCHI: +SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +91.05464 783917 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +101.03878 454726 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +113.01572 623551 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +113.04023 604178 "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO" +119.04978 1591248 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" +121.04307 362239 +121.04521 27069946 "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True" +123.02455 5942544 "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03517 2030362 +129.04501 7068444 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +138.99483 468356 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +141.01048 1219612 "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True" + +NAME: Etaconazole +SCANNUMBER: 2581 +RETENTIONTIME: 6.802904 +PRECURSORMZ: 328.0626 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H15N3O2Cl2 +INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N +INCHI: +SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +122.99965 480348 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.01532 599928 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +137.01562 455760 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 39434140 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +164.03891 610435 +172.9556 1469728 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +172.99223 970218 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97166 597883 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" +190.96622 527039 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" +199.00793 567443 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" + +NAME: Ethirimol +SCANNUMBER: 1043 +RETENTIONTIME: 2.246086 +PRECURSORMZ: 210.1608 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H19N3O +INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N +INCHI: +SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 32 +93.07027 325229 "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True" +95.06072 869968 "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True" +95.08585 891568 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" +96.0446 781962 "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True" +97.03999 1008744 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" +98.06031 16588468 "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True" +105.07019 215544 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.07314 1858556 "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False" +109.0761 345145 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" +110.06044 242964 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True" +110.0716 341679 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True" +110.09671 170712 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" +111.07922 353713 +112.11221 261603 "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True" +114.06642 269861 "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True" +120.081 391118 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" +122.07138 761007 "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True" +122.08405 230087 +122.09672 693029 "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" +123.05569 456004 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" +124.06344 347297 +138.06627 3057256 "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True" +139.07446 2046408 +140.10709 14705233 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" +150.10286 1256237 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True" +152.08211 570565 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" +165.10242 2897067 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True" +166.09755 407251 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10577 1091732 +182.12912 2661313 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" +193.13402 1554662 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" +210.15997 2414378 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" + +NAME: Hexaconazole +SCANNUMBER: 2543 +RETENTIONTIME: 6.793731 +PRECURSORMZ: 314.0833 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17N3OCl2 +INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N +INCHI: +SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +115.05463 149487 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +123.00002 104704 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.0157 1580755 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +129.01041 156034 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +136.00755 162737 +139.00626 458884 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" +146.97656 554008 "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True" +149.01559 424582 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 1003022 +153.01047 351412 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" +158.97679 7629371 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +170.97658 545468 "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True" +172.99223 112377 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" +174.97166 740773 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" +184.99236 690533 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" +188.98734 151249 "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True" + +NAME: Ipconazole +SCANNUMBER: 3476 +RETENTIONTIME: 7.112235 +PRECURSORMZ: 334.1694 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24N3OCl +INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N +INCHI: +SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +89.03882 79221 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +95.08585 152078 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True" +109.10148 351087 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True" +115.05463 110112 "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +116.06245 125067 "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" +125.01532 7756546 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.06239 168573 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" +130.078 83461 +139.03134 219182 "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +142.07797 176298 +149.01559 120448 "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True" +151.03107 544953 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +155.06064 99629 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.09335 164234 +163.0309 672001 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" +165.04663 173374 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +177.04655 269267 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True" +191.06258 291856 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True" + +NAME: Metconazole +SCANNUMBER: 3161 +RETENTIONTIME: 7.017605 +PRECURSORMZ: 320.1538 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H22N3OCl +INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N +INCHI: +SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 13 +95.08585 468079 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True" +107.08563 155599 "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True" +125.01532 7873925 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +128.06239 109318 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" +139.0309 414801 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +141.07028 83342 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07797 413140 +151.03107 437268 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +156.09335 90865 +163.0309 398692 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" +165.04663 82686 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +177.04655 645875 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True" +191.06258 194319 "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True" + +NAME: Nuarimol +SCANNUMBER: 1883 +RETENTIONTIME: 6.452959 +PRECURSORMZ: 315.0705 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12N2OClF +INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N +INCHI: +SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 59 +113.03991 15277 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" +123.02419 689099 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" +123.03554 68936 "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2" +128.04956 14564 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +129.01041 14843 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +133.0451 22041 "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True" +138.99483 1332636 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00581 94456 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +140.02657 19300 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" +146.06032 14189 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" +148.05606 39683 "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True" +149.01559 14981 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" +155.06064 19858 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +156.06824 55221 "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2" +157.07619 36997 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" +164.0265 18608 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" +175.06673 21221 "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True" +176.05058 19072 "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True" +177.06996 49682 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +183.0555 30209 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" +183.06081 88118 "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True" +184.06332 19768 +184.06868 59202 +196.06854 97299 +197.07671 61139 "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True" +203.0621 35166 "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True" +204.06998 19803 +204.08092 49291 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" +205.06487 29754 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" +207.06059 882384 "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True" +208.0686 634275 +209.07669 25592 "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True" +217.0218 165488 "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True" +219.03754 41019 "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True" +222.07198 384808 "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True" +223.03162 30017 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" +223.0799 43854 +224.08748 416242 "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True" +225.07111 247098 "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True" +225.09467 22048 +231.03761 14704 "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True" +232.07594 99246 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" +234.07179 197210 "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True" +235.032 192527 "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True" +235.05521 28642 "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO" +235.07939 264307 +236.06332 486776 "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False" +242.08463 14147 +243.03766 1030291 "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True" +250.06654 105369 "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True" +251.07462 143926 "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False" +251.0981 73184 "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True" +252.08234 1413294 "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True" +260.06421 35847 "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True" +261.08243 111553 "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True" +262.0907 121243 +263.09796 32958 "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True" +269.04013 16405 +270.04846 16960 "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True" + +NAME: Paclobutrazol +SCANNUMBER: 1764 +RETENTIONTIME: 6.358851 +PRECURSORMZ: 294.1362 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H20N3OCl +INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N +INCHI: +SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +87.0807 394679 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" +89.03882 144548 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05441 100589 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04928 72012 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +102.04659 60868 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05439 512214 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +113.0154 191248 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +115.0543 61507 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06211 61856 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01532 6037114 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01882 85997 +127.01254 4019573 +129.07021 226797 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.078 602958 +137.01562 331896 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True" +139.0309 780894 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +140.99162 137268 +141.00285 65567 +141.01048 108664 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +151.03107 202825 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +165.04663 986782 "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl" +173.50876 86407 + +NAME: Penconazole +SCANNUMBER: 2459 +RETENTIONTIME: 6.747501 +PRECURSORMZ: 284.0724 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15N3Cl2 +INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N +INCHI: +SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +102.04659 746383 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +122.99965 1405085 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +137.01562 2859486 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +158.97626 62049868 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +172.99223 3885430 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" + +NAME: Propiconazole +SCANNUMBER: 3131 +RETENTIONTIME: 6.999194 +PRECURSORMZ: 342.0777 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N3O2Cl2 +INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N +INCHI: +SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +122.99965 303053 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +158.97626 24240670 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +172.9556 1323126 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +186.97108 391981 "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True" +190.96622 431621 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" + +NAME: Tebuconazole +SCANNUMBER: 2993 +RETENTIONTIME: 6.933391 +PRECURSORMZ: 308.1532 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H22N3OCl +INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N +INCHI: +SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +89.03882 78455 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +103.05439 150981 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" +115.0543 806550 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06211 1104744 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +125.01532 7312966 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +129.07021 192428 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.078 394675 +133.06488 89665 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +137.01562 81241 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +139.0309 552019 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" +143.06068 143813 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" +144.09352 109186 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12" +151.03107 2225088 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" +165.04663 474739 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" +179.0621 93619 "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl" + +NAME: Tetraconazole +SCANNUMBER: 1845 +RETENTIONTIME: 6.434036 +PRECURSORMZ: 372.0302 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H11N3OCl2F4 +INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 6 +115.05463 210733 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +149.01559 493803 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.02344 1143618 "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3" +158.97679 15780315 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +176.96693 301907 "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F" +184.99236 249943 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" + +NAME: Triflumizole +SCANNUMBER: 2640 +RETENTIONTIME: 6.821252 +PRECURSORMZ: 346.094 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H15N3OClF3 +INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N +INCHI: +SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 2 +278.05542 29552484 "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True" +346.09351 955540 "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True" + +NAME: Triticonazole +SCANNUMBER: 2549 +RETENTIONTIME: 6.793731 +PRECURSORMZ: 318.1369 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H20N3OCl +INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N +INCHI: +SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 59 +89.03882 57349 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +91.05464 43853 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +95.04953 68354 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" +95.08585 78735 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True" +105.04505 52373 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" +105.07019 44975 "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" +109.06509 75668 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +109.10148 51915 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True" +113.01572 53023 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" +115.05463 68376 "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True" +123.0806 45319 "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True" +124.08866 67815 "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False" +125.0157 4347652 "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" +127.01254 310325 +128.06239 303332 "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False" +130.078 46406 +138.99483 44710 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +139.03134 105057 "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True" +141.0033 76537 +141.01048 71845 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +141.07028 162099 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07797 64263 +145.0649 84426 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.01559 164192 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True" +150.97079 108504 +151.01263 78052 +151.03107 81877 "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True" +152.0202 168874 +152.06247 59642 +153.06992 138585 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07816 168480 +155.00728 52088 +155.06064 174636 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +155.07307 63253 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" +155.08603 105852 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +156.09389 497246 +160.97346 52002 +161.97681 59631 +162.0233 93274 +162.97058 1449389 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O" +163.0309 743940 "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True" +165.04663 51233 "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True" +165.06996 567265 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07343 191274 +167.0768 126513 +167.08606 45824 "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11" +174.97041 93433 "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O" +175.0313 553302 "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True" +176.03931 76155 +177.04655 73758 "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True" +178.96568 128779 +181.10179 157033 "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True" +185.07611 76498 +188.98663 142622 +189.04662 686868 "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True" +189.05568 66741 +190.04179 48399 "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True" +191.06258 581232 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True" +196.12456 74697 + +NAME: Spinetoram L +SCANNUMBER: 3229 +RETENTIONTIME: 6.970665 +PRECURSORMZ: 760.5021 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C43H69NO10 +INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N +INCHI: +SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +85.06505 76410 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" +87.04429 159491 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" +95.04928 101292 "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True" +97.06514 990457 "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" +98.09655 3217928 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 293676 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 604833 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" +101.06004 88798 "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True" +111.04435 94328 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" +115.0755 369305 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 164399 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" +125.05997 306356 "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True" +127.07556 185334 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" +142.12299 6861919 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +157.08623 113064 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" +160.13321 150610 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +169.10155 133452 "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True" +173.50752 93996 +183.11732 117521 "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True" +211.11166 121662 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True" +213.09132 89441 "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True" + +NAME: Emamectin benzoate +SCANNUMBER: 3373 +RETENTIONTIME: 6.999389 +PRECURSORMZ: 886.5328 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C49H75NO13 +INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N +INCHI: +SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 11 +95.04928 292923 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True" +98.06031 268499 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" +108.08107 688810 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" +109.10148 229513 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True" +114.0916 233366 "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True" +119.08569 201386 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +123.11689 375128 "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True" +126.09174 1876739 "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO" +140.10709 213152 "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO" +158.11794 18414448 "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True" +173.50876 230972 + +NAME: Fenpropimorph +SCANNUMBER: 1283 +RETENTIONTIME: 4.613603 +PRECURSORMZ: 304.2642 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H33NO +INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N +INCHI: +SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +91.05441 1025363 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" +98.09655 5764430 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True" +102.09142 427096 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True" +105.0699 3838997 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08563 608609 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +116.10709 2962134 "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True" +117.06997 1187727 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True" +119.08569 5923314 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True" +130.1226 4460902 "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True" +132.09351 5501752 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" +145.10147 350602 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.11678 29169826 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" +161.13254 881881 "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" +304.26379 2555976 "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True" + +NAME: Spirodiclofen +SCANNUMBER: 4501 +RETENTIONTIME: 7.279784 +PRECURSORMZ: 411.1127 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H24O4Cl2 +INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N +INCHI: +SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +313.03357 548684 +313.03952 12618725 "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True" +411.11246 2380661 "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True" + +NAME: Spinosad +SCANNUMBER: 2899 +RETENTIONTIME: 6.884336 +PRECURSORMZ: 732.4695 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C41H65NO10 +INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N +INCHI: +SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 24 +85.06505 290872 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" +95.08585 281431 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True" +97.06514 4107321 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True" +98.09655 11811636 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 1980639 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 1702591 "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True" +101.05976 1777858 "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True" +113.05991 355791 "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True" +115.0755 428942 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 549097 "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True" +125.05997 1372437 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True" +129.09106 504378 "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True" +142.12299 24420248 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +145.08598 799808 "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True" +155.08551 1085827 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +157.08623 650576 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True" +160.13321 457492 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +169.10155 538427 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +173.50937 310025 +183.08075 246373 "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True" +197.09599 753984 "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True" +199.07574 416158 "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2" +201.0916 354498 "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True" +225.09103 339682 "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True" + +NAME: Spirotetramat +SCANNUMBER: 1978 +RETENTIONTIME: 6.637813 +PRECURSORMZ: 374.1972 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H27NO5 +INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +117.07031 3145654 "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.08569 1788706 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True" +131.08598 559926 "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True" +143.08594 1443391 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True" +145.06535 755443 "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" +145.10147 3741174 "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True" +147.08087 660014 "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True" +155.08603 1939864 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" +157.10155 488130 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +160.11253 518572 "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True" +169.10155 615151 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +173.06003 2045691 "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True" +173.09608 1047769 "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O" +182.10933 614118 +183.11732 922964 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" +188.10699 1101991 "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True" +192.09375 469162 +197.13313 1231311 "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17" +207.11739 667038 "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15" +216.10236 45921764 "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True" +225.12729 615992 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" +244.13345 5845476 "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True" +253.12317 483222 "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2" +270.14972 5260680 "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True" +302.17508 467268 "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True" + +NAME: Spinetoram J +SCANNUMBER: 2785 +RETENTIONTIME: 6.875065 +PRECURSORMZ: 748.4996 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C42H69NO10 +INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N +INCHI: +SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +87.04429 367892 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" +95.04928 288081 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True" +97.06488 2777411 "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" +98.09655 8992013 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" +99.04415 801171 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" +99.08067 1598443 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" +111.04435 203657 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" +115.0755 975367 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" +124.11241 446241 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" +125.05997 894301 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True" +127.07556 507677 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" +142.12299 18851726 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" +157.08623 430463 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" +157.10155 1058798 "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True" +160.13321 524113 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" +171.11707 230127 "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True" +199.11194 246050 "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True" +203.10715 581698 "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True" +217.12222 236328 "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True" + +NAME: Hydramethylnon +SCANNUMBER: 1646 +RETENTIONTIME: 6.67979 +PRECURSORMZ: 495.1986 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H24N4F6 +INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 48 +86.09703 592073 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N" +97.07668 1102254 "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2" +102.04713 162761 "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6" +109.07671 152336 "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2" +111.09241 210434 "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2" +112.08799 1438576 "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3" +112.1001 1334338 +113.10799 1043525 "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2" +126.10352 2018271 "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3" +127.11132 687935 +128.1188 2868988 "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True" +151.03604 3123530 "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True" +153.11414 318101 "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True" +159.04243 1900688 "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3" +163.12367 266550 "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2" +169.04726 264978 +171.04259 9972201 "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3" +178.04718 949330 "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N" +183.04219 978938 "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True" +196.0376 218268 "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True" +198.05374 693364 "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N" +209.05803 231723 "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True" +213.06461 1076938 "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2" +214.04874 274804 +218.05339 138241 "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3" +223.04858 173264 "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True" +225.06474 1428863 "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2" +238.05968 4320120 "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True" +239.08025 155000 "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True" +247.08057 319312 "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4" +253.14586 318558 "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True" +255.08643 272181 "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True" +267.08603 1563035 "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True" +270.13541 250539 +281.12677 392614 "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2" +295.14307 440522 "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2" +298.08517 500719 "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True" +298.15424 170519 "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3" +299.09323 317366 "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4" +307.14276 192450 "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2" +323.14941 13337730 "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True" +328.07541 186287 "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N" +334.15344 701456 "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True" +348.08228 404641 "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True" +353.0658 262110 +366.07346 193709 "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N" +368.08932 5815862 +495.20059 2433116 "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4" + +NAME: Aminocarb_1 +SCANNUMBER: 742 +RETENTIONTIME: 0.8035756 +PRECURSORMZ: 209.129 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16N2O2 +INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +120.05733 176701 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" +122.06016 1917070 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" +136.07611 928093 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" +137.08363 8823033 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" +152.10725 186336 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" + +NAME: Aminocarb_2 +SCANNUMBER: 1198 +RETENTIONTIME: 1.13997 +PRECURSORMZ: 209.129 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H16N2O2 +INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +120.05733 247123 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" +122.06016 2666029 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" +136.07611 1253139 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" +137.08363 12201258 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" +152.10725 242082 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" + +NAME: Propamocarb_1 +SCANNUMBER: 687 +RETENTIONTIME: 0.7535679 +PRECURSORMZ: 189.1603 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H20N2O2 +INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N +INCHI: +SMILES: CCCOC(=NCCCN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 2 +86.0966 201548 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" +102.05516 5038638 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" + +NAME: Propamocarb_2 +SCANNUMBER: 1108 +RETENTIONTIME: 1.081971 +PRECURSORMZ: 189.1603 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H20N2O2 +INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N +INCHI: +SMILES: CCCOC(=NCCCN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 2 +86.0966 107829 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" +102.05516 2507023 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" + +NAME: Formetanate_1 +SCANNUMBER: 711 +RETENTIONTIME: 0.7730471 +PRECURSORMZ: 222.1239 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15N3O2 +INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 13 +93.03365 1796 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +107.04935 1981 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +111.04435 82262 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +118.04142 1927 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" +120.04462 150907 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" +121.03984 67610 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +122.06016 5909 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" +122.75254 1678 +150.98424 1930 +165.1024 143887 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" +173.50876 2616 +200.05632 2056 +208.52768 2170 + +NAME: Formetanate_2 +SCANNUMBER: 1161 +RETENTIONTIME: 1.13043 +PRECURSORMZ: 222.1239 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15N3O2 +INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 15 +91.05441 6330 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.03365 27201 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" +107.04935 4024 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" +111.04435 131558 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +115.05429 3711 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06996 5571 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.04177 4476 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" +120.04462 274740 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" +121.03984 113412 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" +122.06016 7843 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" +124.07605 4049 "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True" +135.04427 4178 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" +145.06488 3067 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +164.95049 3848 +165.1024 263802 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" + +NAME: Mexacarbate +SCANNUMBER: 1328 +RETENTIONTIME: 1.682191 +PRECURSORMZ: 223.1443 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O2 +INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +134.07283 2632951 "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False" +136.07611 26036728 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" +150.092 1572118 "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" +151.09932 54847764 "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False" +166.12282 1541928 "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True" + +NAME: Monceren +SCANNUMBER: 3999 +RETENTIONTIME: 7.14553 +PRECURSORMZ: 329.1426 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H21N2OCl +INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 5 +89.03881 550831 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" +94.06543 635265 "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" +106.06545 446416 "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True" +125.01307 512150 +125.01532 37442116 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" + +NAME: Desmedipham +SCANNUMBER: 2271 +RETENTIONTIME: 6.430396 +PRECURSORMZ: 301.1192 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H16N2O4 +INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 3 +136.03947 1773399 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" +154.04993 1002798 "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True" +182.08162 6480130 "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True" + +NAME: Phenmedipham +SCANNUMBER: 2458 +RETENTIONTIME: 6.570995 +PRECURSORMZ: 301.1185 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +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) +COLLISIONENERGY: +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 2 +136.03947 2596929 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" +168.06587 7038054 "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True" \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/fill.mgf Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,234 @@ +BEGIN IONS +NAME=C001 +IONMODE=Negative +RETENTIONTIME=38.74 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=57 +138.9121 10186226.0 +148.9337 1008656.0 +175.0641 26780143.0 +186.1095 2675456.0 +196.8658 21390430.0 +198.8647 21688594.0 +200.8848 7742528.0 +206.9034 26130980.0 +216.9205 32607700.0 +234.0134 2550129.0 +254.8252 23747536.0 +256.8215 31377637.0 +258.8237 15532799.0 +266.8652 9805546.0 +268.8537 3090354.0 +306.9914 3169316.0 +312.7841 10051801.0 +316.7777 10734168.0 +322.8157 6317648.0 +324.9549 8619910.0 +334.849 4178412.0 +342.8093 3285552.0 +349.9455 2050695.0 +350.9875 6150799.0 +351.941 1965882.0 +366.8281 3253770.0 +370.7418 9765463.0 +372.7383 19374863.0 +382.8218 12815572.0 +384.8177 8311500.0 +392.7685 10913351.0 +413.2664 3965867.0 +426.7772 5431633.0 +428.7834 8554675.0 +434.7287 9943329.0 +436.8161 3705247.0 +440.7322 10603010.0 +442.7401 8271752.0 +450.7016 8762673.0 +460.7076 4528973.0 +462.7862 2123666.0 +484.7242 4273989.0 +486.7743 4886062.0 +488.6825 12267966.0 +492.744 7662344.0 +494.8953 7188793.0 +498.8794 6811405.0 +500.8484 6520691.0 +502.7832 3567833.0 +510.763 4989757.0 +518.7415 4243468.0 +546.6093 7177067.0 +550.6949 6104789.0 +566.5977 5171811.0 +612.6927 2005587.0 +676.6436 1982714.0 +800.4451 2792137.0 +END IONS + +BEGIN IONS +NAME=C002 +IONMODE=Negative +RETENTIONTIME=520.25 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=35 +131.1733 1971789.0 +267.2688 6103973.0 +279.0196 1946255.0 +289.6491 46498377.0 +301.1565 15185412.0 +309.1649 18045974.0 +310.1623 295359836.0 +311.1658 13124727.0 +312.0296 38757284.0 +330.6757 12666597.0 +525.375 1073323842.0 +526.3783 181668883.0 +527.3812 23642795.0 +551.3321 111616808.0 +552.3348 28340614.0 +553.3314 2609936.0 +562.3269 7538206.0 +578.2905 7578406.0 +619.3008 4742103.0 +624.296 11790213.0 +813.5403 25060147.0 +814.5336 5865975.0 +955.1171 2322927.0 +1047.7378 150394804.0 +1048.7399 90978863.0 +1049.7432 29946438.0 +1050.7453 6807767.0 +1069.7158 5074652.0 +1074.1979 3402288.0 +1075.1968 33352763.0 +1076.2004 10417953.0 +1101.6535 2023916.0 +1206.3127 3738816.0 +1216.8041 4439324.0 +1217.807 3565334.0 +END IONS + +BEGIN IONS +NAME=C003 +IONMODE=Negative +RETENTIONTIME=483.67 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=26 +265.2529 11366224.0 +266.2564 1420444.0 +279.6362 29849749.0 +280.6546 8848921.0 +288.6414 202172046.0 +378.2093 15309961.0 +379.1966 2902366.0 +522.3565 4089569222.0 +523.354 1201714423.0 +549.3267 63300808.0 +576.2749 7386007.0 +577.3074 2354251.0 +617.2778 2323470.0 +625.4543 4040374.0 +796.9808 13576738.0 +797.9841 6368973.0 +809.9883 12596682.0 +810.9916 6601055.0 +1043.7028 144351468.0 +1044.7068 83271854.0 +1045.706 27998321.0 +1046.7131 6505178.0 +1058.1594 20718345.0 +1059.1626 6608764.0 +1071.1639 15461047.0 +1072.1671 5096642.0 +END IONS + +BEGIN IONS +NAME=C004 +IONMODE=Negative +RETENTIONTIME=473.48 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=24 +124.1405 6517662.0 +170.2437 1237313.0 +275.6336 28001849.0 +296.147 190395687.0 +482.3247 145772322.0 +483.3283 36245876.0 +496.34 12577588056.0 +497.3442 3337125302.0 +498.3462 532285213.0 +499.3493 68176083.0 +770.964 49250157.0 +771.9675 22666873.0 +783.9721 9839299.0 +784.9749 3622908.0 +949.6233 8009033.0 +950.6274 3674694.0 +991.6726 1420557258.0 +992.6749 763118028.0 +993.6787 239161906.0 +994.6801 53549573.0 +1017.6897 168186952.0 +1018.6656 120599518.0 +1019.6555 57647644.0 +1020.6591 12469103.0 +END IONS + +BEGIN IONS +NAME=C005 +IONMODE=Negative +RETENTIONTIME=41.72 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=20 +218.1386 14009249.0 +337.0623 88672453.0 +338.0654 8770055.0 +353.0361 37061354.0 +359.0443 48435582.0 +360.0459 5025128.0 +375.018 29159485.0 +376.0216 2740193.0 +381.0261 13522755.0 +396.9999 10317665.0 +417.0027 13822994.0 +418.9966 4386311.0 +432.9764 9779399.0 +438.9851 11307111.0 +440.9796 3364168.0 +454.9592 9820452.0 +456.9603 3774845.0 +470.9263 3632486.0 +512.8989 4072570.0 +572.871 3485486.0 +END IONS + +BEGIN IONS +NAME=C006 +IONMODE=Negative +RETENTIONTIME=452.08 +RETENTIONINDEX= +SPECTRUMTYPE=Centroid +NUM PEAKS=19 +265.6196 4371245.0 +274.6257 21694276.0 +290.6256 9704443.0 +471.1945 2160605.0 +484.3311 5283943.0 +494.3249 803829845.0 +495.3278 207959661.0 +516.3076 24092471.0 +542.3239 193323900.0 +543.3276 55501736.0 +987.6411 7453650.0 +988.6455 3739523.0 +1001.658 11852076.0 +1037.6578 7076912.0 +1061.6562 9417442.0 +1062.6592 5657208.0 +1087.6715 34676828.0 +1088.6773 21466528.0 +1089.682 9948820.0 +END IONS
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/fill2.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,3117 @@ + +NAME: C019 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 688.11 +RETENTIONINDEX: 4135.446429 +NUM PEAKS: 45 +70.261357375322 1769331.0 +82.0777101637279 1721684.0 +92.0256956423549 1063403.0 +104.057597689888 2564581.0 +106.07773010104 1697865.0 +118.073139793174 3070732.0 +135.080430341161 1465718.0 +144.946939559008 1208427.0 +145.046705119092 2856482.0 +164.985419247789 16217649.0 +179.033979756352 10865004.0 +180.980322946522 4830502.0 +191.070496682473 3188459.0 +192.078428243192 3993484.0 +194.04893073403 5942766.0 +195.046783458568 4544081.0 +211.026857856803 2083491.0 +213.039588698474 3950087.0 +213.998834302427 1664182.0 +248.988380501455 23053112.0 +251.037178293 10860752.0 +265.054817014529 3722747.0 +265.089588392487 3283162.0 +283.099929585291 13668779.0 +313.053040045895 8388200.0 +329.031653006854 6682061.0 +341.157248840923 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2556050.0 +475.072310244956 13564752.0 +476.003821454759 1471505.0 +476.143434019655 13026182.0 +477.140480798609 4944561.0 +478.141485242814 1506934.0 +479.101672410454 3603024.0 +490.12632015072 18188437.0 +491.122346777972 10290558.0 +549.162553092955 24746614.0 +563.144239233773 12735845.0 +624.183209223215 7134906.0 +637.164550513183 3866368.0 +698.205944560218 1919968.0 + +NAME: C020 +IONMODE: Negative +SPECTRUMTYPE: Centroid +RETENTIONTIME: 687.99 +RETENTIONINDEX: 4135.089286 +NUM PEAKS: 43 +109.052235628516 1922885.0 +111.044058476785 1730416.0 +133.064909307365 1579533.0 +137.041722086745 2474039.0 +194.053642118165 5252308.0 +212.061782732582 10437319.0 +267.034768010352 4429084.0 +267.068824022318 27744081.0 +268.069192256745 2367920.0 +310.970568727813 3126083.0 +311.004219192148 2666091.0 +325.055731606087 7634729.0 +327.965549188207 5442532.0 +328.962716535303 2722019.0 +339.03821058645 6627839.0 +341.051986399316 1671451.0 +342.996634492902 3939816.0 +345.115297423962 3938049.0 +358.067243216398 3526875.0 +361.025211906011 6516476.0 +388.003000430725 3422825.0 +388.073272089579 4224454.0 +399.005054559559 4141766.0 +401.984326631505 5585170.0 +402.98179623463 3562508.0 +416.036473280551 7221552.0 +417.033665098569 4129234.0 +417.087073648909 1945166.0 +418.994970709551 2648178.0 +430.088321970134 10765018.0 +431.085366629672 6887942.0 +473.09370665615 2502410.0 +475.002854889036 2969642.0 +475.14184210128 30625723.0 +477.070907310139 2271450.0 +489.055479984185 1973511.0 +503.107930410573 2407435.0 +549.092119293556 2513579.0 +552.160354111203 1673065.0 +565.143723544965 3485979.0 +610.132183060405 1997085.0 +625.181479977537 3872339.0 +697.202597429349 2820429.0
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/recetox_gc-ei_ms_20201028.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,10214 @@ +NAME: Perylene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2886.9 +PRECURSORMZ: 252.09323 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: CSHWQDPOILHKBI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +112.03071 49892 +113.03854 87510 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +124.03076 100146 +124.53242 24923 +125.03855 179254 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +125.54019 49039 +126.04636 131679 +126.54804 36313 +222.04645 28905 +224.06192 55632 +226.04175 37413 +246.04646 23286 +248.06204 140007 +249.07072 62236 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" +250.07765 641789 +251.07967 137600 +252.09323 1955166 "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False" +253.09656 402252 +254.09985 39987 + +NAME: Phenanthrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1832.9 +PRECURSORMZ: 178.0775 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: YNPNZTXNASCQKK-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 19 +74.01508 137808 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02295 278714 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03075 608417 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +87.02295 304266 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03076 497050 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03857 441168 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +98.01511 150478 +150.04633 868927 +151.05415 546351 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.0619 2275502 +153.06528 276320 +169.06468 272559 +174.04636 365846 +175.05423 272039 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.062 3370523 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06982 1751846 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.0775 13724432 "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False" +179.08078 2250119 +180.08412 138203 + +NAME: Anthracene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1844.4 +PRECURSORMZ: 178.07754 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10 +INCHIKEY: MWPLVEDNUUSJAV-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC3=C(C=CC=C3)C=C2C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +74.0151 117371 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02296 245305 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03077 632686 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +87.02297 236214 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03078 347832 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.0386 507288 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05425 130861 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +126.04636 128356 +149.04478 126331 +150.04637 641829 +151.05415 403195 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06195 1369833 +153.06534 175290 +169.06471 228827 +174.04639 255716 +175.05423 198784 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.06204 2563053 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06984 1182037 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.07754 11002398 "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False" +179.08081 1778803 +180.08418 132922 + +NAME: Acenaphthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1528.3 +PRECURSORMZ: 154.07741 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H10 +INCHIKEY: CWRYPZZKDGJXCA-UHFFFAOYSA-N +INCHI: +SMILES: C1CC2=C3C1=CC=CC3=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +74.01509 295758 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02295 509657 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03075 1635356 "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4" +76.53242 205544 +86.01508 191522 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02293 327509 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +98.01508 227977 +126.04635 562426 +150.04636 1619866 +151.05418 1937000 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06194 9114349 +153.06969 18918992 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07741 12248891 "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False" +155.0808 1483779 +165.06972 206834 +167.08536 417705 +169.06462 800183 +179.0602 516826 + +NAME: Fluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2102.7 +PRECURSORMZ: 202.07756 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: GVEPBJHOBDJJJI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 17 +75.02299 112456 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +87.02298 183640 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03079 367434 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +99.02296 124952 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.03078 376079 +101.03863 381288 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +150.04642 86059 +174.04634 246963 +176.06194 141676 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +198.0464 244370 +199.05429 285767 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" +200.06207 1958890 +201.06982 1103710 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07756 8104188 "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False" +203.08084 1377015 +204.08421 98067 +219.08043 186623 + +NAME: Pyrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2154.5 +PRECURSORMZ: 202.07759 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10 +INCHIKEY: BBEAQIROQSPTKN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +87.02299 147113 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.0308 305149 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +99.02298 137042 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +100.0308 508914 +101.03864 472094 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +101.54032 82430 +150.04637 80741 +174.04631 212706 +198.04643 262925 +199.05429 295144 "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7" +200.06209 1960712 +201.06982 1270466 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07759 7974712 "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False" +203.08086 1335645 +204.0843 121774 +219.08044 182944 + +NAME: para-Terphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2207.5 +PRECURSORMZ: 230.10886 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14 +INCHIKEY: XJKSTNDFUHDPQJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +88.03077 233962 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +101.03861 353544 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +113.03854 437845 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +115.05423 690291 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +128.062 293046 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +151.05412 266397 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06195 961184 +153.06976 409346 "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True" +176.06192 232793 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +189.06972 408734 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +200.0619 342984 +201.06986 238974 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07758 1292332 +203.08093 374439 +213.06973 256631 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +215.08548 1220866 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +216.08881 217320 +224.062 181393 +226.07771 1503774 +227.08588 1198323 "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11" +228.09344 2885510 +229.10123 1791323 +230.10886 17890056 "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False" +231.11214 3536976 +232.11542 320231 + +NAME: Benzo[b]naphtho[2,1-d]thiophene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2419.3 +PRECURSORMZ: 234.04965 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H10S +INCHIKEY: YEUHHUCOSQOCIX-UHFFFAOYSA-N +INCHI: +SMILES: S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 23 +91.05425 49130 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.52686 61653 +94.53469 76638 +104.01679 126871 +116.01675 112547 +117.02459 99108 +162.04623 54491 +163.05408 136418 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06198 56321 +187.05406 273349 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06189 200750 +189.06969 453336 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07306 77884 +200.06189 135620 +201.06973 74692 "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9" +202.07758 425058 +203.08086 72058 +226.07762 63460 +232.03409 769638 +233.04245 382457 "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S" +234.04965 4404102 "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False" +235.05304 725574 +236.04547 251450 + +NAME: 2,3-Benzofluorene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2257.5 +PRECURSORMZ: 216.09326 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12 +INCHIKEY: HAPOJKSPCGLOOD-UHFFFAOYSA-N +INCHI: +SMILES: C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +93.52689 122035 +94.53471 241743 +95.03638 42130 +105.52688 47526 +106.53471 171653 +107.03639 60004 +107.5425 180288 +108.03385 97471 +163.05414 68194 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +187.05412 167183 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06201 86262 +189.06975 239421 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07321 37778 +211.05426 117044 "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7" +212.06215 60813 +213.0699 808499 "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9" +214.07317 202222 +215.0855 3634570 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +216.09326 2535030 "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False" +217.09671 444170 +218.09999 37976 + +NAME: Benzofluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2770 +PRECURSORMZ: 252.09328 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: FTOVXSOBNPWTSH-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +112.03078 92832 +113.03859 111932 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +124.03081 93226 +126.04643 123459 +126.5481 43989 +222.04648 29360 +223.05458 29402 "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7" +224.06206 107836 +225.04291 45245 +225.07063 30771 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" +226.07773 74947 +249.07106 46911 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" +250.07774 435201 +252.09328 2652227 "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False" +253.0966 577732 +254.09994 44174 + +NAME: Benzo(k)fluoranthene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2777.2 +PRECURSORMZ: 252.09329 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H12 +INCHIKEY: HAXBIWFMXWRORI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 18 +112.03078 43044 +113.03858 75085 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +124.03078 45022 +125.03863 78398 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +126.04642 94362 +126.5481 27102 +222.04645 16068 +224.06206 60746 +225.04289 19883 +225.0706 22970 "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9" +226.07776 28424 +248.06213 85720 +249.07095 36042 "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9" +250.07776 357881 +251.08008 71136 +252.09329 1507960 "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False" +253.09663 333537 +254.09987 34334 + +NAME: Indeno[1,2,3-cd]pyrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3177 +PRECURSORMZ: 276.09332 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H12 +INCHIKEY: SXQBHARYMNFBPS-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +95.08554 20412 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +124.03075 22679 +125.03858 16093 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +136.03075 39462 +136.53239 12619 +137.03859 85814 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +137.54018 11865 +138.04637 50505 +138.54802 24913 +225.04285 90200 +227.02208 36290 +239.09486 10575 +248.06212 22915 +265.01981 10364 +266.99915 13104 +272.06207 55232 +273.07108 19727 "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9" +274.07782 190377 +275.08582 65296 +276.09332 1030151 "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False" +277.09662 241507 +300.06079 11698 + +NAME: Dibenzanthracene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3190.5 +PRECURSORMZ: 278.10898 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H14 +INCHIKEY: LHRCREOYAASXPZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +112.03078 35542 +113.03861 57361 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +124.03078 50346 +125.0386 90574 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +126.04641 48964 +137.03862 111686 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +137.54018 35297 +138.04643 203273 +138.54787 45930 +139.05423 182813 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.55591 42422 +209.01161 45566 +248.06212 52585 +250.07777 82835 +252.09337 49835 +274.07788 170654 +275.08099 59949 +276.09341 448922 +277.0958 79173 +278.10898 3045891 "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False" +279.11237 717099 +280.11584 67309 + +NAME: Dicofol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2379.7 +PRECURSORMZ: 360.62118 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9Cl5O +INCHIKEY: UOAMTSKGCBMZTC-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 68 +70.07758 1205 +73.04679 1618 +74.01508 6661 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02293 13629 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +78.0464 5633 "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +79.05421 6749 "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" +79.92561 4789 +81.52682 3711 +81.92353 1082 +82.53467 1126 +88.03069 1627 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +93.9413 1127 +95.0491 2073 "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08553 2939 +98.01522 1558 +103.0542 2460 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06203 1110 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +106.07768 1781 +107.04919 1401 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +112.00734 1397 +116.06201 2173 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +118.99774 1106 +119.08553 1127 +120.97711 1315 +121.06471 2671 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.11658 1300 +126.04638 2864 +129.01012 5372 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" +133.01318 2948 +135.0625 2520 +135.1167 2172 +138.99445 45070 "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True" +139.00565 8682 "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2" +140.9915 26059 +142.00615 1749 +147.08018 2601 +150.04419 2930 +153.00326 1740 +155.08543 1849 +159.11668 1461 +163.05411 13876 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06198 9135 +168.08856 1454 +169.03448 2253 +171.95169 1244 +175.14772 1364 +176.06165 9902 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +196.97522 1360 +199.03062 14723 "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True" +221.08421 2564 +223.06361 1133 +225.04277 7546 +228.02126 3568 +229.00108 2533 +230.99824 1117 +251.00234 104885 "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True" +251.85996 1664 +252.99939 65587 +254.00272 10181 +265.0195 1496 +266.99884 2730 +281.05069 2669 +299.06149 3239 +324.98612 1665 +359.02802 1144 +360.0278 1064 +387.00278 1743 +401.05405 1386 + +NAME: Benzophenone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1659.6 +PRECURSORMZ: 182.07237 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H10O +INCHIKEY: RWCCWEUUXYIKHB-UHFFFAOYSA-N +INCHI: +SMILES: O=C(C1=CC=CC=C1)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 26 +71.08551 165195 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +74.01508 132161 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02605 76412 +76.03075 189457 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03854 2828210 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04192 184114 +95.04913 741441 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +96.05244 51218 +105.03347 4731062 "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +106.0368 312683 +107.08548 75829 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +126.04633 59227 +143.08542 59751 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +151.02399 81842 +152.0619 408670 +153.06973 269014 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07753 163239 +165.06975 87444 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +169.06461 89550 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" +171.11665 96789 +181.06461 2793537 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.07237 3111469 "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False" +183.07573 414740 +223.06351 69496 +227.02197 62326 +299.06146 94478 + +NAME: 4-Methylbenzophenone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1786.6 +PRECURSORMZ: 196.08788 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O +INCHIKEY: WXPWZZHELZEVPO-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 25 +77.03848 637746 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04632 54478 "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +89.03848 232060 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04635 66496 "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05412 1468510 "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05748 110229 +95.04905 221257 "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +96.03372 103955 +105.03339 718545 "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +106.03673 59021 +109.06468 343607 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +115.05405 64684 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04899 4571288 "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True" +120.05232 387036 +152.06174 206442 +153.06952 120073 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +164.06168 48032 +165.0696 296941 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07284 70774 +167.08519 101912 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +181.06439 2728311 "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True" +182.06775 379502 +195.08009 108307 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" +196.08788 789222 "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False" +197.09122 114580 + +NAME: 2,4,6-Tribromophenol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1677.9 +PRECURSORMZ: 327.77258 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H3Br3O +INCHIKEY: BSWWXRFVMJHFBN-UHFFFAOYSA-N +INCHI: +SMILES: OC1=C(Br)C=C(Br)C=C1Br +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 85 +72.08886 13064 +74.01511 9621 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +77.03856 32167 +78.91777 16718 "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br" +79.05422 58824 +80.91577 27550 +81.06988 13820 +82.07769 37606 +83.08549 15743 +86.10449 13020 +90.01006 34871 +91.05424 86976 +92.06204 56863 +93.0699 267355 +94.04133 31807 +95.08553 36179 +96.09334 15184 +97.10117 15355 +107.0855 90059 +108.09332 12041 +109.10118 20245 +110.10893 12902 +111.11681 14800 +115.92555 13025 +116.04942 16767 +116.93339 18978 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br" +117.06982 16711 +117.92346 10616 +118.06501 26323 +118.9314 17413 +119.08547 15368 +121.1011 12148 +122.10892 58838 +125.13243 20715 +128.06198 9673 +130.06497 10507 +132.09325 8587 +138.91742 11632 "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br" +139.92552 14985 +140.93335 235620 "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br" +141.93677 35524 +142.93132 228564 +143.08545 6890 +143.93459 18952 +144.09325 7202 +149.04477 10957 +154.07745 7390 +157.93604 20018 +158.9437 14518 "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO" +159.93404 21665 +160.9418 15633 +169.10104 19041 +169.93597 46905 +171.93398 52591 +184.12454 11352 +185.13236 11329 +194.84375 9627 "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2" +196.84166 17378 +198.83971 9209 "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O" +209.01148 10219 +209.13217 7603 +219.85167 29381 +220.85945 73926 "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2" +221.84961 51818 +222.85744 116586 +223.84756 31566 +224.85535 58582 "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O" +225.04277 9999 +247.84653 53226 +248.85477 21335 +249.84448 114206 +250.85266 42020 +251.84236 70157 +252.8506 23418 +253.8578 6994 +300.768 16119 +302.76596 16880 "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O" +327.77258 219979 "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False" +328.77554 19358 +329.77054 674159 +330.77386 48668 +331.76843 631579 +332.77176 44568 +333.76639 208218 +334.76987 12847 + +NAME: 2,6-Dichloro-4-nitroaniline +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1755.7 +PRECURSORMZ: 205.96413 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H4Cl2N2O2 +INCHIKEY: BIXZHMJUSMUDOQ-UHFFFAOYSA-N +INCHI: +SMILES: NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 94 +70.07762 1519 +72.08874 7534 +72.98383 10397 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +78.91771 2501 +80.06195 1467 +81.0698 14405 +82.07758 1590 +82.53455 1148 +86.10443 6354 +87.04401 3042 +89.03846 5235 +90.03374 9092 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +93.94112 2747 +94.04125 5645 +96.09324 9043 +96.98386 33627 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.98094 5844 +99.08028 1767 +99.11669 5294 +100.12 1097 +106.07764 3461 +108.09319 1158 +110.10886 6545 +111.99465 2650 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" +113.13227 9708 +118.07741 2303 +121.10098 1387 +122.1088 1776 +123.11662 1916 +123.9947 58628 "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.00256 5343 +125.99171 21401 +127.05412 1267 +127.148 6527 +132.96051 14383 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +134.95746 10229 +138.14004 1057 +139.05399 1565 +139.14784 2972 +139.98952 1611 "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False" +142.0052 3255 "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False" +147.11653 3342 +147.97133 20218 "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N" +149.13222 2859 +149.96834 14443 +150.14003 1526 +151.96526 1042 +153.02039 2533 +153.16336 993 +156.09297 5180 +159.11659 3017 +159.97116 21720 "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True" +160.12431 1207 +161.96817 11623 +163.14796 922 +169.10082 17437 +170.10443 1813 +174.12767 1171 +175.9661 91344 "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False" +176.96936 2540 +177.96314 50607 +179.17888 1005 +179.96002 5775 +184.08792 4477 +185.13203 3893 +189.16328 1707 +189.96899 5264 +191.08481 2848 +192.00021 1659 +195.11664 1056 +197.04445 1488 +198.13983 4526 +205.96413 50645 "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False" +206.96736 940 +207.96118 32753 +208.0316 2379 +209.13228 1133 +209.95816 1972 +210.01059 3054 +211.06015 4292 +217.19478 1854 +229.19513 1241 +231.21069 1170 +232.21797 4434 +266.99866 4275 +285.00928 5158 +325.98483 988 +329.01407 1954 +330.95914 1905 +416.10773 1365 +418.99442 2957 +429.0878 2453 +475.07263 1159 +535.10876 952 + + +NAME: 1-Methylphenanthrene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1967.3 +PRECURSORMZ: 192.09314 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H12 +INCHIKEY: DOWJXOHBNXRUOD-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C2C=CC3=CC=CC=C3C2=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 27 +81.52688 156138 +82.53469 149017 +87.02295 80414 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +93.52692 194930 +94.53471 563090 +95.03639 154028 +96.03387 133162 +108.03385 81225 +115.05428 76529 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +139.0542 113921 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +150.04642 119362 +151.05411 64375 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.062 120785 +162.04634 80253 +163.05417 339482 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06197 278118 +165.06982 1216416 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07321 178307 +176.06192 211960 "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False" +187.05421 331565 "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7" +188.06201 276368 +189.06987 2666388 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +190.07762 1522730 +191.0854 5124996 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +192.09314 6308095 "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False" +193.09648 951522 +194.09988 73655 + +NAME: Triclosan +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2122.8 +PRECURSORMZ: 287.95074 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3O2 +INCHIKEY: XEFQLINVKFYRCS-UHFFFAOYSA-N +INCHI: +SMILES: OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 93 +73.04685 16633 +74.01516 13175 "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02615 14958 +76.03084 2431 +77.03861 3137 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +79.0543 13330 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True" +79.92556 1179 +80.91583 4514 +81.06997 2815 +81.92362 2482 +83.08562 8252 +85.99185 17787 +87.04412 13473 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +89.03864 4033 +92.05759 4560 +93.94132 1246 +97.9918 1979 +99.04417 4352 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" +101.05977 6972 +108.98403 12560 "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.1012 3077 +113.98679 17617 +114.99461 28853 "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO" +115.05424 2524 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +115.9839 2684 +116.06207 2004 +116.99161 10363 +117.06992 1298 +118.07759 1860 +119.08554 1861 +121.06488 2984 +129.06981 1717 +131.0856 1295 +131.99739 2103 "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11" +132.96074 5163 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.10126 1305 +136.0883 1223 +141.0697 2440 +142.98941 9641 "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True" +143.1067 7522 +145.96848 47289 +147.06569 2189 +147.96553 37978 +148.96875 1227 +149.96256 6569 +152.06203 2854 +155.04933 13762 "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O" +157.12207 2282 +161.96344 3200 +162.02301 8798 +163.9605 3363 +165.06985 2684 +169.03465 2190 +171.95177 1154 +172.96693 2603 "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3" +173.94983 2545 +178.07754 1113 +181.06474 2727 +183.08048 3810 +184.0882 1266 +185.15334 1211 +189.01002 12766 "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO" +192.98048 1117 "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2" +193.04993 1148 +195.9839 1406 +196.97514 1406 +197.13252 1603 +200.97318 1653 "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2" +208.03184 1515 +211.06055 4096 +217.00513 6298 "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True" +218.01298 76295 +219.01636 12735 +220.01001 31464 +221.0136 5755 +239.09511 4953 +241.09172 1803 +241.21603 1715 +251.97409 17726 +252.98207 27700 "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True" +253.97113 13178 +254.97897 19161 +255.2321 7201 +265.01981 1155 +266.99933 2349 +283.0307 3000 +287.00674 2282 +287.95074 105160 "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False" +288.95429 9821 +289.94778 99377 +290.95123 15124 +291.94488 25350 +400.98502 2332 + +NAME: Drometrizole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2085.6 +PRECURSORMZ: 225.0898 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H11N3O +INCHIKEY: MCPKSFINULVDNX-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 29 +76.03082 15009 "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03864 33079 "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04651 48189 "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" +91.04177 73799 "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False" +92.04958 85947 "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True" +93.05743 117864 "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False" +94.04144 13541 "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04927 12490 "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +105.07001 20705 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05433 23509 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04771 15500 "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False" +120.05561 29154 "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True" +128.0621 18543 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +130.06523 11866 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +141.06995 20135 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +154.06519 142192 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" +155.06044 34708 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +166.06523 15144 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" +167.07303 129768 +168.08078 249176 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +169.08423 47360 +180.08086 15626 "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +182.0601 28026 "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO" +196.07574 145844 "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO" +197.07906 23997 +224.08197 120301 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O" +225.0898 1182014 "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False" +226.04201 13272 +226.09306 178902 + +NAME: Enzacamene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2079 +PRECURSORMZ: 254.16666 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H22O +INCHIKEY: HEOCBCNFKCOKBX-SDNWHVSQSA-N +INCHI: +SMILES: CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 118 +75.02613 11373 +76.03079 16087 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03863 54017 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04649 22865 "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +79.0543 64085 "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" +81.06997 15148 "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08556 10080 "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True" +89.03864 49966 "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True" +90.04641 5802 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05433 135182 "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.06214 34007 "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False" +93.07002 73428 "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04143 43089 "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08562 72691 "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.03384 16227 +96.08894 7883 +102.04648 27576 "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False" +103.05432 26634 "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True" +104.06216 11120 "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False" +105.06999 206161 "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True" +106.0778 88693 "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False" +107.08559 39853 "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True" +108.09341 58614 "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" +109.10125 15300 "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True" +113.0387 5968 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +115.05432 287582 "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True" +116.06212 69272 "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False" +117.06991 52335 "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True" +118.07776 9759 +119.08562 69386 "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True" +120.05718 23857 "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False" +121.10126 40877 "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True" +122.07273 5077 "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False" +126.04635 19433 +127.05426 30656 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06213 502466 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06993 198636 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07784 47603 +131.0856 40646 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.05708 37991 "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False" +133.06486 50197 "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True" +134.10901 8960 "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False" +139.05428 29530 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06995 243143 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07779 102914 +143.0856 240917 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.08899 53147 +145.06488 74720 "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True" +146.07269 18668 "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False" +147.08049 30500 "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True" +148.0883 71357 +149.04494 16092 +149.09615 120414 "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True" +150.09953 11086 +151.02422 10148 +152.06206 75947 +153.0699 115826 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07773 82011 +155.08554 474694 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.08894 98898 +157.06482 212754 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" +158.06822 26747 +159.0805 8626 "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O" +162.10411 13263 +164.062 5303 +165.06993 118712 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07779 45833 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +167.08554 68308 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +168.09334 86395 +169.0648 22206 "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O" +169.10121 380428 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +170.10907 197125 +171.08046 178555 "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O" +172.0883 99010 +173.09174 10575 +178.0778 33904 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08548 42346 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.09348 19040 +181.10112 78620 "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13" +182.1091 30888 +183.11685 283506 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" +184.12019 76726 +185.1326 37217 "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17" +189.06982 6271 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" +191.08557 7847 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +192.09325 5846 +193.10118 21978 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.10936 8930 +195.11682 34130 "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True" +196.12472 63633 +197.09608 82573 "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O" +198.14032 69150 +199.14818 17324 "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True" +206.10913 15647 +207.03249 10277 +207.1022 6200 +209.13272 15858 "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True" +210.10408 7057 +211.06059 5893 +211.11182 74789 "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True" +211.14821 281095 "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True" +212.11972 86130 +213.12762 11781 "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True" +221.13269 47438 "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17" +222.13603 6735 +223.14825 30175 "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19" +224.11958 5039 +225.043 13026 +225.12749 32823 "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True" +226.17166 102893 +227.02219 7074 +227.17506 15899 +236.15613 10882 +239.14314 254460 "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True" +240.14645 47499 +253.15889 13939 "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True" +254.16666 369947 "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False" +255.16995 72293 + +NAME: 2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2652.8 +PRECURSORMZ: 357.16022 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H24ClN3O +INCHIKEY: UWSMKYBKUPAEJQ-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 40 +76.01825 16597 "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N" +77.03862 17372 "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True" +79.0543 17890 "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True" +90.03394 25865 "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True" +91.05431 60624 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +98.99956 13350 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +103.0543 27770 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06995 63689 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05428 39840 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06215 16063 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.0699 22306 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08559 15347 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +126.01059 26033 "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True" +128.06212 21367 "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" +129.06993 22296 "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" +130.06517 15165 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.08569 22988 "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" +133.0649 60858 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +144.53047 18455 +145.06482 14388 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +147.08044 15003 "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True" +149.54082 21034 +154.0166 16004 "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True" +258.04285 30544 "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O" +260.04019 12594 +286.07428 192635 "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True" +287.07794 31549 +288.07138 62836 +300.06085 13024 "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN" +307.168 13054 +314.1055 38367 "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O" +316.10306 13733 +342.13669 1229530 "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True" +343.14023 245419 +344.13367 393264 +345.13727 77896 +357.16022 196321 "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False" +358.16394 41554 +359.15714 62894 +360.16037 13107 + +NAME: Octrizole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2571.9 +PRECURSORMZ: 323.19928 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H25N3O +INCHIKEY: IYAZLDLPUNDVAG-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +77.03863 18782 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 13174 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" +79.05428 27769 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True" +91.05432 29870 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +103.05431 19258 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06998 75131 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +120.05559 15106 "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True" +133.06488 100462 "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True" +167.05553 15075 +180.08072 11571 "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +224.08188 61851 "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O" +251.10548 17409 +252.11322 1118239 "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True" +253.11659 186776 +254.11986 13450 +323.19928 15937 "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False" + + +NAME: 1,2,7,9-Tetrachlorodibenzofuran +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2336.9 +PRECURSORMZ: 303.90103 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl4O +INCHIKEY: PDMFRPIFZAKMLH-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +71.98778 6354 +73.04684 6567 +85.0072 3732 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.06484 4142 +86.0151 8197 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +94.04139 4548 +96.98404 3548 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01514 5514 +109.00731 5181 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +110.01517 10468 +111.02292 4622 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" +120.46843 15384 +120.98405 7733 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" +121.46689 14033 +122.46525 3680 +134.01515 8360 +135.02278 9110 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" +136.03082 3552 +149.04483 4254 +151.02409 4221 +151.9502 9670 +152.94872 11888 +153.06978 4280 +153.94743 6322 +168.98372 5545 "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl" +170.99954 66643 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" +172.00293 7376 +172.9966 21538 +204.96072 15944 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" +205.96837 22104 +206.95769 12364 +207.96562 14000 +225.04291 4937 +229.00153 5594 +233.96333 7487 +240.93722 99399 "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3" +241.94058 9630 +242.93437 94620 +243.93771 11897 +244.93149 28975 "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O" +268.97846 5468 +269.94031 6425 +270.92926 4632 +271.93719 6699 +303.90103 260618 "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False" +304.90427 34421 +305.8981 334570 +306.90143 42077 +307.89508 156830 +308.89838 20926 +309.89236 33012 + +NAME: 2,2',3,4,5,5',6-Heptachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2425.2 +PRECURSORMZ: 391.80484 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: PYZHTHZEHQHHEN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 111 +73.0468 20803 +74.01508 8349 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.0261 6456 +77.03856 6348 +78.9178 8668 +79.05423 6471 +80.91576 7084 +83.08552 6651 +85.00726 13657 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +89.98778 8828 +90.49174 8445 +91.05425 5979 +98.01511 16245 +107.97599 18060 +108.48001 22263 +108.97455 8441 +109.00734 24394 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +109.47858 6054 +109.97312 10266 +117.93704 8905 +119.93414 8180 +119.97614 9775 +121.00729 8239 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01498 19565 +125.46046 6226 +125.96446 65419 +126.96298 69545 +127.4647 12707 +127.96149 20839 +131.97606 12389 +132.98401 14981 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97318 9984 +141.9371 13479 +142.94492 23957 "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.94344 51923 +143.97601 17709 +144.94188 18971 +146.01502 43687 +147.06561 18438 +149.0448 9154 +160.93324 77641 +161.93175 136228 +162.43349 19574 +162.93025 70496 +163.92877 28645 +165.9371 9878 +167.97618 6187 +178.41757 9843 +178.91219 16019 +179.41629 13981 +179.91077 10258 +179.9761 17189 +180.41475 7403 +180.98383 8678 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99159 47999 +182.99489 12459 +183.98874 20397 +195.90208 11277 +196.90062 26997 +197.89903 26065 +198.89761 15484 +204.96042 6498 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" +209.01154 10182 +215.95276 26088 +216.96072 27709 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.94971 25120 +218.95767 19208 +225.91385 6540 +227.02205 8703 +227.91083 12860 +234.97096 12098 +251.92938 204565 +252.93257 7752 +253.92644 231729 +254.92966 24022 +255.92352 75780 +256.92679 5940 +257.92053 7713 +281.05112 6353 +285.8905 22202 +286.8985 44814 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" +287.88754 7511 +288.89548 53191 +289.90372 24319 +290.89264 32911 +299.06155 6560 +321.86697 285142 +322.86963 16682 +323.86395 579819 +324.8671 53344 +325.86102 360307 +326.86414 19326 +327.85797 112298 +329.85501 12438 +356.83582 130115 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" +358.83295 275554 +359.83771 21116 +360.82993 219693 +361.83466 25148 +362.827 59229 +363.83261 11157 +364.8241 21953 +391.80484 177578 "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" +393.80176 427647 +395.7988 442617 +396.80209 29585 +397.79581 231105 +398.79929 11337 +399.79297 69810 +400.79651 9674 +401.78986 12786 + +NAME: 2,4,6-Trichlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1796.7 +PRECURSORMZ: 255.96082 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3 +INCHIKEY: IHIDFKLAWYPTKB-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 54 +74.01512 240983 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02299 532192 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +85.00729 105208 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.0151 142091 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02296 83191 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00349 158171 +93.01135 379941 +93.06997 180309 +94.0414 118311 +94.07775 93957 +95.08559 93738 +96.98406 104630 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01518 342912 +99.02296 214294 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +106.51048 93264 +108.98406 102754 "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99184 497696 +110.99033 374867 +122.01512 175750 +123.02292 213084 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.03085 89742 +125.03861 90553 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +146.9996 103798 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" +147.06561 109760 +149.03857 291605 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04637 1766477 +151.05412 864407 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.05749 89527 +160.00737 118048 +169.06474 263277 +178.96474 89327 +179.06033 177086 +184.00746 145972 +185.01515 158052 "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True" +186.02303 6019998 +187.02635 805398 +188.02004 1977181 +189.02336 254876 +203.02576 83349 +213.0213 120860 +219.98413 495442 +220.99202 785101 "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True" +221.98114 413820 +222.98906 521690 +223.99228 107598 +224.98604 88073 +239.00105 101582 +255.96082 7689247 "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False" +256.9642 1088212 +257.95782 7290703 +258.96121 963191 +259.9549 2322418 +260.95825 291612 +261.95203 252452 + +NAME: 2,2',3,3',4,5',6,6'-Octachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2473 +PRECURSORMZ: 425.76611 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H2Cl8 +INCHIKEY: HHXNVASVVVNNDG-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 189 +79.05426 27586 +80.06208 19331 +83.08553 27022 +83.97617 29864 +85.00732 30225 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.10123 18890 +89.98786 69114 +90.49177 28120 +94.96837 19182 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +103.05421 22009 +107.47224 64716 +107.97614 107505 +108.47074 40743 +109.00726 70894 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +109.10123 68684 +109.97316 30321 +110.10456 21068 +119.9994 50497 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" +122.01518 26284 +124.95669 18175 +126.45906 53027 +131.97617 46700 +133.00742 21176 "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H" +133.97333 22666 +139.14807 18794 +141.06984 81948 +142.0777 76202 +142.44109 34112 +142.94501 163849 "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.08551 38967 +143.43953 51866 +143.94353 340929 +143.97614 72716 +144.44514 46383 +144.94211 144260 +145.00723 23088 "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H" +145.9406 28796 +146.015 76949 +152.06201 48449 +153.06979 136820 +154.07768 69625 +155.08545 297950 +155.97609 71136 +156.09331 114348 +157.97299 19890 +159.92555 45353 +160.92375 75938 +161.13242 69707 +161.92256 41453 +163.14806 73260 +165.06982 202704 +166.07768 42634 +167.08545 180807 +168.09332 101610 +169.10109 694668 +170.10445 142134 +171.11673 137438 +172.12012 37279 +175.14801 19825 +176.1559 41599 +177.16371 40634 +177.91374 268655 +178.4154 33808 +178.91226 133436 +179.08537 136058 +179.41383 55105 +179.9108 389281 +179.97592 55102 +180.09329 54353 +180.41243 54955 +180.9093 118996 +180.98384 56713 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.10103 173318 +181.90784 46311 +181.97322 32086 +182.10889 26317 +183.11674 509802 +184.12009 112250 +185.13236 114292 +186.13968 44449 +190.07767 38556 +190.1676 838155 +191.08545 36612 +191.93405 26531 +192.09316 50704 +193.10114 94748 +194.10898 45548 +195.11673 140457 +196.12471 36203 +197.13242 189802 +198.14021 94421 +199.14803 309461 +200.15596 67829 +201.9135 18047 +202.07768 40823 +204.0936 23267 +204.18263 31164 +205.10114 38498 +206.10875 19955 +207.03236 17913 +207.11673 43039 +208.12474 18393 +209.13246 129910 +210.14047 54762 +211.14809 58460 +212.15631 77031 +212.88263 59616 "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True" +213.16371 56287 +213.88113 124056 +214.87974 172048 +214.94499 34308 "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2" +215.87808 71574 +215.9529 59279 +216.87677 68912 +216.9563 36497 +217.94988 58482 +219.11687 23550 +223.14807 57316 +225.16374 380851 +225.91385 40933 +226.16644 257027 +227.91077 28757 +237.16376 64700 +238.87959 33329 +239.17947 65950 +242.19777 29644 +246.23451 71985 +247.23737 18423 +249.91377 86295 +250.92181 121754 "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3" +251.91103 49901 +253.19513 55496 +254.19795 42747 +254.91574 34386 +268.93234 20059 +269.22073 162034 +273.84891 33886 +279.21063 17843 +281.22656 199358 +285.89044 327277 +286.89383 91979 +287.88751 446306 +288.89069 98325 +289.88458 218972 +290.88803 46692 +291.88196 88833 +297.84799 24849 +307.24197 18507 +309.2576 426501 +310.26044 145286 +319.85141 36596 +320.8591 114896 "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5" +321.8486 71800 +322.85638 22803 +323.86307 65387 +324.85339 105331 +326.85062 40742 +335.27301 18607 +337.289 201784 +349.28839 22541 +355.82809 488848 +356.83151 100301 +357.82507 883249 +358.8284 162227 +359.82217 650631 +360.82538 156822 +361.81924 183510 +362.82257 55454 +363.81616 99003 +365.3201 290424 +390.79776 88649 "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True" +392.79419 133375 +393.80002 18889 +394.79114 104713 +395.79706 44485 +396.7883 92216 +398.78491 32389 +410.39124 19141 +425.76611 184224 "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False" +426.76935 75381 +427.76276 1402259 +428.76608 195587 +429.75974 1711690 +430.763 57542 +431.75684 1092960 +432.76032 145693 +433.7536 243125 +434.75699 52471 +435.75064 35264 + +NAME: Mirex +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2586.7 +PRECURSORMZ: 512.64551 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10Cl12 +INCHIKEY: GVYLCNUFSHDAAW-UHFFFAOYSA-N +INCHI: +SMILES: C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 86 +94.96834 231901 +95.96679 126761 +105.93711 88933 +112.45268 97699 +113.45122 98670 +116.90597 399267 +117.93709 138020 +118.90304 580398 +118.9683 136787 +119.93417 90483 +119.99946 233471 +120.90007 142332 +129.93716 356842 +130.93568 199256 +131.93417 280617 +140.90594 594941 +141.93713 197128 +142.903 667466 +143.93416 130109 +144.90006 189489 +148.42004 95552 +153.93707 143383 +154.90294 69390 +155.93411 101282 +164.90588 445254 +165.90451 473129 +166.90294 536820 +167.93407 228847 +168.89995 111627 +189.937 273924 +190.90289 100238 +191.93407 207119 +200.88251 362528 +201.87181 178565 +202.87959 338494 +204.87663 103317 +224.90591 108962 +226.90298 92047 +234.84367 2962400 +235.84578 277015 +236.84068 4542710 +237.84392 421664 +238.83771 3008444 +239.83984 258351 +240.83473 892376 +241.83685 72354 +242.8318 147848 +259.87488 300924 +260.84091 91831 +261.87189 402656 +262.83816 73682 +263.86905 199623 +269.81265 3570182 +270.81592 217905 +271.80963 6830630 +272.81296 429664 +273.80661 5130262 +274.80994 336036 +275.80356 2275102 +276.80682 131951 +277.80063 467431 +282.8436 93393 +284.84073 154617 +286.83789 109277 +297.8486 86899 +305.81241 95847 +307.80951 189381 +309.80652 126769 +329.81238 420944 +331.80939 882280 +332.81229 84265 +333.80643 707434 +335.8035 295819 +337.80054 70572 +352.78116 122592 +354.77832 285214 +356.77527 218370 +358.77249 131841 +366.77832 115510 +367.78613 103137 +368.77554 118290 +369.78293 97713 +399.75009 121119 +401.74728 326085 +403.74429 358929 +405.7413 227519 + + +NAME: beta-Hexachlorocyclohexane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1775.6 +PRECURSORMZ: 271.0274 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-CDRYSYESSA-N +INCHI: +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 69 +72.98396 384169 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01509 267435 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02296 588821 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03858 395642 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04642 95462 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +82.94498 989318 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +83.9761 96051 +84.98396 1295101 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +85.97314 88069 +86.98103 359906 +86.99962 832796 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.99665 169236 +95.9528 306359 +97.94987 198817 +98.9996 303620 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.99669 93585 +108.96066 2580232 "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +109.96398 100678 +110.95768 2025179 +110.99955 261929 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.00742 248136 +112.9547 428432 +112.99661 137486 +120.96062 684336 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96844 259760 +122.95764 421029 +123.96552 163100 +126.99449 126847 +128.00233 110454 +129.0101 226107 +132.96062 381347 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.96843 107178 +134.95766 307984 +136.97328 85105 +139.00572 349256 +141.00276 117920 +142.92163 294579 "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91866 404889 +145.96838 1290939 +146.9157 151827 +146.9762 855403 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96541 823903 +148.97325 489367 +149.96242 142266 +155.92937 224069 +156.93721 137466 "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" +157.92648 228874 +158.9343 82047 +162.97112 98488 +168.93727 125504 "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3" +170.93431 86533 +172.96669 930803 +174.96376 551988 +176.96089 93954 +179.92955 86736 +180.93718 8005130 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94054 631383 +182.93419 7765628 +183.93758 506364 +184.93121 2517101 +185.93463 164683 +186.92825 261587 +216.91392 3001600 "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.91725 269600 +218.91092 3878263 +219.91429 286021 +220.90796 1933846 +221.91126 132336 +222.90498 416786 + +NAME: alpha-1,2,3,4,5,6-Hexachlorocyclohexane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1732.4 +PRECURSORMZ: 281.05096 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-SHFUYGGZSA-N +INCHI: +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 62 +72.98394 420973 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01508 344355 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 843391 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03855 535540 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.0464 134448 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +82.94496 1033768 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +84.98394 1498352 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.981 417274 +86.9996 897496 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.99664 136765 +91.05422 141238 +93.0335 138418 +95.95278 331149 +97.94984 194848 +98.99959 284293 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +108.96063 2122936 "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95766 1887936 +110.99952 418339 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.0074 320416 +112.95468 384484 +120.96058 866780 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96836 235192 +122.95761 529711 +126.99446 199962 +128.00227 215272 +129.0101 309819 +132.96059 347078 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.96838 129866 +134.95761 296741 +139.00569 506250 +141.00273 159056 +142.9216 246338 "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91866 470445 +145.96834 1843600 +146.95738 229861 +146.97614 965175 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96538 1286384 +148.97322 400014 +149.96245 225706 +155.92934 537858 +157.92641 531812 +159.92339 157520 +162.97104 179670 +172.96664 1385287 +174.9637 858189 +176.96086 131355 +179.92934 137941 +180.93713 12834147 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94046 970679 +182.93413 12281422 +183.93747 776387 +184.93117 3885810 +185.93452 272499 +186.92819 359296 +215.90608 134866 +216.91385 3267066 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.90314 424734 +218.91086 4126228 +219.91422 304314 +220.9079 2064129 +221.91126 140613 +222.90491 459059 + +NAME: Lindane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1798 +PRECURSORMZ: 281.05078 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-GNIYUCBRSA-N +INCHI: +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 67 +72.98392 346306 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01507 283863 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02291 827252 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03854 521830 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04638 120533 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +82.94495 880903 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +84.98393 1283124 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.981 343059 +86.9996 769428 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.99662 143638 +93.03351 162118 +95.04912 101671 +95.95278 318129 +97.94984 188959 +98.99956 272628 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +108.96062 2063400 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +108.98389 202040 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +110.95764 1817828 +110.99954 428181 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.00736 345511 +112.95464 433826 +112.99654 200756 +120.96057 767340 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96833 230116 +122.9576 476719 +123.96544 138736 +126.99448 167405 +128.00226 153590 +129.01007 358017 +132.96057 325862 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.96841 103966 +134.95764 253360 +139.00568 578669 +141.0027 190310 +142.92157 253005 "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91862 383260 +144.96039 150685 "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2" +145.96832 1566089 +146.95738 176457 +146.97615 1077879 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96536 1044378 +148.97318 611728 +149.96242 189060 +155.92929 436670 +156.93715 136258 "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" +157.92636 445280 +158.9342 106663 +159.9234 123390 +162.97105 132617 +172.96664 1083530 +174.9637 670213 +179.92938 105015 +180.93712 10068607 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94046 798400 +182.93411 9692896 +183.93745 680038 +184.93114 3163616 +185.93451 205882 +186.92819 316104 +215.90605 329321 +216.91383 2616866 "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.90306 588985 +218.91086 3429776 +219.91414 418581 +220.9079 1628241 +221.91106 141636 +222.90492 363600 + +NAME: delta-Hexachlorocyclohexane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1842.6 +PRECURSORMZ: 281.05093 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-GPIVLXJGSA-N +INCHI: +SMILES: Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 64 +72.98393 278143 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01506 214194 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 518013 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03854 288799 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +82.94495 712050 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +83.9761 81808 +84.98393 1053785 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.98099 275758 +86.9996 633753 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.9966 125559 +95.95277 237072 +97.94983 124336 +98.99955 187424 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +108.96062 1616225 "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95763 1228166 +110.99952 191925 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.00737 242137 +112.95466 285821 +112.99653 120468 +120.96056 649714 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96838 177990 +122.95759 395447 +123.96545 109075 +126.9945 130020 +128.00226 120090 +129.01009 229560 +131.08551 86136 +132.09331 286660 +132.96057 241360 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +134.9576 175381 +139.00566 284244 +141.0027 97317 +142.92157 225892 "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91859 316056 +145.96832 1107286 +146.95737 134826 +146.9761 690179 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96533 788565 +148.97316 351841 +149.04472 106503 +149.96242 145401 +155.92929 310095 +156.93709 89162 "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True" +157.92638 310487 +159.92337 99730 +162.97104 103588 +172.96663 731409 +174.96368 513795 +179.92935 90047 +180.93712 7675515 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94044 604221 +182.93413 7615834 +183.93747 530051 +184.93115 2379905 +185.93456 150188 +186.92816 261535 +215.90605 242267 +216.91385 2368914 "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.90308 446416 +218.91084 2981816 +219.91418 321257 +220.9079 1422470 +221.91119 116297 +222.90492 315058 + +NAME: epsilon-Hexachlorocyclohexane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1865.9 +PRECURSORMZ: 281.05087 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6H6Cl6 +INCHIKEY: JLYXXMFPNIAWKQ-DCLYFUHFSA-N +INCHI: +SMILES: Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 66 +72.98395 291741 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01508 267745 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 645762 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03857 407601 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +81.06989 152702 +82.94497 673940 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +84.98395 1035156 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.98101 283576 +86.99962 618649 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +88.99663 125194 +91.05424 106450 +93.06989 158446 +95.08552 100721 +95.9528 233464 +97.94984 143632 +98.99961 194295 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +105.06988 296837 +108.96065 1429628 "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True" +110.95767 1247905 +110.99956 295071 "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl" +112.00739 221602 +112.95469 275146 +112.99657 128338 +120.96059 716472 "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2" +121.96841 174392 +122.95764 459008 +123.96548 95208 +126.99451 163314 +128.00226 160616 +129.0101 267281 +132.9606 235371 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +134.95764 169142 +139.00571 368698 +141.00276 121188 +142.92163 271205 "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True" +144.91867 401776 +144.96043 140369 "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2" +145.96837 1567280 +146.95738 171615 +146.97615 700540 "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2" +147.96539 1041368 +148.97316 376093 +149.96248 177884 +155.92934 407584 +157.92642 407006 +159.92348 130633 +162.97107 132921 +172.96669 1120919 +174.96374 678249 +176.96088 94831 +179.92947 145486 +180.93716 8989883 "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3" +181.94051 719388 +182.93417 8633910 +183.9375 609149 +184.9312 2783688 +185.93459 191050 +186.92824 299606 +215.9061 371951 +216.9139 1742588 "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True" +217.90309 565640 +218.91093 2216978 +219.90021 362516 +220.90796 1072220 +221.91115 116501 +222.90498 216193 + +NAME: Pentachlorobenzene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1554.6 +PRECURSORMZ: 247.85138 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6HCl5 +INCHIKEY: CEOCDNVZRAIOQZ-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 52 +73.00726 304979 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.04676 364776 +83.9761 512048 +88.9566 338761 +89.95515 291683 +94.96823 264956 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.97608 393485 +105.9371 341048 +106.93564 482397 +107.97605 3027434 +108.97946 331676 +109.97312 1002613 +117.93704 980587 +119.9341 638600 +123.92545 374543 +124.92394 502738 +125.92247 345898 +130.94487 272813 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" +141.93704 1531404 +142.94487 2193958 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2" +143.93408 1129393 +144.94188 1369258 +158.93973 314515 +166.92145 483781 "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3" +168.91855 400213 +176.90579 1314124 "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True" +177.91357 1846280 +178.9028 1333999 +179.9106 1770860 +180.89984 516547 +181.90764 582234 +195.92409 324503 +197.92116 242608 +212.88248 2178814 "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True" +213.87181 480949 +214.87953 2892730 +215.88255 382112 +216.87657 1383853 +218.87372 314371 +240.88866 2019893 +242.88576 2530689 +244.88281 1256784 +246.8799 262926 +247.85138 14920448 "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False" +248.85472 985790 +249.84834 23894644 +250.8517 1550090 +251.84531 15203124 +252.84865 896086 +253.84238 4936534 +254.84575 305542 +255.83942 769271 + +NAME: Hexachlorobenzene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1744.5 +PRECURSORMZ: 281.81253 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C6Cl6 +INCHIKEY: CKAPSXZOOQJIBF-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 50 +70.96829 270855 "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl" +71.08552 382184 +75.02605 1021127 +87.04404 610367 +88.45273 156594 +89.03851 155843 +94.96831 460754 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +96.98398 331128 +105.93717 655143 +106.93568 804273 +107.93418 431393 +117.9371 752050 +119.93417 461349 +129.9371 239527 +131.93419 184843 +140.90594 464817 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" +141.9371 3602775 +142.90298 778037 +143.93411 2203985 +144.93742 252052 +145.93115 332172 +164.90585 200069 "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3" +166.90286 191535 +176.90585 1560908 "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3" +178.90289 1562723 +180.89992 497093 +197.13231 210614 +211.87474 2434128 +213.87176 3006915 +214.87502 194827 +215.86882 1516281 +217.86581 327010 +246.84361 2669540 "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True" +248.84064 4360202 +249.84308 271439 +250.83769 2734454 +252.8347 890719 +274.84982 224693 +276.84674 342538 +278.84402 236546 +281.81253 7820156 "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False" +282.81589 506675 +283.80948 15203980 +284.81287 989666 +285.80646 12114351 +286.80984 798560 +287.8035 5219412 +288.80692 310973 +289.80057 1266524 +291.79761 166467 + +NAME: 2,4'-Dichlorodiphenyldichloroethylene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2107.7 +PRECURSORMZ: 315.93729 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H8Cl4 +INCHIKEY: ZDYJWDIWLRZXDB-UHFFFAOYSA-N +INCHI: +SMILES: ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 53 +74.01511 394944 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02295 444058 "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +86.01511 178602 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02296 949146 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03078 337780 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +98.01513 347713 +99.02296 498410 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +105.01131 1108692 +105.51301 175727 +106.00983 330483 +109.99178 325102 +110.99029 245844 +121.99178 507204 +122.99959 636034 "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" +123.99815 218896 +125.03858 171452 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +137.03854 208042 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +139.98009 224579 +140.97861 232773 +149.03854 338464 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04634 514923 +163.05415 312895 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +169.96837 260238 +171.96541 191752 +174.04633 1201023 +175.05405 981373 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.0619 4273755 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06526 617277 +193.06473 292976 +199.03076 178828 "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" +210.02303 1979445 +211.0309 597332 "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl" +212.02004 633392 +213.02798 194279 +244.99204 292362 "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True" +245.99974 16682564 +247.00301 2590782 +247.99667 10858925 +248.99998 1604505 +249.99373 1826956 +250.99702 254898 +279.96072 392015 +280.96878 833549 "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True" +281.95779 408405 +282.96579 791907 +284.96292 237202 +315.93729 2722342 "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False" +316.94058 387267 +317.9343 3443356 +318.93765 500840 +319.9313 1639326 +320.93466 240583 +321.92834 344672 + +NAME: 2,4'-Dichlorodiphenyldichloroethane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2185.6 +PRECURSORMZ: 301.05832 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H10Cl4 +INCHIKEY: JWBOIMRXGHLCPP-UHFFFAOYSA-N +INCHI: +SMILES: ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 45 +73.04679 131354 +74.01508 294517 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02293 644146 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +81.52684 168585 +87.02294 253354 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03076 502348 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +96.03378 185607 +98.01511 114628 +99.02293 163054 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +102.0464 235660 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +136.00738 306702 +137.01518 190389 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.00444 170033 +139.05411 210713 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +149.04478 232713 +151.05408 141817 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.06187 171356 +163.05412 752376 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06189 715588 +165.06973 6513828 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.0731 892465 +174.04626 200568 +176.0619 1447570 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06973 574752 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" +178.07753 817903 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08101 167836 +199.03073 3164483 "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.0386 2224420 +201.02777 1337845 "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2" +202.03563 809119 +203.039 130910 +212.03862 1373955 +213.04192 258939 +214.03564 441187 +225.04282 242563 +227.03664 199273 +235.00748 11147123 "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +236.01079 1229978 +237.00444 7034778 +238.00777 782476 +239.00148 1067891 +239.09473 170807 +245.99968 129434 +247.99655 148575 +299.06155 178785 + +NAME: 2,4'-Dichlorodiphenyltrichloroethane +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2336.2 +PRECURSORMZ: 321.92813 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9Cl5 +INCHIKEY: CVUGPAFCQJIYDT-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 66 +74.01512 136353 "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02296 246773 "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +81.52686 99307 +87.02296 170598 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +88.03078 237326 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +95.08556 54098 +96.03386 84142 +98.01511 73628 +99.02293 133347 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +105.01132 139916 +106.00983 68583 +122.99962 112294 "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True" +136.00743 264563 +137.03857 91407 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +138.00446 122629 +139.0542 70798 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +149.0448 101467 +150.04646 108714 +151.05409 63349 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +162.04633 55993 +163.05417 408080 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +164.06194 426916 +165.06979 2990469 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07317 423620 +169.96838 74595 +170.97615 83307 "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2" +171.96542 60952 +172.97319 85674 +174.04628 144912 +175.05412 119578 "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7" +176.06195 806894 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +177.06525 219859 +178.07756 124331 +193.0648 55929 +199.03081 961054 "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True" +200.03867 842271 +201.02788 433569 +202.03577 280363 +203.0389 58632 +210.02304 143105 +211.03131 74063 "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl" +211.06042 88326 +212.0387 982343 +213.04192 164529 +214.03571 299552 +232.992 56981 "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2" +235.00755 5386767 "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" +236.01086 745878 +237.00452 3435183 +238.00786 476798 +239.00159 583055 +240.00508 74517 +245.9997 865812 +247.00273 174524 +247.99672 583312 +248.99971 114885 +249.99384 103538 +280.96875 119520 "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True" +281.97662 202429 +282.96576 137895 +283.97366 175790 +284.9628 60788 +285.97092 53943 +315.93722 135226 +317.93433 160217 +319.9313 74795 + + +NAME: 1,2,7,9-Tetrachlorodibenzo-p-dioxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2339.3 +PRECURSORMZ: 319.89587 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl4O2 +INCHIKEY: QIKHBBZEUNSCAF-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 66 +70.07767 2036 +77.03859 6958 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +82.07768 3058 +83.97614 6197 +84.98395 11067 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +92.06209 4710 +96.98401 13512 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.98249 7298 +99.0227 4665 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +104.06208 6710 +105.06992 5648 +106.07769 2621 +109.10122 2898 +112.97882 2565 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO" +114.97585 3986 +115.05426 5949 +121.0647 23604 +124.03071 3694 +131.08556 4713 +146.07253 2568 +150.04442 6189 +157.10101 2073 +157.99173 5469 +159.94757 9133 +160.94627 7867 +166.07744 4011 +167.05536 4300 +169.03456 3674 +173.13238 2633 +184.08829 6706 +192.98012 2529 +193.96837 54233 +194.9959 2409 +195.96542 39275 +196.97511 4054 +197.13187 2283 +207.03224 3611 +207.10199 3165 +208.03175 2517 +220.95566 2357 "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O" +225.04289 13755 +227.92934 4071 +228.93707 5130 "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3" +230.93425 12714 +230.9808 2425 +239.17924 2598 +256.93222 52443 "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O" +257.93555 8501 +258.92932 44747 +260.9263 32075 "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2" +262.92346 2084 +268.97861 2141 +282.05096 2501 +283.03036 2806 +284.92712 22368 "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True" +286.92426 21218 +288.92075 6964 +319.89587 68609 "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False" +320.89963 19553 +321.89291 201528 +322.89581 15220 +323.88989 78287 +324.89316 4390 +325.88702 5397 +356.07016 17772 +400.98398 2025 + +NAME: 2,4,4'-Trichlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1905.2 +PRECURSORMZ: 255.96072 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H7Cl3 +INCHIKEY: BZTYNSQSZHARAZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 40 +74.01511 362321 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02294 807502 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True" +85.00729 127419 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01508 162282 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02295 136960 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00346 162225 +93.01131 624346 +94.00983 177287 +98.01511 348515 +99.02292 371828 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +109.99179 509319 +110.99031 437917 +122.01505 173550 +123.02289 264199 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.03074 121914 +125.03858 164032 "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5" +149.03853 339675 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04633 2123600 +151.05411 1159387 "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7" +152.05743 136887 +160.00731 174886 +169.0647 381472 +179.06027 251090 +184.00728 147058 +185.01515 189170 "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True" +186.02295 7140482 +187.02626 968763 +188.01996 2351637 +189.0233 237938 +219.98402 467887 +220.99208 328157 "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True" +221.98102 380332 +222.98904 230166 +255.96072 10793160 "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False" +256.96405 1401491 +257.9577 10422625 +258.96109 1264260 +259.95474 3346546 +260.95807 411088 +261.95181 365239 + +NAME: 2,2',4,5,5'-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2135 +PRECURSORMZ: 323.88284 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: LAHWLEDBADHJGA-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 81 +73.00732 49115 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.04685 53340 +73.51125 59996 +74.01511 165272 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02298 48845 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +85.00733 94807 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 78988 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +91.49956 51376 +92.0035 259166 +92.5052 52327 +93.00208 85932 +96.98405 71619 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01518 260689 +99.02298 131533 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.9762 83899 +108.98404 404978 "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.98254 309832 +110.98106 104312 +119.99942 47711 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" +121.00726 59211 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01511 204103 +123.02295 133375 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.97234 511145 +127.97086 576667 +128.4725 63082 +128.96938 164455 +131.9762 63983 +137.03868 49392 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +143.95284 77054 +144.45683 45391 +144.95134 157259 +145.45546 54036 +146.01509 188732 +147.02287 185153 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03073 179377 +149.03859 224942 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +157.99167 61544 +161.94116 68060 +162.93964 75797 +163.9382 67183 +181.99173 80837 +182.99957 204808 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00738 1189237 +184.9966 49662 +185.01071 197139 +186.0044 413810 +187.00778 48114 +193.96841 54801 +205.92654 60721 +217.96851 416228 +218.97646 315808 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96552 305748 +220.97353 187740 +221.96256 73169 +236.98686 72373 +238.98399 48982 +246.9825 79209 +253.94518 3888313 +254.94844 421478 +255.94218 3700773 +256.9455 395366 +257.93924 1194810 +258.9426 90453 +259.93628 133179 +287.90637 54496 +288.91412 1152832 "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" +289.91681 180443 +290.91113 1581260 +291.91388 164712 +292.9082 700410 +293.91098 62132 +294.90521 164324 +323.88284 2519352 "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +324.8862 253157 +325.87982 4484672 +326.88315 453855 +327.8768 2812167 +328.88016 331733 +329.87387 899687 +330.87717 113344 +331.87085 152004 + +NAME: 2,3',4,4',5-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2262.5 +PRECURSORMZ: 323.88257 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: SXZSFWHOSHAKMN-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 58 +74.01506 121761 "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +85.00724 50108 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01505 74621 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +92.00343 189857 +93.00198 69927 +98.01509 182582 +99.02291 88572 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97611 56733 +108.98394 260170 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.98245 208258 +122.015 124258 +123.0228 88868 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.97224 372193 +127.47389 58260 +127.97074 327513 +128.96925 78844 +132.98389 52453 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +143.95276 68973 +144.9512 101142 +146.01497 87971 +147.0228 119807 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03061 117157 +149.03848 150431 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +162.93951 64638 +181.99155 57645 +182.99936 127651 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00722 833968 +185.01054 166521 +186.00423 268578 +203.92932 79849 +205.92633 77316 +217.96829 343836 +218.97614 174083 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96532 244678 +220.97337 115430 +221.96231 54197 +236.98679 89669 +246.98233 69443 +253.94498 2202976 +254.94827 311280 +255.94197 1979242 +256.94528 280347 +257.93903 611890 +258.94235 83724 +259.93622 52433 +287.90594 47028 +289.90302 131453 +290.91144 53359 +291.91907 91471 +323.88257 2916298 "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +324.88596 383362 +325.87955 4664260 +326.88287 585781 +327.87649 2744785 +328.87982 371195 +329.87357 928666 +330.8768 124664 +331.87054 133304 + +NAME: 2,2',3,4,4',5'-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2356.3 +PRECURSORMZ: 357.84372 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: RPUMZMSNLZHIGZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 94 +73.04677 37322 +74.01508 72012 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97615 65446 +85.00729 78595 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01507 66445 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49171 37211 +91.05424 37488 +91.49025 34765 +98.01511 172025 +107.97614 49246 +108.48 59586 +108.98397 318358 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.47859 71962 +109.98247 259236 +119.97612 55278 +120.98383 37309 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" +121.00719 64004 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01503 147119 +123.02286 50120 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +125.96446 166625 +126.96297 137117 +127.96152 53454 +131.97612 90947 +132.98392 99028 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +137.03859 34213 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +143.95274 477648 +144.45442 39984 +144.95125 623040 +144.98379 36440 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" +145.45291 63006 +145.94977 266997 +146.015 149023 +146.45143 35546 +146.94829 47659 +147.02281 93557 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03059 101898 +149.04475 43584 +156.98378 37056 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +157.99165 61243 +161.43738 36083 +161.93176 63881 +162.43587 58508 +170.99942 34702 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" +179.92001 102524 +180.91856 121919 +180.96053 40100 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" +181.91713 37788 +181.99161 246728 +182.9994 191896 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98871 96091 +184.99641 39095 +203.92938 41978 +204.91838 34124 "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4" +215.95274 40255 +216.96054 91272 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96837 1054255 +218.97166 204929 +219.96539 671639 +220.96874 80982 +221.96242 111605 +225.0428 37277 +227.92924 48760 +229.92635 43381 +237.89034 38952 +239.8875 62659 +251.92935 229459 +252.93759 212847 +253.92645 220901 +254.93457 204139 +256.93176 63527 +287.9061 2293216 +288.90939 308496 +289.90311 2906178 +290.90637 378323 +291.90015 1211029 +292.90338 182757 +293.89722 304835 +294.90036 38263 +322.87479 486244 "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.87903 84400 +324.87183 781733 +325.87616 58304 +326.86887 491506 +327.87302 57032 +328.86588 149591 +357.84372 1755078 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +358.84705 227966 +359.84067 3308778 +360.84402 427879 +361.83768 2589457 +362.8411 338154 +363.83466 1091533 +364.83798 147240 +365.8316 254076 + +NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2293.5 +PRECURSORMZ: 367.8283 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: MVWHGTYKUMDIHL-UHFFFAOYSA-N +INCHI: +SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 118 +73.00729 49024 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.04681 57476 +73.5112 29476 +74.01509 67967 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97617 56218 +85.00727 64327 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.0151 55344 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49173 44002 +90.99567 32472 +91.05427 27277 +91.49959 30919 +96.98402 30930 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01512 133004 +99.02289 39595 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97611 84343 +108.48003 50116 +108.98398 298489 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.48566 54479 +109.9825 215494 +110.98105 61171 +119.97614 49388 +120.98393 29741 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" +121.00719 51469 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01508 119989 +123.02285 49211 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +125.96448 145901 +126.96298 139985 +127.96149 45906 +131.97614 77638 +132.98392 81237 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97311 43869 +134.98088 36438 +137.03854 32557 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +143.95279 426571 +144.45441 46231 +144.95128 518072 +144.98401 28770 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" +145.45294 59909 +145.9498 375499 +146.01502 146001 +146.4514 27963 +146.94827 51493 +147.02286 155576 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03067 82838 +149.04477 38976 +155.97597 38072 +156.98386 37017 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +157.99165 46142 +160.93318 31362 +161.43715 39863 +161.9317 55568 +162.43587 60388 +162.93028 40911 +163.43442 39603 +168.98369 38898 "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl" +170.99942 33348 "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl" +178.92154 37180 "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True" +179.9201 61517 +180.91866 105500 +180.96054 47535 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" +181.91719 31389 +181.99167 171559 +182.99937 165339 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98871 80929 +184.99661 45156 +191.95267 32998 +193.94952 25740 +201.01007 28268 +203.92946 46036 +204.91864 27706 +205.92651 44218 +215.9528 32365 +216.96065 79414 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96841 914005 +218.97163 174850 +219.96542 573949 +220.96875 82699 +221.96249 94643 +225.04279 34534 +227.9294 34191 +229.92654 34162 +234.97116 27562 +237.8904 26616 +239.88756 32340 +251.92949 188559 +252.93764 185949 +253.9265 225013 +254.93463 178664 +255.92358 91846 +256.93185 63653 +270.94806 36967 +272.94516 26749 +280.94339 29758 +287.90616 1931071 +288.90942 262630 +289.90314 2492554 +290.90637 318058 +291.90021 1180105 +292.90341 148383 +293.89728 267800 +294.90008 29057 +322.87488 566478 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.87881 99462 +324.87186 932705 +325.87595 121902 +326.8689 579577 +327.87176 72427 +328.86597 185670 +330.86307 28803 +357.84375 1294426 "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +358.84711 162895 +359.84073 2498988 +360.84415 310415 +361.83774 1928409 +362.8411 245951 +363.83472 820674 +364.83807 103641 +365.8316 195654 + +NAME: 2,2',3,4,4',5,5'-Heptachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2504.8 +PRECURSORMZ: 391.80481 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: WBHQEUPUMONIKF-UHFFFAOYSA-N +INCHI: +SMILES: C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 122 +73.00728 35826 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.0468 39971 +74.01507 30362 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97613 42210 +85.00726 39218 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01507 36870 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +89.98776 40502 +90.49173 45364 +90.99559 27944 +91.05424 30969 +95.9761 22043 +97.00721 20897 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01511 61238 +106.94494 23188 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +107.47217 27740 +107.97608 102915 +108.47995 57727 +108.98386 33828 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.00729 67820 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +110.0151 58007 +117.9371 21693 +119.9761 44531 +119.99937 54729 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" +121.00717 34394 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01507 72476 +125.46052 34042 +125.96443 203426 +126.45897 55841 +126.96295 200972 +127.46461 34183 +127.96147 56168 +130.94495 26910 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" +131.9761 86933 +132.98379 60059 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97319 34141 +141.9371 26207 +142.94493 112323 "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.94345 129582 +143.976 29648 +144.94194 57527 +146.01498 170141 +147.02278 73125 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +155.97597 41708 +156.98387 30091 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +157.97296 26358 +160.93321 275102 +161.43491 39307 +161.93175 455646 +162.43341 49854 +162.93027 222075 +163.43188 35040 +163.92874 87935 +166.94495 27256 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" +167.9761 40242 +168.94196 23075 +178.41779 25465 +178.91216 42363 +179.41618 34941 +179.91072 44525 +179.97597 100996 +180.41473 45014 +180.98386 75325 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99155 179822 +182.99496 33027 +191.95273 42602 +193.94974 25912 +195.9019 31066 +196.90054 74280 +197.89903 56754 +198.89754 38073 +203.92952 26883 +204.96051 26554 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" +206.9763 20614 +214.92139 24094 "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3" +215.95273 137657 +216.96066 114687 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.94974 119056 +218.95775 78085 +219.94693 30079 +237.8904 20626 +251.92937 726661 +252.93256 139554 +253.92639 717337 +254.92966 96889 +255.92346 195870 +256.92676 31453 +261.89026 21240 +263.88751 32346 +285.89047 103154 +286.89841 153754 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" +287.88745 151855 +288.89545 191413 +289.88464 85894 +290.89255 94385 +291.90131 37011 +321.86694 1209727 +322.87012 160656 +323.86392 1933824 +324.8671 247500 +325.86096 1138098 +326.8641 153575 +327.85797 360189 +328.86121 50951 +329.85492 25574 +356.83578 309802 "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" +357.84088 47489 +358.83282 517099 +359.83777 90974 +360.82986 440087 +361.83398 69329 +362.82694 180250 +363.83026 22548 +364.82376 28817 +391.80481 803866 "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False" +392.80817 104528 +393.80167 1690056 +394.80502 232676 +395.79871 1517478 +396.80212 216255 +397.79572 817244 +398.79916 119227 +399.79269 220494 + +NAME: 2,2',5,5'-Tetrachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1967.4 +PRECURSORMZ: 289.92169 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: HCWZEPKLWVAEOV-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 70 +72.98392 71693 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +73.0468 80242 +74.01507 336544 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 367713 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +85.00728 138714 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01507 161851 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.0229 93097 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00343 567988 +92.50509 85530 +93.00199 198648 +96.98392 115879 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01507 404479 +99.02289 308638 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +106.51041 78043 +108.98396 201972 "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99176 853173 +110.49343 97244 +110.99026 579734 +111.98881 85321 +122.01504 252879 +123.02286 360572 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.0307 133618 +126.97225 267640 +127.47623 73300 +127.97077 254758 +128.4747 72290 +128.96934 80746 +135.02289 83372 "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3" +144.96051 112378 "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" +145.95906 116038 +146.01498 100325 +146.99942 129562 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" +147.02281 222398 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03059 135381 +149.03848 557144 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04626 1694279 +151.04958 235049 +158.99947 82437 "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl" +160.00728 74173 +169.96825 89886 +184.00725 795416 +185.01506 544444 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" +186.00429 337156 +187.01213 154308 +193.96826 82187 +203.02562 305147 +205.02272 95630 +213.02127 202593 +219.98395 7135788 +220.98724 927331 +221.98093 4612360 +222.98428 591045 +223.97798 763507 +224.98137 92759 +253.94502 129445 +254.95282 3046484 "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" +255.95593 477836 +256.94983 2943332 +257.95288 384284 +258.94696 913976 +259.94989 106619 +260.94409 100056 +289.92169 4850866 "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +290.92505 625450 +291.91867 6226534 +292.92203 807667 +293.91571 2993889 +294.91898 378662 +295.91266 648459 +296.91586 79360 + + +NAME: 2,3',4,6-Tetrachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1958 +PRECURSORMZ: 289.92172 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: CKUBKYSLNCKBOI-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 61 +74.01507 168854 "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02292 192552 "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" +85.00725 77142 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01504 81705 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +87.02292 61389 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +92.00343 345697 +93.00201 111447 +96.98399 67706 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01508 239063 +99.02291 155481 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +108.98396 127841 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.99177 414078 +110.99027 278224 +111.02286 62866 "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3" +121.02834 84986 +122.01504 148529 +123.02286 210108 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.03072 54174 +126.97225 181145 +127.47397 57521 +127.97076 165187 +128.9693 58802 +146.015 98418 +147.0228 89928 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +147.06548 86753 +148.03066 69753 +149.02322 1010868 +150.04628 971692 +151.04956 137323 +160.0072 56012 +177.09088 57300 +182.99928 55799 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00726 527912 +185.01514 327636 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" +186.00426 222024 +187.01215 91797 +193.9682 60086 +203.02564 159382 +205.02277 57946 +205.08565 57595 +213.02129 110882 +218.97629 61407 "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True" +219.98398 3719134 +220.98724 579427 +221.98097 2286110 +222.98425 322337 +223.97798 390997 +253.94499 148375 +254.95299 329668 "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True" +255.94209 187557 +256.94998 349915 +257.9393 94393 +258.94702 103314 +289.92172 4329966 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +290.92511 612410 +291.9187 5407150 +292.92203 783945 +293.91571 2553950 +294.91888 377218 +295.91263 535235 +296.91598 73875 + +NAME: 2,3',5',6-Tetrachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1964.7 +PRECURSORMZ: 289.92172 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H6Cl4 +INCHIKEY: HDULUCZRGGWTMZ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +74.01507 4419034 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 6029389 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +85.00727 2330167 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01507 2539083 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +92.00343 10022139 +93.00198 3206603 +98.01509 7002333 +99.02289 5541008 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +108.98393 1858136 "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.99176 9472445 +110.99026 7249389 +122.01502 2568782 +123.02285 6152980 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.97224 4695100 +127.47616 1590950 +127.97076 4936486 +128.47467 1699812 +144.9839 1557854 "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl" +146.01492 1600908 +146.99951 1744582 "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl" +147.0228 3618044 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03066 2657064 +149.03845 9980351 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +150.04626 28800946 +151.04962 2782250 +169.96837 1575990 +184.00726 15267581 +185.01498 10438484 "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl" +186.0043 6247950 +187.01201 3361732 +203.02566 2998792 +219.98396 114490120 +220.98727 15845796 +221.98094 75084184 +222.98424 10050279 +223.97798 12443963 +224.98134 1557077 +253.94496 3163522 +254.9529 17607464 "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True" +255.94205 5443356 +256.94998 17173664 +257.95276 3018352 +258.94696 5393340 +289.92172 122066280 "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False" +290.92508 15353658 +291.9187 154295952 +292.92203 20451212 +293.91568 61936836 +294.91894 9001801 +295.91263 11631765 +296.91598 1904012 + +NAME: 2,2',3,4',5-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2134.2 +PRECURSORMZ: 323.88272 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: SUOAMBOBSWRMNQ-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 89 +73.00729 1413012 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.5112 828937 +74.0151 2308691 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02293 862082 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +83.97614 948542 +85.00729 1343116 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 1285818 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +91.49956 828504 +92.00346 4153861 +92.50514 619015 +93.00204 1172871 +96.98399 1005127 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01511 3613357 +99.02293 1828363 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97612 1159370 +108.98399 5734263 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.48568 742034 +109.98249 4221164 +110.981 1390199 +119.97619 789206 +120.98395 882507 "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl" +122.01507 3084588 +123.02289 2629704 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +124.03074 616613 +126.97229 8263970 +127.47397 1095289 +127.9708 8049811 +128.47246 890525 +128.96932 2529931 +131.97607 880075 +132.98396 1166189 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +134.01502 785739 +134.981 694237 +137.03859 789862 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +143.95277 1944843 +144.45679 667913 +144.95129 2619597 +145.45532 834756 +145.94984 1074221 +146.01508 3121011 +147.02284 2908670 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03067 2710110 +149.0385 3709466 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +157.99167 883768 +158.9995 623553 "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl" +162.93959 939836 +163.93811 645968 +181.99165 1207834 +182.99951 3261786 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00729 18871096 +185.01062 3407926 +186.00435 6227024 +187.00768 727016 +193.96832 875071 +205.92641 584848 +217.96838 6022010 +218.9764 5208298 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96542 4627166 +220.97346 3082795 +221.96242 1099147 +222.97046 618837 +236.98692 1136109 +238.98372 682602 +246.98245 1204291 +248.97952 815047 +253.94508 57280164 +254.94836 7761293 +255.94206 55440044 +256.9454 7009622 +257.93912 17478932 +258.94244 2150148 +259.93622 2007112 +287.90591 785468 +288.914 23386100 "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True" +289.9169 3832980 +290.91101 29685224 +291.91394 4005193 +292.90805 14183492 +293.9111 1775306 +294.90497 2984590 +323.88272 35021692 "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +324.88605 4293714 +325.87967 55625832 +326.883 7154100 +327.87665 34696428 +328.87997 4499654 +329.87372 11441034 +330.87711 1418243 +331.87076 1811195 + +NAME: 2,3,3',4,5-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2258.7 +PRECURSORMZ: 323.88266 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: BQENMISTWGTJIJ-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 58 +74.01507 1480924 "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02294 969196 "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" +85.00728 921775 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01508 788128 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +92.00344 3230023 +93.00199 968051 +98.01511 2377935 +99.0229 1229602 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97609 1234356 +108.98396 4200307 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.98248 3404975 +122.01504 2039627 +123.02287 1803384 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.97226 5951016 +127.97076 5522212 +128.47243 704096 +128.96927 1830038 +131.97609 1113315 +132.9839 900849 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +143.95276 2042551 +144.95128 2883706 +145.94977 1107744 +146.01503 2175366 +147.0228 1674502 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03064 1605556 +149.0385 3296970 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +182.99945 2475054 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00726 15100134 +184.99654 711499 +185.0106 2250271 +186.00429 4730404 +193.9682 768854 +217.96837 5214658 +218.97638 3481540 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96535 4231638 +220.9735 2006493 +236.98671 956661 +246.98244 932084 +253.94501 38403068 +254.9483 5545256 +255.94203 36823152 +256.94534 3474397 +257.93909 11322146 +258.94244 1595360 +259.93619 1010009 +287.9061 1353893 +288.91422 1334546 +289.90314 1845523 +290.91119 1870134 +323.88266 43504888 "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False" +324.88602 3190552 +325.87961 69130656 +326.88296 5999174 +327.87656 43809764 +328.87994 5217890 +329.87363 13903349 +330.87698 1536312 +331.87064 2172725 + +NAME: 3,3',4,5,5'-Pentachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2316.2 +PRECURSORMZ: 323.88278 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H5Cl5 +INCHIKEY: MXVAYAXIPRGORY-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 59 +73.00732 876875 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +74.01511 2011304 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97617 860068 +85.00729 1040532 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.0151 1022134 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +92.00346 3116206 +93.00201 1008347 +98.01513 2732094 +99.02295 1703694 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97613 934995 +108.98399 4744768 "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.9825 3377600 +110.98101 1075884 +122.0151 1821010 +123.02293 1686068 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +126.9723 6111749 +127.47396 862206 +127.97081 5795984 +128.96933 1829834 +132.98396 949485 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +143.95281 1700985 +144.95132 2217990 +145.94981 882647 +146.01504 1415864 +147.02287 1890160 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03068 1831282 +149.03856 2685573 "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5" +162.93965 883833 +181.99164 899784 +182.99953 2628383 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +184.00734 13264301 +185.01067 2448793 +186.00436 4226800 +217.96843 5755302 +218.97649 3884486 "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2" +219.96545 4241614 +220.97359 2342590 +221.96252 1004010 +236.98683 1022114 +246.98244 1003759 +253.9451 34761116 +254.94846 4932495 +255.94211 33294622 +256.94546 4374900 +257.93915 10524256 +258.9426 1364412 +259.93628 1144513 +287.90622 1272897 +289.9032 1959947 +291.90027 1307598 +323.88278 47302104 "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False" +324.88611 6032019 +325.87973 75422216 +326.88306 9608936 +327.87665 47349400 +328.88004 6017132 +329.87369 15151001 +330.87704 1884597 +331.87082 2327663 + +NAME: 2,3',4,4',5',6-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2305.4 +PRECURSORMZ: 357.84381 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: PITHIPNORFGJPI-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 92 +73.0073 1335048 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.51123 663367 +74.01509 1204484 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97615 998969 +85.0073 968546 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 936857 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49174 938040 +90.99562 645830 +96.98392 624273 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.01512 2406776 +99.0229 635152 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97614 1442993 +108.48004 1052114 +108.98399 4852882 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.48563 1050958 +109.9825 3702698 +110.98102 955794 +119.99947 774392 "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10" +121.0073 840742 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01508 2094049 +123.02284 876160 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +125.96446 2576642 +126.96302 2626334 +127.96146 787590 +131.97607 1444228 +132.98396 1355399 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97305 811757 +134.98096 660191 +143.95281 6949772 +144.45444 783555 +144.95129 8602262 +145.45294 1003153 +145.94981 6544343 +146.015 2706630 +146.94833 1072226 +147.02284 3247631 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03064 1428140 +157.99167 880584 +161.43727 1004084 +161.93185 812571 +162.43571 1630895 +162.93036 647704 +163.43433 1031423 +168.96046 708801 "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2" +179.9201 936038 +180.91864 1703436 +180.98376 924600 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99162 3164480 +182.9994 3298858 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98872 1449937 +184.99651 991955 +203.92941 801798 +205.92648 847739 +215.9528 576653 +216.96071 1801653 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96841 15290175 +218.95776 1132590 +218.97171 3016501 +219.96544 9521972 +220.96875 1373041 +221.96251 1576848 +227.92937 662560 +229.92647 597331 +251.92946 3722046 +252.93759 3722838 "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3" +253.92647 4167814 +254.9346 3586176 +255.92349 1614014 +256.9317 1169147 +287.90616 31820882 +288.90948 4399560 +289.90314 40485136 +290.90652 5437886 +291.90018 19605134 +292.9035 2509861 +293.89728 4191456 +322.87485 2923034 "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.86426 1060358 +324.87192 4496002 +325.88031 1103428 +326.86893 2946534 +328.86588 924025 +357.84381 29869508 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" +358.84717 3866049 +359.84076 57028544 +360.84412 7236262 +361.83771 44783812 +362.84116 5676280 +363.83475 18634246 +364.83789 2427742 +365.8316 4302496 +366.83496 572278 + +NAME: 2,3,3',4,5,6-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2357.8 +PRECURSORMZ: 357.84369 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: JHJMZCXLJXRCHK-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 104 +73.00728 251454 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +74.01508 366070 "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02293 367961 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" +83.97616 294491 +85.00725 418892 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +91.49953 283128 +97.00732 392521 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01509 281507 +99.0229 311640 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.97608 369111 +108.98394 2181578 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.48558 387763 +109.98245 1440639 +117.93705 337337 +119.9761 662423 +121.00717 360073 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01502 771255 +125.96442 1266073 +126.4661 469269 +126.96294 1219177 +127.46696 284794 +127.96144 370956 +130.94495 291081 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" +131.97609 1442170 +132.98392 280461 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97316 427863 +137.03851 291538 "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5" +140.90581 244690 "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3" +141.93709 752446 +142.94496 411002 "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2" +143.95274 3565736 +144.45436 410113 +144.95126 3051477 +145.4529 489107 +145.94975 2040617 +146.01498 660408 +146.94827 302051 +147.02278 1216762 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03061 1193733 +155.976 686115 +156.98384 241009 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +160.9332 479063 +161.43729 318829 +161.93172 885015 +162.43593 434564 +162.93028 514086 +163.43434 281251 +165.937 240996 +166.94475 296857 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" +178.92156 572332 "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3" +179.92006 424405 +180.91855 279969 +181.99159 636678 +182.9994 1461336 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98869 498377 +184.99644 448225 +193.96831 312512 +201.91365 313873 +216.96062 658632 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96834 8389829 +218.95766 336845 +218.97162 1529098 +219.96535 5302854 +220.96874 812624 +221.96239 939484 +225.91354 407466 +227.91072 344461 +238.87964 396996 "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5" +250.87978 263145 "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5" +251.92937 1710636 +252.93752 1529643 +253.92641 1861917 +254.93452 1343625 +255.92345 771049 +256.93155 451566 +263.8877 253133 +273.84851 239282 +286.89822 293085 "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True" +287.90607 15321887 +288.90939 2391700 +289.90305 19137548 +290.9064 2805571 +291.90012 8967636 +292.90341 1243676 +293.89719 1968694 +294.90045 260167 +321.86688 456940 +322.87491 830664 "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.86408 1063280 +324.87186 1337288 +325.87997 909981 +326.8689 909766 +327.87738 399537 +328.86572 300288 +357.84369 12992713 "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +358.84708 1856743 +359.84064 23564186 +360.84399 3399987 +361.83758 18467184 +362.841 2580178 +363.8346 7369355 +364.83792 1125528 +365.83151 1612944 +366.83478 258171 + +NAME: 2,3,3',4',5',6-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2356.1 +PRECURSORMZ: 357.84381 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: HAZQOLYHFUUJJN-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 97 +73.00728 2001439 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.5112 888113 +74.0151 1842665 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97616 1526535 +85.00728 1628015 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 1366227 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49174 1248544 +90.99564 830658 +91.49023 894521 +97.00726 917867 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01511 3617165 +99.02293 870585 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +107.9761 2254180 +108.48005 1358138 +108.984 7655590 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.4786 1433628 +109.98252 5312850 +110.981 1364056 +119.97611 1175901 +121.00717 1206170 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01506 3341147 +123.0229 1207866 "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3" +125.96448 4264626 +126.963 3894158 +127.96148 1312804 +131.97615 2122677 +132.98395 2094210 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97311 1194141 +134.981 1058660 +143.95281 9675491 +144.45444 1069360 +144.95131 12390048 +145.45296 1478164 +145.9498 9017158 +146.01502 3783948 +146.94832 1226440 +147.02284 4203972 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03068 2326924 +155.97601 847179 +156.98384 888677 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +157.99176 1209532 +160.9332 1034838 +161.43747 884724 +161.93181 1728172 +162.4357 1288316 +162.93034 1094655 +163.43446 823267 +168.9418 1008663 +178.92152 917980 "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True" +179.92004 2443621 +180.91858 3005291 +180.96042 1552710 "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2" +181.9171 899890 +181.99164 4571687 +182.9994 5260609 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +183.98871 1973912 +184.99644 1452372 +204.96062 874804 "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2" +205.92647 841973 +215.95279 1051354 +216.96068 2733484 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.9684 22377460 +218.95779 1576934 +218.97174 4294898 +219.96542 14193202 +220.96875 2031920 +221.96251 2304943 +227.92946 916763 +229.9265 891234 +251.92946 5269947 +252.93761 5308805 "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3" +253.92647 5806923 +254.93456 5061928 +255.92364 2290014 +256.93173 1722982 +287.90616 45088884 +288.90945 6196442 +289.90314 59052752 +290.90646 7574166 +291.90018 28169676 +292.90353 3448884 +293.89725 5903061 +322.87488 3360516 "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True" +323.86414 1393039 +324.87201 5498215 +325.88 1072410 +326.86902 3467760 +328.86612 1026676 +357.84381 42607844 "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False" +358.84717 5473458 +359.84076 82236640 +360.84412 9960571 +361.83771 65406020 +362.8411 8307757 +363.83472 27444266 +364.83804 3473612 +365.83157 6450292 + +NAME: 2,3,3',4',5,6-Hexachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2360.8 +PRECURSORMZ: 357.84372 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4Cl6 +INCHIKEY: ZAGRQXMWMRUYRB-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 64 +73.00726 154588 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +73.51115 91322 +74.01509 134361 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97617 98881 +85.00727 170146 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01511 102755 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +90.49174 89333 +98.01509 225434 +107.9761 167810 +108.98396 759054 "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.47864 122336 +109.98246 518143 +110.98093 103489 +122.01506 144111 +125.96446 384918 +126.96297 218407 +127.9615 97388 +132.98395 173538 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.97313 114920 +134.98091 80850 +143.95276 815390 +144.95126 946592 +145.45296 135219 +145.94977 711756 +146.01497 302571 +146.94824 145203 +147.02278 427874 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +148.03062 155194 +155.976 94804 +156.98393 95909 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +161.93175 198254 +179.92004 163013 +180.91862 247130 +180.98372 123165 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99158 243818 +182.9994 485271 "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl" +215.95264 95630 +216.96062 199742 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.96837 1874667 +219.96538 1460507 +221.96242 234049 +227.92929 97301 +251.9294 481983 +252.93759 283269 +253.92644 248543 +254.93457 392285 +255.9236 147868 +256.93167 91341 +287.9061 4360092 +289.90308 5085083 +291.90015 2231100 +292.90344 100469 +293.89719 614535 +324.87192 131577 +326.86899 86336 +357.84372 3741015 "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False" +358.84705 137305 +359.8407 7998616 +360.84406 219766 +361.83765 6181728 +362.84106 418871 +363.83469 2647986 +364.83792 132998 +365.8316 613472 + +NAME: 2,3,3',4',5,5',6-Heptachlorobiphenyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2504.6 +PRECURSORMZ: 391.8049 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H3Cl7 +INCHIKEY: SSTJUBQGYXNFFP-UHFFFAOYSA-N +INCHI: +SMILES: ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 111 +73.00729 686542 "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H" +83.97612 850771 +85.00726 799356 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +86.01504 566243 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +89.98778 744837 +90.49172 869000 +90.99555 556373 +95.9761 396846 +97.00728 396039 "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H" +98.01509 1184580 +107.4722 377646 +107.97611 1843994 +108.48001 947860 +108.98396 967585 "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl" +109.00729 1650626 "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H" +109.47855 465996 +109.97317 377732 +119.97607 965078 +121.0073 645557 "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H" +122.01503 1032812 +125.4605 481384 +125.96442 2729466 +126.45908 832848 +126.96295 3234580 +127.46458 577505 +127.96147 1035292 +130.94495 446993 "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2" +131.97609 1901284 +132.98389 810102 "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl" +133.9731 832827 +142.94493 2009310 "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.94344 3052032 +143.97606 912445 +144.94199 1849272 +145.00717 602062 "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H" +146.01498 2816083 +147.02275 992037 "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3" +155.97592 643607 +156.98392 515365 "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl" +160.93323 4261446 +161.43488 527440 +161.93172 5616810 +162.93024 4427104 +163.43192 385800 +163.92874 1136300 +166.9449 477973 "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2" +167.97598 532801 +168.94173 491041 +177.9138 520576 +178.91214 776584 +179.41621 717685 +179.91071 748976 +179.97597 1560750 +180.41482 687004 +180.90932 467136 +180.98372 739782 "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl" +181.99158 2960392 +182.99484 582080 +183.98863 664792 +191.95254 463413 +195.90207 515974 +196.90053 1237884 +197.89908 1155779 +198.89745 626518 +215.9527 2484207 +216.96065 2488143 "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2" +217.94972 1323736 +218.95773 1026709 +219.94688 524760 +227.9294 381561 +250.92168 860071 "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3" +251.92937 11578834 +252.93257 1989226 +253.92639 11297232 +254.92964 1216110 +255.92346 3549350 +256.92673 384236 +257.9205 422028 +263.88754 408944 +285.89041 1803433 +286.89853 2707007 "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4" +287.88751 2580656 +288.89554 3512341 +289.88452 658130 +290.89258 1751022 +291.88159 554055 +292.8895 424499 +321.86694 17859912 +322.87021 1279525 +323.86392 30706872 +324.86725 930191 +325.86093 19753512 +326.8642 1665235 +327.858 6149699 +329.8551 1037769 +356.83582 1109290 "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True" +357.84363 755315 +358.83286 2486036 +360.83002 2171418 +361.83694 707133 +362.82703 994409 +391.8049 14021705 "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False" +392.80823 2225136 +393.8017 37165104 +395.79868 35567436 +396.80209 2538994 +397.79565 18712486 +398.79907 1073375 +399.79269 5893396 +400.79611 756458 +401.78964 1083357 + + +NAME: cis-Prallethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2097 +PRECURSORMZ: 286.00912 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H24O3 +INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 55 +73.0468 3485 +76.03073 1644 "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False" +77.03854 32650 "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" +78.0464 7447 "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False" +78.91778 2961 +79.05421 56670 "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" +80.05754 4737 +80.91573 2058 +81.06987 117038 "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07319 7959 +91.05422 23102 "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" +92.06198 2986 "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False" +93.06988 14246 "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True" +94.04131 2323 "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08552 28791 "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" +102.04638 1524 "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False" +103.05421 25609 "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" +104.06206 3414 "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False" +105.06987 34198 "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" +106.07764 5773 "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False" +107.08547 6811 "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True" +108.09332 1405 "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False" +109.1012 2065 "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05417 4875 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.08539 3852 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.10109 9429 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11674 131100 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12013 13878 +125.0961 2212 "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True" +128.06197 3102 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +131.08553 2737 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.05704 3447 "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False" +133.06474 6882 "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True" +134.07254 7743 "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False" +135.08041 1973 "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True" +141.06972 2602 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +147.06545 2056 +151.024 3887 +152.06171 2474 +153.0033 2716 +153.09091 9960 "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True" +155.08537 1426 +168.11444 4821 +183.08006 1611 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +192.98 1683 +193.04964 3039 +208.03142 1634 +209.01143 4096 +221.08415 2379 +265.01968 1850 +281.05096 1431 +361.02612 1588 +401.05399 2560 +415.10605 1637 +549.16034 1658 + +NAME: trans-Prallethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2102.2 +PRECURSORMZ: 299.06155 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H24O3 +INCHIKEY: SMKRKQBMYOFFMU-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 64 +77.03857 29518 "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True" +78.04642 7631 "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False" +78.91779 1802 +79.05423 56765 "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True" +81.06989 100583 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07321 7537 +83.08548 2844 "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" +89.03858 1418 "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True" +91.05425 21011 "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True" +92.06204 1650 "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False" +93.06992 10489 "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True" +93.94123 1736 +95.08554 30522 "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True" +96.0933 1893 "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False" +103.05423 21984 "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True" +104.06204 3310 "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False" +105.0699 26431 "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True" +106.07321 5806 +107.0855 5804 "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True" +108.09332 1848 "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False" +109.10122 5441 "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05421 1417 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +118.07763 1419 +119.08559 2463 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.10115 10034 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11678 115400 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12021 14638 +125.05972 2925 "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" +125.13243 1409 "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True" +128.06198 1960 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06984 1221 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08556 1872 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.05708 3865 "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False" +133.01358 1281 +133.06479 7864 "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True" +134.07256 7547 "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False" +135.1167 1294 "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +138.98785 1304 +145.06476 1588 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.04478 2719 +150.04439 1243 +151.02402 1378 +151.04156 1492 +153.09096 6850 "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True" +154.09404 1629 +155.08533 1206 +167.05531 1414 +168.11443 4174 +173.94962 1526 +194.99611 1534 +211.06036 3222 +221.08429 2537 +227.02205 2978 +229.00137 1221 +239.09489 2157 +281.05093 2444 +283.0304 7340 +295.10284 1200 +299.06155 2721 +327.03543 2045 +341.0874 3375 +360.02823 1600 +387.00201 1986 +490.1243 1179 + +NAME: cis-Resmethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2394.5 +PRECURSORMZ: 338.18805 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H26O3 +INCHIKEY: VEMKTZHHVJILDY-WOJBJXKFSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 74 +70.07769 3510 "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False" +71.08552 21197 "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True" +73.04678 4767 +77.03856 8628 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04642 5465 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05422 23285 "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06203 1944 "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False" +80.91578 1887 +81.06989 96153 "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.0732 7502 +83.0855 23717 "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.09337 2735 "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False" +85.10119 24189 "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True" +86.10468 2479 +89.03863 2639 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05424 36454 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.06204 4145 "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" +93.06994 8173 "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True" +95.08553 26969 "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.0934 2220 "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False" +97.10121 4761 "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +99.11684 4921 "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True" +102.0464 3306 "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False" +103.05421 3584 "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True" +105.06991 6015 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True" +107.0855 7005 "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10118 7318 "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +110.10897 6989 +111.11683 5002 "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" +113.13242 3659 "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True" +115.05422 47963 "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" +116.05765 8746 +117.06983 8991 "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True" +118.07777 2249 +121.06471 8312 "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True" +123.11678 83964 "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12018 9484 +125.13243 2098 "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True" +127.05419 4706 "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True" +127.14809 2727 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" +128.06203 177502 "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" +129.06982 31044 "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True" +130.07781 2865 +139.05428 4981 "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True" +141.06978 38413 "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" +142.07774 12383 +143.08548 134305 "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" +144.08881 15731 +145.0648 6924 "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" +146.07256 2016 "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False" +151.02396 2692 +152.06186 2647 +153.06976 4249 "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True" +155.06021 13523 +157.06473 5177 "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True" +165.06975 1897 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07332 3661 +170.07254 5459 +171.08034 39488 "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" +172.08814 23004 +184.0881 2283 +191.00064 5279 +207.03218 3478 +210.01092 2131 +223.06355 3839 +239.09477 5068 +268.97839 1807 +279.17487 3177 "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O" +281.05112 4049 +285.0094 2923 +285.07959 2107 +299.06152 4915 +355.06982 4485 +359.02862 3360 + +NAME: trans-Resmethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2407.6 +PRECURSORMZ: 326.96612 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H26O3 +INCHIKEY: VEMKTZHHVJILDY-VQTJNVASSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 59 +76.03077 6235 "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.0386 12240 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04644 15050 "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05426 82590 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.05761 11321 +81.06992 335579 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07323 21731 +83.04916 29385 "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True" +89.03862 15634 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05428 124019 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.06211 14026 "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False" +93.06996 23327 "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True" +94.04138 10329 "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08557 69865 "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +102.04643 12473 "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False" +103.05426 8861 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True" +104.06209 7170 "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False" +105.06993 16792 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True" +107.08557 19992 "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10123 7041 "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +110.10907 13938 +115.05426 157655 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True" +116.05762 25247 +117.06988 27691 "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True" +119.08554 11783 "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True" +121.06481 8628 "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True" +121.10121 29752 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11682 327467 "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12019 31329 +126.0463 7522 +127.05415 17997 "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True" +128.06206 570465 "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False" +129.06545 101824 +139.05429 12926 "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True" +141.06987 120877 "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True" +142.07777 39941 +143.08553 382121 "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True" +144.08888 54648 +145.06479 32280 "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" +146.07268 5936 "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False" +147.06563 14518 +147.08026 8246 "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True" +149.04482 6220 +151.11166 5992 "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True" +152.062 14102 +153.06979 5850 "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True" +155.06035 34942 +157.06483 17003 "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True" +161.05974 5743 "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True" +166.09874 14167 "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False" +170.07251 10417 +171.08035 112530 "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True" +172.08826 62862 +203.14313 10474 "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O" +207.03226 8127 +239.09486 13133 +279.17438 14067 "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O" +285.00973 6077 +323.16406 7549 "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True" + +NAME: cis-Tetramethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2448.8 +PRECURSORMZ: 327.03519 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25NO4 +INCHIKEY: CXBMCYHAMVGWJQ-HUUCEWRRSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 41 +70.07772 3204 "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False" +77.03857 16516 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.91779 3265 +79.05423 3114 "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True" +80.06206 11895 "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False" +80.91577 6056 +82.07771 7123 "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False" +83.08552 6697 "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True" +91.05425 15744 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06992 14017 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +93.94128 3024 +95.08553 9494 "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +105.06993 12040 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.04131 2863 "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False" +107.04915 18566 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05692 11930 "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False" +109.10126 5001 "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +121.06472 7453 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.1168 10641 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +128.06204 3733 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +135.04404 32272 "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" +153.06984 2976 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.08527 4164 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +164.07051 278034 "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" +165.07387 29044 +167.05531 3470 +183.08028 15423 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +211.00819 4021 +211.06033 5791 +225.04283 13760 +225.11238 4767 "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4" +226.04178 4429 +227.0221 5511 +229.00142 4649 +239.09482 2864 +265.01965 3277 +266.99908 6288 +281.05106 3075 +282.05084 3896 "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2" +359.02835 3395 +360.02795 3051 + +NAME: trans-Tetramethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2468 +PRECURSORMZ: 327.03525 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25NO4 +INCHIKEY: CXBMCYHAMVGWJQ-CABCVRRESA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 22 +77.0386 85960 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05426 185780 "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True" +80.06209 39322 "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False" +81.06992 238572 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07327 18511 +91.05428 70720 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06995 81922 "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04137 19517 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08556 74522 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +105.06994 26822 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04917 218032 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05698 47704 "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False" +120.0808 17837 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.10122 38092 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11681 214163 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12022 18323 +135.04407 149140 "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True" +136.0394 27262 "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True" +164.07054 1199881 "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True" +165.07394 163046 +167.0855 14565 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +182.10455 14693 + +NAME: Bifenthrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2464.2 +PRECURSORMZ: 355.06982 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22ClF3O2 +INCHIKEY: OMFRMAHOUUJSGP-IRHGGOMRSA-N +INCHI: +SMILES: CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +77.03857 56682 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +91.05428 100368 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True" +115.05423 122107 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +127.03537 55190 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" +139.05417 57087 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.05103 322726 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" +152.062 292204 +153.06981 394468 "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True" +154.07318 73353 +164.062 117682 +165.06984 3238298 "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True" +166.07752 3989494 "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False" +167.08099 657728 +168.08434 59478 +176.06198 72465 "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8" +178.07765 460872 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08542 552822 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.0932 388519 +181.10103 5209914 "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True" +182.10442 725352 +183.10777 59089 + +NAME: Fenpropathrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2481.2 +PRECURSORMZ: 349.16678 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H23NO3 +INCHIKEY: XQUXKZZNEFRCAW-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 69 +75.02606 21733 +76.03074 29588 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03857 105064 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04642 27807 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 69907 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.06988 63172 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.04913 171589 "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True" +84.09336 60414 "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False" +88.03075 28879 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03857 32140 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 46676 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06992 20062 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04134 21484 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08555 196618 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.1012 651080 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True" +98.10455 46424 +103.04164 30056 "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N" +109.06481 20103 "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" +114.03384 84286 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05422 147127 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04945 105405 "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +123.0804 87746 "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O" +125.09609 349595 "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True" +126.0994 27717 +127.05423 26839 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +139.0542 55523 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.04935 33649 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.06982 234500 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07312 31073 +151.02402 50197 +152.06195 372541 +153.06973 218476 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07329 44228 +155.0603 40137 +165.06982 21401 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.05533 74360 +168.05702 57491 +169.06464 131102 "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.06793 20079 +177.0573 21624 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" +178.06494 48570 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" +179.06027 46954 +180.08066 340758 "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06464 1984242 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06801 282913 +183.08025 39950 "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +190.06497 31057 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" +197.05971 37224 "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06734 23097 "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.05997 122488 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03224 40348 +207.06775 61437 +208.07568 119643 "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" +209.08347 322968 +210.06744 257220 "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False" +211.06042 41834 +219.0679 42983 +225.04282 93236 +227.02205 36968 +239.09485 76553 +247.09908 23685 +265.0733 507390 +266.07654 85455 +290.15393 29532 "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO" +299.06155 100278 +304.16953 40606 "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO" +334.14356 86672 "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True" +349.16678 32043 "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False" +359.02826 32863 + +NAME: cis-Phenothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2517.1 +PRECURSORMZ: 344.97644 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H26O3 +INCHIKEY: SBNFWQZLDJGRLK-SFTDATJTSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 62 +71.08557 2068 "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True" +73.04684 3255 +74.01511 2771 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +77.03858 17028 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 6383 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 34612 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06201 2646 "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False" +81.06992 139601 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07329 10900 +83.08548 4451 "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" +85.10121 3210 "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True" +89.03856 20323 "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +90.04649 3300 "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" +91.05427 21053 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +93.06995 12634 "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True" +94.04136 2226 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08556 28649 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +97.10124 3940 "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +105.06994 10218 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08556 8615 "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10121 5332 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05421 24369 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.062 4087 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06989 2007 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +121.06476 16522 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.1168 159763 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12017 20311 +127.05409 2537 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06204 13877 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06984 9809 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08556 2872 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +139.05412 6769 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06985 13690 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07776 3222 +145.06485 3199 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +147.06561 2715 +152.06195 14319 +153.06979 47488 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07768 19145 +155.08546 29344 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.08885 7023 +164.06192 2460 +165.06982 39600 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07314 7208 +168.05693 45313 +169.06473 11368 "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +181.06467 22646 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.07252 15465 "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" +183.08037 191193 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08824 50440 +185.09148 5285 +191.00078 2084 +193.04996 3269 +197.05969 2005 "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2" +207.03229 4256 +226.04187 8326 +235.11165 2640 "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O" +252.07819 2175 +266.99912 2135 +281.05112 2430 +299.06162 2428 +355.0697 6142 + +NAME: trans-Phenothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2532.4 +PRECURSORMZ: 344.97592 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H26O3 +INCHIKEY: SBNFWQZLDJGRLK-UHFFFAOYSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 55 +73.04681 13420 +77.03858 52518 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04643 28011 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 189951 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.05762 13406 +81.0699 671296 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07324 50495 +89.03859 85456 "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +90.04642 15755 "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" +91.05425 99517 "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +92.06212 10222 "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False" +93.06994 30829 "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True" +95.08554 142619 "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +97.10126 8682 "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +103.05421 10791 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 48131 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08554 43491 "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.1012 17047 "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05424 89082 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.05759 19074 +121.10118 71248 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +122.10449 9420 +123.1168 858460 "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12022 93773 +127.05424 11767 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +128.06203 76050 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06982 53668 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +139.05417 29552 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06985 61809 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07764 15454 +145.06483 15527 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.04478 19722 +152.06195 54945 +153.06978 212194 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07761 86475 +155.08539 129738 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.09328 29425 +157.10109 10623 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" +164.06201 17449 +165.06981 177375 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07312 30136 +168.0569 209911 +169.06468 60402 "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +181.06467 122415 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.0726 53973 "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" +183.08034 808940 "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08366 223484 +185.09157 14542 +193.07591 14464 +197.05942 16694 "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2" +198.06747 8806 "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +209.01154 9507 +225.04285 10057 +227.02208 10678 +252.07805 12081 + +NAME: cis-Cyphenothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2652.8 +PRECURSORMZ: 375.18237 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H25NO3 +INCHIKEY: FJDPATXIBIBRIM-UHFFFAOYSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 69 +76.0308 4979 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03858 42402 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04642 8623 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 98211 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.0576 11842 +81.0699 373502 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07323 20638 +83.04915 9802 "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True" +88.03082 3963 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03857 5668 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 45265 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06207 4737 "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False" +93.06992 40490 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04136 6308 "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08556 86727 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.08891 8937 +97.06485 11502 "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +97.10121 13769 "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +103.05417 4774 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06989 23485 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08554 19232 "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10122 12700 "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +111.04412 4320 "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True" +114.03388 14935 "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05422 30482 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04941 10578 "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +119.08559 5121 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.10117 99111 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +122.10449 10491 +123.11679 378371 "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12021 39539 +126.04621 3840 +139.05421 13615 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.11174 22582 "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True" +140.04938 5227 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.06981 30149 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07314 6038 +149.09592 5489 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O" +151.02406 13523 +152.06197 84833 +153.06972 47916 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07307 9579 +155.06023 7438 +155.0854 7302 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +165.06978 4995 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.05531 23188 +167.10655 23884 "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True" +168.05695 20042 +169.0647 25870 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.06805 3908 +177.05734 4641 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" +178.07764 9313 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.0603 5629 +180.08072 42508 "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 253709 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06807 37325 +190.06493 6970 "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3" +197.05975 11441 "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06735 4936 "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.06003 26244 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03218 16884 +207.06807 15919 +208.03154 8365 +209.08353 41255 +210.08673 6747 +211.0605 5062 +226.04187 4267 +252.07782 10732 "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False" +299.06155 4258 + +NAME: trans-Cyphenothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2656.7 +PRECURSORMZ: 365.31995 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H25NO3 +INCHIKEY: FJDPATXIBIBRIM-QFMSAKRMSA-N +INCHI: +SMILES: CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 64 +75.02611 4378 +77.03859 35509 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04643 4554 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05425 78019 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.05759 7270 +81.06992 305071 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07324 21961 +83.08556 8374 "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True" +87.04401 3452 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +88.03074 5432 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +91.05428 38140 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06995 32349 "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04137 4757 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08556 70935 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.08889 3834 +97.1012 10088 "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True" +103.0542 5766 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 18854 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08553 14383 "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True" +109.10126 8980 "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +114.0338 14910 "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05424 25587 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04938 10372 "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +119.0855 5175 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06481 4597 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +121.10118 81102 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +122.10458 8481 +123.11681 320912 "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12022 32617 +127.05429 3815 "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7" +139.05426 10204 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.11171 20968 "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True" +140.04938 5273 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.06984 25699 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +149.04482 6578 +149.09604 4960 "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O" +151.02403 9407 +152.06198 71352 +153.06979 33407 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07314 6561 +155.08548 6155 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +167.05533 20198 +167.10664 16279 "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True" +168.05704 14904 +169.06467 21256 "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +178.0649 6974 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" +179.08545 8206 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.08069 34821 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 207550 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06816 29384 +183.08026 5955 "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +190.06496 5926 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" +197.05975 7559 "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06731 3217 "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.05997 20629 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.0323 12998 +207.10205 11773 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.03143 7608 +209.08356 33809 +210.08681 4434 +223.06329 3229 +228.02113 3623 +252.07788 8357 "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False" +355.06982 6181 + +NAME: Flucythrinate_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2833.7 +PRECURSORMZ: 451.1593 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C26H23F2NO4 +INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 73 +77.03861 47578 "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04647 12606 "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +79.05428 17752 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True" +89.03862 21908 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04646 22093 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05431 44702 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +94.0414 14884 "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04922 24032 "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +103.05429 10637 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06999 17936 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.04141 8249 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" +107.0492 208568 "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.0525 24633 +114.03388 15984 "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05429 52515 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04954 20987 "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +117.06991 17562 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08565 9800 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06486 18386 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.04408 11835 "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2" +127.03095 33413 +128.06209 7807 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06988 13217 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08559 13625 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.04445 9814 "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True" +133.06486 25170 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +134.07266 8643 "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O" +139.0542 13285 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06993 43487 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07774 9875 +145.06477 7872 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" +149.04489 16185 +151.02416 15217 +152.06204 84996 +153.06985 50974 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07765 14273 +155.06035 11997 +156.03812 24124 +157.04596 741528 "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" +158.04932 68372 +163.00771 22953 +165.00484 11601 +167.05547 9069 +168.05705 23979 +169.06476 25196 "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +171.06155 59081 "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O" +173.04094 41608 "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2" +178.06508 14396 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" +180.08073 59033 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06477 339918 "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06821 48509 +183.08055 14893 "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.03307 141135 +185.03645 13253 +190.06508 8658 +197.05983 29711 "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06772 12695 "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +199.0929 314386 "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" +200.09628 40481 +201.03586 19271 "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True" +202.0388 8323 +206.06018 26498 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03235 15731 +207.06795 15243 "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False" +208.07593 20273 "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" +209.01166 71986 +209.08366 64899 "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08688 10189 +210.99083 7675 +225.04298 244372 +225.07846 244219 +226.04186 47316 +451.1593 18375 "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False" + +NAME: Flucythrinate_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2862.3 +PRECURSORMZ: 451.15881 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C26H23F2NO4 +INCHIKEY: GBIHOLCMZGAKNG-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 61 +75.02608 9835 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" +78.04642 11877 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +90.04644 11871 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +92.06208 7175 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +95.04919 16920 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08556 19345 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +103.05427 8719 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 6626 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04916 145936 "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.05249 18718 +114.03386 12011 "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05424 36857 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06983 10023 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08559 7378 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06478 13114 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +128.06198 6557 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +133.06477 21167 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +134.03618 6817 "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2" +141.06984 26395 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +145.10106 8976 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +151.02406 7548 +152.06195 11820 +153.06979 34890 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07327 8230 +155.08554 9240 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.0379 21817 +157.04588 548015 "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True" +158.04922 48818 +168.05705 12295 +169.03459 8562 "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4" +169.06462 22589 "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +171.06145 38776 "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O" +173.04086 17505 "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2" +178.07767 7732 +180.08067 27264 "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06467 183257 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06808 17540 +183.08017 12481 "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.03294 90567 +184.08815 8372 +185.03638 6447 +197.05974 8016 "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +199.0928 214037 "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True" +200.09621 18311 +201.03571 30565 "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True" +206.06012 15284 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03229 15547 +207.10191 11469 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +209.08356 37763 "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08676 6151 +210.99084 6629 +211.06044 7976 +225.04286 126499 +225.07837 142583 +226.04186 36572 +227.02212 21444 +266.99918 6939 +281.05106 7481 +283.03043 6404 "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2" +285.00973 9335 "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F" +299.06162 5597 "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2" + +NAME: cis-Fenvalerate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2945 +PRECURSORMZ: 419.1279 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H22ClNO3 +INCHIKEY: NYPJDWWKZLNGGM-RPWUZVMVSA-N +INCHI: +SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 65 +75.02608 14592 +77.03857 59264 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04643 17589 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05424 12359 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +88.03068 11536 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03858 111874 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04639 17455 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05426 37782 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +95.08555 16786 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +103.05421 34196 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.0699 13386 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +113.01526 26712 "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True" +114.03378 33206 "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05422 155035 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06203 64961 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06986 40815 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +124.00746 61833 +125.01525 1120647 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01859 112807 +127.01228 363147 +128.06203 41546 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06982 15483 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08546 12477 "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +139.03087 90597 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl" +140.04958 12352 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.01009 65617 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +141.06985 132381 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +143.00719 13904 +147.03142 35364 +151.02403 31766 +152.00226 300698 +152.06195 132072 +153.06975 77394 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +153.99933 56006 +154.07773 15741 +155.0602 16457 +165.06978 15733 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.06209 205940 "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" +168.0569 58484 "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.03464 41486 +169.06471 162993 "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.0126 11503 +170.07259 35482 "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False" +171.00203 11332 "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl" +178.0649 17341 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" +179.06042 13127 +180.08061 85110 "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06465 479338 "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06808 69678 +190.06514 11516 "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3" +197.05952 60943 "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06729 29730 "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.06001 44585 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03223 29534 +207.06813 23357 +208.03139 26373 +209.01155 16664 +209.08351 115820 +210.08673 22656 +223.06335 12484 +225.04283 602857 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" +225.07832 590504 +226.04164 90837 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +285.00961 12327 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" +419.1279 30668 "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False" + +NAME: trans-Fenvalerate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2965.3 +PRECURSORMZ: 419.12869 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C25H22ClNO3 +INCHIKEY: NYPJDWWKZLNGGM-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 82 +71.08554 7711 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +73.04681 10862 +77.03858 16299 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05424 8628 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06208 3330 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" +80.91576 3133 +81.06988 3747 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08556 3097 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +87.04416 3656 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +88.03076 3573 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03856 28448 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 16170 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06995 3924 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04134 13047 "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08552 3618 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.0934 3031 "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12" +102.04642 3711 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05428 5490 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06204 3832 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06993 7059 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +109.10121 3341 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +114.03381 7158 "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05422 19832 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06208 20080 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06985 12445 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +121.06476 6311 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +124.00743 14435 +125.01526 302741 "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01864 26226 +127.01229 74137 +128.06198 12554 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06985 6061 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08563 7320 "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" +139.03091 26390 "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl" +141.01016 18461 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" +141.06985 36405 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +147.06546 8247 +149.04478 6476 +151.024 9991 +152.00227 4231 +152.06195 30126 +153.00325 3032 +153.06982 19135 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +153.99933 13681 +154.0777 7049 +155.08548 5171 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +165.06982 5298 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.0733 3468 +167.06207 54223 "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True" +168.05696 14804 "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.03462 36311 +169.05924 21108 +179.08546 4064 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.08073 15938 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06467 111029 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06819 8898 +183.0804 6012 "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +191.00081 5435 +192.97998 3358 +196.97513 10079 +197.05966 7276 "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.06732 7332 "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +206.06024 6273 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.10207 3838 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.0313 7578 +209.08366 10678 +210.08675 5559 +211.99058 3792 "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO" +223.06364 3465 +225.04283 148599 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" +225.07834 87530 +226.04158 29587 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.0221 15595 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO" +228.02106 6429 +229.00133 8917 "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2" +251.00397 3618 +265.01971 5738 +267.99817 3123 "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN" +283.03036 11754 "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl" +324.98624 3642 "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl" +341.01706 3741 "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl" +419.12869 8535 "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False" + +NAME: Deltamethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3045.5 +PRECURSORMZ: 489.12466 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Br2NO3 +INCHIKEY: OWZREIFADZCYQD-NSHGMRRFSA-N +INCHI: +SMILES: CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 144 +73.04682 6109 +74.04641 4386 +74.97178 1157 +76.03079 4920 "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03859 15839 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05425 3383 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +79.92563 1996 +80.06211 2591 "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" +80.91576 2614 +81.92363 3400 +85.1012 4531 "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" +87.0441 1854 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +88.95096 1647 +89.0386 5018 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +89.95053 1151 +90.04645 893 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05428 30144 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.0621 10288 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06994 18118 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04137 2501 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +97.1012 1073 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +102.04642 3174 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +104.06209 4116 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06993 3640 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.0414 3391 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" +107.04924 3037 "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +109.1012 2807 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +113.13238 1370 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" +114.03397 3197 "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +116.062 3106 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.01863 3231 +120.05693 1520 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +128.06209 3048 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06984 2893 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +133.01356 2148 +133.10121 2847 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.10908 971 "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14" +135.11681 1928 "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +138.00792 1124 +139.05431 3624 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +142.07771 2077 +147.06555 9190 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" +149.13249 1731 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +151.14793 1058 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19" +152.06206 4040 +153.00334 3192 +153.06976 1741 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.98259 1623 +155.0855 2016 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +162.96991 2227 +163.06074 1642 +164.94897 4087 +166.07318 1655 +166.92834 2539 +167.0554 3177 +169.03461 7625 +171.01392 4434 +171.98817 51678 +174.99394 1043 +179.03442 2660 +179.08551 1281 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +179.96428 1900 "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2" +180.08067 16942 "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +180.98013 1804 +181.0647 88628 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06799 8941 +182.95955 2271 +183.27495 887 +184.0881 943 +191.00095 9064 +192.00044 3494 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" +193.04985 3576 +197.05959 3886 "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +197.13219 1585 "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17" +197.97476 1910 "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3" +203.00092 982 +206.06027 4348 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03229 40656 +208.03137 5965 "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO" +209.0116 5472 +209.08368 2994 +212.06384 4079 +213.00639 2981 +213.05748 1351 "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3" +215.08551 1759 "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11" +215.98541 2730 "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3" +221.08437 4719 +222.08392 2104 +223.02722 1109 +224.02643 1093 +226.04184 8433 "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2" +229.00143 10038 +230.98068 1621 "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br" +234.9727 1028 "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO" +240.0943 1187 +248.98883 1568 "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO" +250.90617 6525 "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True" +252.90463 24991 +252.98344 2526 "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2" +254.90257 8882 "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O" +254.96288 1930 "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3" +265.01978 5779 "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO" +266.01993 3206 +266.99918 13519 "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2" +267.0686 2400 +267.99817 4604 +268.97842 5193 "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3" +270.97528 2364 "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO" +271.02756 1676 +279.07202 2095 "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br" +285.00973 1242 "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3" +285.07947 5094 +286.00916 2061 "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3" +287.00653 2243 "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO" +295.10263 1817 +300.06073 4617 "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2" +302.05896 985 +323.00699 2381 "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO" +324.98645 4040 "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2" +327.99686 1275 "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2" +339.03857 3477 "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO" +341.01767 5920 "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2" +342.01788 2554 +343.99786 1644 "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3" +344.97632 1961 "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3" +345.97668 2638 "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N" +355.06986 3949 "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO" +357.0657 4465 +387.00247 2777 "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2" +387.07144 1639 +399.00595 1401 +400.98492 1093 "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3" +401.98511 1228 +413.05759 928 +415.10706 2801 +416.10822 2490 +429.08856 3227 +430.08932 2048 +431.08691 2595 +432.08722 1382 +447.34723 2964 +475.07217 3739 +475.14255 2122 +504.10764 1890 + +NAME: Chlorpyrifos oxon +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1968.1 +PRECURSORMZ: 307.92197 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11Cl3NO4P +INCHIKEY: OTMOUPHCTWPNSL-UHFFFAOYSA-N +INCHI: +SMILES: CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 93 +75.02606 5795 +77.03854 8689 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05421 10229 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +80.91576 6251 +80.97361 34554 "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True" +87.99484 7710 "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN" +90.99433 15903 "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True" +91.05423 7956 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +97.10118 13163 +97.97922 75207 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" +98.98415 134531 "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P" +99.97622 21345 +105.06988 7870 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.94496 82884 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +108.94201 59882 +109.0049 233500 "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True" +110.93906 9710 +113.97414 12154 "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO" +119.08546 6909 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.94204 5589 +131.0855 6320 +132.94806 14900 "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3" +133.95584 27539 "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N" +134.94505 5844 +135.11684 7455 +135.9529 17775 +145.10114 7791 +149.95064 17171 "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P" +151.94777 10507 "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP" +159.11674 7871 +160.9429 12961 "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False" +161.95078 7424 "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True" +163.9478 10746 "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP" +167.91679 37317 "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP" +168.92459 131890 "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P" +169.91383 44483 +170.9216 134959 +171.95169 16125 "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N" +172.91875 37535 +177.9455 15520 "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P" +179.91682 20829 "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True" +180.92459 13340 "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False" +181.91373 8671 +182.92175 6792 "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4" +187.14789 7921 +189.16356 6040 +189.98181 32077 "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P" +191.97899 10723 "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP" +196.91951 281194 "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False" +197.92316 30739 +198.91653 253516 +199.92435 24542 "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP" +200.91356 81410 +201.92142 8257 "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P" +202.91087 7596 +205.93243 9174 "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP" +206.94031 29286 "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P" +207.92946 13213 "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P" +208.93724 30536 "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4" +209.92729 15647 "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True" +210.99078 7417 "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P" +211.92448 8101 "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP" +223.94295 19304 "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P" +225.04277 8244 +225.94009 15950 "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP" +229.19476 6663 +240.90929 6439 +241.91696 541866 "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P" +242.92032 32488 +243.91408 347865 "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO" +244.21399 13134 +244.91745 20500 +245.9111 54352 +251.93748 6728 "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True" +257.22623 11696 +259.88275 13548 "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True" +261.88052 17356 "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP" +268.97821 12675 +269.94836 381008 "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True" +270.9516 33395 +271.94546 246556 "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P" +272.94907 16751 +273.94244 31812 +277.89368 73737 "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True" +279.89072 73106 "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P" +281.88782 18790 +287.91391 8471 "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True" +297.97955 174921 "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True" +298.98257 14997 +299.97653 108395 +300.06042 20068 +300.97998 10650 +301.97369 11266 + +NAME: lambda-Cyhalothrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2585.3 +PRECURSORMZ: 449.1003 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H19ClF3NO3 +INCHIKEY: ZXQYGBMAQZUVMI-GCMPRSNUSA-N +INCHI: +SMILES: CC1(C)[C@@H](\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 41 +75.02607 21074 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" +77.03859 83914 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05426 26414 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +89.0386 23474 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05427 104355 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06997 21923 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04917 29882 "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +109.04479 23297 "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F" +114.03384 26572 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05424 106324 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04951 47140 "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +127.03536 34574 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" +139.05426 41828 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.05103 964333 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" +145.0258 25674 "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3" +151.02406 30861 +152.062 254284 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" +153.06979 169294 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07324 23030 +155.06026 22386 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +159.0416 34850 "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2" +161.05722 300326 "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" +168.05693 68358 "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.0647 105447 "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +177.02759 26019 "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True" +178.06508 33451 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" +179.06032 35785 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" +180.08073 329106 "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.0647 2081925 "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06804 271768 +183.08037 39087 "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +197.03386 577028 "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" +198.03719 75738 +199.03093 162571 +206.06004 49001 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.06796 63048 +208.07571 122351 "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" +209.08357 274066 +210.08684 63100 +225.04288 61505 "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl" +314.07883 29814 "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO" + +NAME: Tefluthrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1811.8 +PRECURSORMZ: 383.08758 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H14ClF7O2 +INCHIKEY: ZFHGXWPMULPQSE-WTKPLQERSA-N +INCHI: +SMILES: CC1=C(F)C(F)=C(COC(=O)C2C(\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 26 +77.03858 280385 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +87.02296 197477 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +91.05427 592372 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06993 244846 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +101.01977 347618 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" +107.02916 336119 "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F" +125.01978 262532 "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2" +127.03537 2989056 "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2" +128.03871 229570 +137.01971 578238 "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2" +141.051 5219536 "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2" +142.05437 476028 +143.01024 233560 "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True" +145.02589 279103 "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True" +157.02585 445659 "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True" +159.04155 316456 "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True" +161.05719 1793897 "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True" +163.01645 236417 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True" +165.02583 359237 +176.02438 404157 +177.03206 17756670 "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True" +178.03536 1512541 +191.01131 191421 "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O" +197.03381 3212558 "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True" +198.03716 273577 +199.03088 1031588 "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl" + +NAME: Transfluthrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1902.5 +PRECURSORMZ: 338.04614 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H12Cl2F4O2 +INCHIKEY: DDVNRFNDOPPVQJ-HQJQHLMTSA-N +INCHI: +SMILES: CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 55 +72.984 135721 "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True" +75.00414 219782 "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2" +77.03861 315433 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05428 257644 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +81.01356 97454 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F" +81.06994 152393 "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +84.984 229683 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +86.99969 168153 "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl" +89.03863 137478 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05428 3563412 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05762 315817 +92.99474 83785 "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3" +93.06996 335026 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04919 129490 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +99.00413 221285 "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2" +101.01979 117413 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" +108.96071 248360 "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.06489 358466 "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" +110.95774 222972 +112.00748 80571 +113.00092 81353 "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4" +113.01527 193389 "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True" +115.03094 103570 "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True" +119.06043 291199 +120.96069 114854 "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True" +122.95774 176220 +124.9556 85831 "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O" +125.01534 365426 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03094 3306818 "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.03433 382819 +129.02795 1121039 "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2" +130.03139 119634 +137.00095 144372 "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4" +137.05975 161977 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" +141.02591 120028 "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2" +143.01034 1309310 "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True" +144.01375 84344 +149.04486 111851 +153.01015 198105 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" +155.00717 75117 "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O" +160.99196 75411 "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2" +163.01645 7489238 "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True" +164.01984 577055 +165.00458 1073062 +166.00792 77233 +167.00162 169406 +176.99576 159450 "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O" +189.03212 188907 "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4" +191.00232 80325 "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True" +243.07919 162500 "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4" +292.99878 141189 "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True" +307.05072 95586 "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O" +335.04565 602262 "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True" +336.04907 95435 +337.04263 191767 + +NAME: cis-Permethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2686.3 +PRECURSORMZ: 375.05478 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H20Cl2O3 +INCHIKEY: RLLPVAHGXHCWKJ-HKUYNNGSSA-N +INCHI: +SMILES: CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 35 +77.0386 122044 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04646 35948 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05428 34425 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +89.03862 174542 "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +90.04647 31073 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" +91.05429 436047 "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +115.05429 138131 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +127.03095 550642 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.06209 175988 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02797 251794 +130.03139 31150 +139.05423 29418 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06988 37237 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.06201 128686 +153.06985 427458 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07765 168769 +155.06033 40228 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +155.08548 351746 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.08885 39178 +163.00758 308163 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00464 205199 +165.06987 430868 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07327 64548 +167.00165 29505 +168.05693 454171 +169.06032 80604 +181.06476 223111 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +182.07265 136206 "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" +183.08038 2873350 "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08372 449815 +193.07593 32400 "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl" +218.04939 30618 +219.08066 36934 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" +225.04292 31963 "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2" +255.05728 70393 "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO" + +NAME: trans-Permethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2701.9 +PRECURSORMZ: 375.05478 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H20Cl2O3 +INCHIKEY: RLLPVAHGXHCWKJ-MJGOQNOKSA-N +INCHI: +SMILES: CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 39 +77.0386 89998 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05428 24399 "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +89.03861 144267 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04646 28973 "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6" +91.05429 419906 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05766 39375 +93.06997 44665 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04922 32163 "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +108.96074 24573 "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.06482 34539 "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" +115.05427 152096 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.0576 22450 +119.06042 31463 +127.03095 532000 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.06209 151615 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02797 244909 +130.0314 21956 +139.05424 44160 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06988 69483 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +152.06203 105191 +153.06985 358315 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07767 143242 +155.08548 264732 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.08887 42405 +163.00758 318749 "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00462 200413 +165.06987 357098 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07333 54206 +167.00165 36417 +168.05696 389725 +169.06036 90372 +181.06477 171677 "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.07266 120269 "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False" +183.0804 2148120 "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.08377 342251 +185.08702 25043 +193.07596 31093 "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl" +219.08066 22534 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" +255.0573 44634 "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO" + +NAME: cis-Allethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2071.8 +PRECURSORMZ: 285.00964 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H26O3 +INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +77.03857 28189 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04641 3627 "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False" +79.05422 114084 "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" +80.05756 7447 +80.91576 5079 +81.06988 167646 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07324 15296 +83.0855 5395 "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True" +91.05424 44509 "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" +92.06205 7027 "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False" +93.0699 41981 "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" +94.04133 7185 "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08552 41118 "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" +96.08888 4779 +97.1012 8812 "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True" +104.06192 2446 "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False" +105.06988 26241 "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" +106.07774 3017 "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False" +107.08551 15735 "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True" +108.05694 20025 "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" +109.10114 7918 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +111.04401 2981 "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True" +111.11678 5504 "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" +116.06206 2359 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +119.08556 7810 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.06475 17662 "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" +122.06799 2713 +123.11676 161507 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12018 16329 +125.0596 5034 "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" +128.06195 4120 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +130.07761 2114 +133.06482 5107 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +134.07256 3275 "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False" +135.08032 5794 "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True" +136.08823 33292 "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" +137.09152 6315 +149.13231 2844 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +150.04417 5103 +153.09084 12718 "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True" +168.11429 5728 +193.04967 3075 +210.01076 3623 +221.08417 4618 +223.06361 4912 +240.09386 3075 +252.98322 1767 +285.00964 7726 +326.96594 1685 +356.06967 6731 +417.03497 1843 + +NAME: trans-Allethrin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2075.1 +PRECURSORMZ: 301.05789 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H26O3 +INCHIKEY: ZCVAOQKBXKSDMS-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 47 +77.03854 47154 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04639 11001 "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False" +79.05421 185043 "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True" +80.05749 14070 +80.91573 3163 +81.06986 245694 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.0732 16380 +83.08545 3569 "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True" +91.05421 117345 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True" +92.05756 10904 +93.06988 65191 "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True" +94.04131 10420 "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.0855 63316 "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True" +96.08887 6089 +103.05421 4124 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06985 33523 "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True" +106.07327 6329 +107.08549 34703 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True" +108.05691 31851 "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False" +109.10116 10746 "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True" +111.04398 3585 "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True" +111.11684 3119 "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True" +115.05418 3425 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04904 8690 "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True" +121.06473 30147 "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True" +122.10892 4851 +123.11674 260756 "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True" +124.12011 26556 +125.05964 7241 "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True" +133.06473 5951 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +135.08037 3383 "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True" +136.08816 55709 "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False" +137.09142 7685 +139.11165 3724 "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True" +153.09082 21039 "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True" +154.0775 3701 +165.06969 2825 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.05522 4493 +168.11432 8785 +209.01143 3741 +221.08417 3143 +227.02193 3590 +237.16348 3050 "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21" +281.05087 4505 +285.00961 6199 +355.06961 4563 +359.02817 5503 + +NAME: cis-Cypermethrin_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2809.3 +PRECURSORMZ: 415.03662 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 80 +71.08553 9519 "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" +73.0468 6543 +75.02607 13304 +76.03078 5603 +77.03856 50472 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04641 10999 "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05423 85538 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06203 4496 "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" +81.0699 16871 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.0777 6905 "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" +83.08553 8188 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.98397 4436 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +89.03857 6375 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05425 23828 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06205 17591 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06992 48544 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.07774 72686 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" +95.08554 20713 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.08881 5993 +97.10124 5001 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +99.11686 4058 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" +103.05421 5792 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06992 15398 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08553 13278 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +115.05421 32285 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04942 19272 "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +119.0855 4808 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +123.11676 7641 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +125.01533 5886 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03088 102233 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.062 22950 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02791 11900 +135.1167 7001 "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +140.04935 5764 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.06984 35669 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07774 5538 +145.10089 7786 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.06545 12140 +151.02405 6605 +152.06197 36771 +153.00331 6812 +153.06972 33055 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.06033 4182 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +163.00751 51893 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01082 5093 +165.00455 23021 +165.06975 6434 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +167.00156 7461 "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O" +169.06454 26034 "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.06796 4715 +172.99597 39000 +173.94968 5611 "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO" +174.99385 20628 "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO" +178.0649 12688 "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3" +179.06033 5617 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" +180.08066 33155 "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06467 392954 "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06804 43407 +192.98001 5461 +194.99583 4050 +197.05963 14743 "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.95419 3943 +206.05998 27828 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03224 23960 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" +207.10181 17154 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.07565 23728 "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True" +209.01155 12704 +209.08348 70404 "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08675 12542 +214.98561 4107 +221.0843 5177 "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2" +223.06351 6795 "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +225.04283 4609 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" +226.04163 5544 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +265.01968 5158 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" +266.01938 4396 +281.05102 7803 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" +285.00958 40974 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" +301.05817 4633 "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2" +355.06967 4065 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" + +NAME: trans-Cypermethrin_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2817.3 +PRECURSORMZ: 402.05316 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 72 +73.04679 3509 +74.01511 2261 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02609 2869 +76.03075 3016 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03857 16047 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05424 7453 "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06206 2388 "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" +81.06988 2519 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08549 7231 "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.9839 1955 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +88.03084 2517 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03854 3574 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05425 101230 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06207 9216 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06989 9131 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.08554 4709 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.10115 2066 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +103.05426 2120 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.0699 3128 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +108.96059 5691 "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.1012 12494 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +110.95766 3904 +111.11688 4360 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +114.03378 8329 "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05421 10458 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04945 10456 "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +119.08559 8639 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +125.01535 4442 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03088 134997 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +127.14812 1974 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" +128.06206 14550 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02791 44678 +139.05418 5345 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +141.06978 13197 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07317 2650 +151.024 6578 +152.06195 34139 +153.00328 2060 +153.06969 19302 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07759 3718 +155.08546 1757 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +163.00752 74164 "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01102 4619 +165.00453 45763 +167.00159 8144 +167.05534 8536 +168.05722 8969 "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.03461 12391 +171.01372 3002 +178.07736 1802 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.05977 1728 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" +180.08063 25663 "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06464 155107 "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06812 22920 +183.08025 2917 "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True" +184.0881 1895 "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False" +190.06461 1757 "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3" +197.05956 5178 "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +206.06014 12266 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.03224 2283 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" +207.10194 5075 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.03134 6571 "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO" +209.01152 2267 +209.08368 31139 +210.08688 4182 +227.02203 19844 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" +241.09155 2702 +251.85982 2059 +265.0199 4373 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" +266.01984 2284 +299.06152 3833 +355.06976 2155 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" + +NAME: cis-Cypermethrin_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2831.8 +PRECURSORMZ: 415.03766 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-NSHGMRRFSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 95 +75.02606 2479 +76.03075 5060 "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03857 30262 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05425 9764 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +79.92562 2559 +80.91579 3733 +81.0699 2274 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07768 2193 "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" +88.03082 4924 "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4" +89.03859 7018 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 40841 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05766 8519 +93.06996 7515 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +97.10124 3178 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +98.03635 2416 +108.96067 5015 "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.10117 10180 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +110.10908 2219 +110.95767 3711 +111.11683 3690 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +113.03851 2012 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +114.03384 7723 "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.03095 4045 "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True" +116.04947 10707 "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +118.99786 1934 +119.08545 10171 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.97701 5015 +123.11667 2746 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +127.03088 116149 "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.06203 15531 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02792 39836 +130.07767 2397 +131.04927 5666 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +131.08554 6570 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.01347 3152 +135.06244 1804 +139.05424 5494 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +142.07771 3623 +146.93837 1912 +149.04478 6348 +153.00304 2845 +153.06978 29359 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +155.0855 7731 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.03806 2969 +163.00751 67781 "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01086 4341 +165.00459 47240 +166.00784 2732 +167.00146 5586 +168.05701 9867 "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +171.95164 3433 +178.06509 5988 "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3" +178.96446 2215 "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2" +179.06035 4485 "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl" +180.08069 22605 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +180.98021 2986 "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2" +181.06468 170043 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06808 3574 +191.00093 6119 +192.00035 3319 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" +193.04985 2668 +194.99602 3895 +196.97522 2164 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" +197.05966 14805 "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +197.97456 2704 "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO" +198.06744 4705 "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False" +207.03229 40969 "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O" +207.1019 12659 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.03154 12792 +209.01154 9948 +209.08345 26375 "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08666 2158 +211.06046 6684 +222.08366 2552 "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N" +223.0634 4123 "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +228.02101 3223 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" +248.98839 2886 "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O" +250.96756 3242 "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl" +265.01987 2606 "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O" +266.01932 2399 +281.05106 13683 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" +282.04999 6076 +295.10315 2243 +301.05823 1745 "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2" +302.05862 3225 "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True" +341.01758 4932 "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2" +355.06979 3015 "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O" +356.06943 2705 +361.02551 1956 "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O" +415.03766 2093 +415.10611 2925 +416.03723 1940 +418.99466 1995 +429.08844 5174 +489.12549 1773 + +NAME: trans-Cypermethrin_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2841.7 +PRECURSORMZ: 415.03699 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H19Cl2NO3 +INCHIKEY: KAATUXNTWXVJKI-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 141 +70.07774 387 "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False" +73.0284 1680 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" +74.01511 790 "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02606 2066 +76.03075 830 +77.03857 6113 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04643 2696 "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.05423 4449 "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +80.06201 907 "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False" +80.91578 1713 +81.06991 3076 "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +81.92355 1232 +84.09341 644 "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" +87.04411 2008 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +89.03859 1487 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05426 28205 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06204 2611 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06991 3649 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04135 3047 "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08554 4562 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +96.08891 1586 +100.05191 378 "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False" +102.04644 789 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +104.062 1408 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06989 4722 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07782 885 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" +107.04913 12008 "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.96064 1208 "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.10128 5701 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +114.03393 2279 "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True" +115.05424 7598 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.04948 6013 "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True" +117.01867 700 +117.06986 3548 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07323 2268 +119.08559 3319 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.05701 1622 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +121.06468 985 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +126.04633 954 +127.03089 37317 "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.062 4431 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02788 13118 +130.07761 978 +131.08556 1414 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.01355 810 +133.06482 3957 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +135.11687 864 "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +137.0085 715 +137.13235 1233 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" +138.98779 429 +139.05421 2414 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +140.06206 821 +141.06982 12231 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07777 2574 +143.08553 2508 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.10126 1539 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.06552 1339 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" +147.11678 701 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" +149.13258 730 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +150.0444 755 +151.02403 1825 +152.06195 8863 +153.06984 7239 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07762 1360 +154.98247 1118 +155.0603 2595 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +155.08553 3869 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" +156.09312 594 +157.04588 15151 +161.13261 771 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" +163.00749 21020 "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +163.05417 1652 "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7" +163.14807 1346 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19" +164.01065 799 +164.94879 3281 +165.00453 11706 +165.06973 2089 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +165.16365 416 +167.00172 2043 +168.0571 4927 "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False" +169.03462 9278 +169.06461 9382 "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +171.95175 1742 +173.1324 479 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +175.14815 531 "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19" +179.08539 789 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.08069 6679 "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.06468 35788 "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True" +182.06798 5706 +184.0332 3314 "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO" +184.08801 3326 "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False" +191.00099 1197 +192.00058 453 +193.97964 420 "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN" +195.99545 829 "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN" +196.9751 3226 "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3" +197.05962 5945 "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True" +198.95433 3122 +199.0928 6009 "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO" +201.03603 450 "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O" +201.16351 589 +202.07754 644 +206.05988 6096 "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO" +207.10191 1505 "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3" +208.03139 1951 "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO" +209.01154 747 +209.08369 18868 "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False" +210.08688 3123 +212.98785 2222 "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O" +213.04038 1102 +214.98572 1209 "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2" +225.04286 13505 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" +225.07803 4373 "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False" +226.04179 2950 +228.021 1588 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" +248.98802 2700 "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O" +266.01968 462 "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2" +266.99912 1961 "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl" +267.99829 1626 +268.97855 2959 "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO" +271.02768 687 "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2" +279.07223 434 "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2" +281.05112 1462 "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O" +283.03046 2330 "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl" +284.02988 1692 +285.00964 587 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" +285.07953 1070 "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O" +286.00906 475 +295.10303 2431 +324.98648 1980 "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2" +326.96594 1368 "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3" +327.03546 724 "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O" +339.03839 687 +342.99686 985 "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3" +357.0661 2511 +359.02835 3686 +361.02506 1599 "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O" +400.98431 928 +415.03699 1393 +416.10632 913 +491.12134 551 + +NAME: cis-Cyfluthrin_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2764.2 +PRECURSORMZ: 401.0545 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-QSFXBCCZSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 66 +74.01516 3085 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02612 5837 +77.03863 3309 "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04647 7019 "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +78.91786 2764 +83.08559 5681 "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.98397 3372 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +87.04411 2496 +89.03864 2790 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05431 104071 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05766 13388 +93.06998 6598 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +93.9414 2724 +94.0414 10717 "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +104.06209 2446 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +107.04917 5222 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +107.08559 5580 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.09358 2718 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" +108.96073 2148 "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +115.05425 3744 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.08551 7665 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.05713 2961 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +125.01531 2376 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03095 113874 "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +129.02802 38935 +135.0625 2059 "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F" +139.05424 6908 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +149.04491 4342 +151.02414 13757 +152.06206 4237 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" +159.06033 2846 "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F" +161.13252 2200 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" +163.00761 69958 "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01088 3431 +165.00465 35079 +166.07758 1999 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +169.03467 11647 +169.06454 10267 "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.05272 13845 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +171.06052 6825 "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F" +177.05727 3428 +178.07768 5743 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +183.08054 2972 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +184.0881 9243 "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN" +198.07159 13404 "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN" +199.05534 85192 "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +200.05859 18126 +205.05299 2987 "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False" +206.06009 190039 "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03238 32947 "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06338 10910 +210.99104 2988 "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO" +211.06055 3391 +215.05035 6742 "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" +216.05824 3291 "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" +223.06384 13436 "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +224.05051 4861 "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO" +226.04163 2447 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.0222 37560 "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO" +227.0398 23460 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" +228.07744 3209 +285.07965 2812 "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False" +300.06085 2408 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" +313.11368 2626 +342.99674 3076 +344.97629 2326 + +NAME: trans-Cyfluthrin_isomer1 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2779.2 +PRECURSORMZ: 401.05386 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-ZAAXVRCTSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 77 +71.08553 5654 "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" +75.02609 9982 "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO" +77.03858 23059 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05425 13334 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +81.06991 6305 "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07772 2814 "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False" +83.08553 4858 "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.98392 3303 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +85.1012 8366 "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" +89.03859 2585 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05428 148204 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06206 12517 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06994 12385 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04137 3441 "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08559 9405 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +98.99971 2559 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +105.06991 5326 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04919 4750 "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.96065 8612 "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +109.0649 18323 "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True" +110.95779 7642 +115.05418 2484 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.06031 13834 +120.97719 3115 +121.06478 8601 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +125.01537 7569 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03091 192499 "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +128.06203 24238 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02795 61862 +130.06529 3159 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +132.02443 10838 "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" +133.04472 14805 "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F" +134.04019 4536 "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" +135.06249 2560 "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F" +139.05418 9493 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +151.02405 19048 +153.0034 5664 +159.06036 14681 "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F" +163.00754 103177 "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01076 6876 +165.00456 64242 +166.00794 3034 +167.0016 11619 +167.0553 7972 +169.03462 11413 +169.06453 11784 "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True" +170.05249 25181 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +171.06046 10416 "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F" +172.06799 2355 +177.05739 9944 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" +178.07767 2926 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.04915 16319 "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O" +181.06474 3814 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +186.04733 4016 "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False" +187.05502 6255 "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True" +198.07117 17756 "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2" +199.05527 155880 "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +200.0585 19907 +206.06003 234217 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03232 29200 "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06331 36186 +209.01152 2624 +210.99075 4236 "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3" +211.06047 4170 +215.05022 16705 "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" +216.05827 4818 "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" +224.05057 6614 "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3" +225.04286 2917 "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2" +226.04178 39322 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.02212 35676 "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3" +227.03966 30702 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" +228.02115 7105 +228.03928 6125 +229.0015 2603 +267.99799 3124 "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO" +268.97839 5515 "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO" +283.03049 5800 "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl" + +NAME: cis-Cyfluthrin_isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2787.2 +PRECURSORMZ: 431.08688 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-CVAIRZPRSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 89 +71.08554 5063 "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True" +74.01513 2124 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +76.03078 3487 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03859 18424 "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +80.91579 1602 +81.92351 1652 +83.08554 3725 "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.0934 2952 "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" +85.10123 7668 "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True" +86.9859 2126 +87.04417 1379 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +89.03864 3124 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05429 45029 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06206 9763 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +103.05426 3072 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06214 2947 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +108.96072 4580 "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +110.95758 2118 +111.11694 2527 "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15" +116.0621 1543 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.01865 2833 +117.06992 6488 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +121.06479 5745 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.11684 3375 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +127.03093 2731 "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +127.14804 1357 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" +130.03131 2195 "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO" +131.08556 3803 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.02457 7497 "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" +133.01355 6658 +134.03998 2315 "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" +137.00851 1382 +139.05426 5191 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +147.06558 2892 "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO" +147.11685 1742 "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15" +150.04443 1386 +152.06223 3001 "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN" +154.0777 3245 "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN" +159.06029 9955 +163.00755 53522 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +165.00459 5013 +165.06984 1787 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07327 2836 +170.05261 6118 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +171.95178 1675 +172.06805 1854 +177.05737 6502 "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3" +178.0778 1583 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08537 3084 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +181.06454 3396 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" +183.08037 2770 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" +186.04735 4300 "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False" +191.00098 3315 +192.98027 2439 +194.99582 2261 +196.97519 4601 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" +197.97458 1456 "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO" +206.06004 135483 "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.03236 33009 "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06332 12799 +208.03149 2114 "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN" +209.01161 8003 +209.08153 1624 +210.99095 1813 "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3" +216.05847 2887 "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" +223.06377 2988 "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +226.04187 19959 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +227.03975 18340 "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO" +228.02124 6616 "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO" +228.03891 3488 +229.00153 3673 +230.98062 4905 +239.09496 3860 +265.02002 2442 "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2" +281.05118 5993 +282.05121 1573 +285.00973 4035 "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO" +300.06073 3752 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" +301.05826 4161 "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO" +327.03558 2535 "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True" +341.01788 4116 "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO" +344.97607 4369 "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3" +357.06616 1962 "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3" +360.02817 2440 "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2" +399.00568 1941 "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3" +400.98483 2213 +429.08865 2862 +431.08688 3223 +549.16266 1672 + +NAME: trans-Cyfluthrin_Isomer2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2793.6 +PRECURSORMZ: 429.08887 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H18Cl2FNO3 +INCHIKEY: QQODLKZGRKWIFG-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 104 +73.04681 4230 "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F" +74.01512 2702 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +77.0386 9757 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.05425 4635 "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True" +79.92564 2475 +81.0136 1427 "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F" +81.0699 3656 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +81.92364 2914 +83.08554 4804 "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.09336 1250 "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False" +88.95087 1897 +95.08555 4577 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +101.0598 1166 "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True" +103.05432 2216 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.0621 3046 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06994 3258 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07779 3674 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" +107.04917 2407 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.09348 1135 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" +108.96075 2983 "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True" +115.05428 3333 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +118.07777 4231 +121.06486 1193 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.11674 1263 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +125.0153 2381 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +127.03092 51873 "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True" +127.14815 1571 "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19" +128.06201 10304 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.02791 28291 +132.02441 2842 "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True" +133.01335 7614 +134.04018 1644 "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True" +138.98791 1538 +141.16376 1115 +146.07256 1334 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" +149.04483 6455 +149.13246 1564 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +151.02409 10695 +152.06183 2463 "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN" +153.00333 4110 +153.0697 3536 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" +154.07764 1095 "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN" +159.11673 2863 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15" +163.00755 28547 "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True" +164.01092 2317 +165.00456 21174 +165.06981 3165 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07317 1825 +167.00177 4485 +169.03462 7641 +170.05254 11559 "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N" +171.01373 1288 "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F" +171.11664 1269 "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15" +178.07754 2074 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.04921 4811 "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O" +179.96388 1240 "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO" +187.05524 4136 "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True" +191.00102 3073 +192.00015 1085 "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16" +192.98019 3817 +193.04991 4191 +194.09624 2201 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" +196.97527 1658 "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3" +198.07138 9306 "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2" +199.05522 40328 "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True" +200.05827 10267 +202.07812 1159 "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False" +206.06003 107486 "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True" +207.0323 22767 "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False" +207.06334 11800 +209.01161 6119 +210.01073 1101 "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN" +210.99097 3578 "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3" +212.05951 3131 +213.05737 1864 +215.05012 8532 "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True" +216.05846 2685 "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False" +223.06366 4015 "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False" +226.04182 17924 "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN" +228.03877 2990 +230.98067 1226 +237.07901 1501 "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O" +254.96245 1080 "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO" +265.0199 3829 "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2" +266.99908 2739 "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl" +267.06885 1627 "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False" +283.0304 4748 "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl" +284.02933 3279 +285.00964 2307 "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO" +295.10342 2742 +300.06079 2839 "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO" +301.05817 5982 "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO" +325.9866 2206 "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3" +341.01749 2464 "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO" +345.97592 2995 "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3" +355.06976 1468 "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2" +358.06632 2074 +361.02591 3136 "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2" +369.12228 1597 +387.00247 1557 "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3" +415.03635 1417 "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3" +415.10678 2093 +429.08887 2799 +475.07336 1286 + +NAME: 1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2796.5 +PRECURSORMZ: 389.813293457031 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H2Cl6O2 +INCHIKEY: WCYYQNSQJHPVMG-UHFFFAOYSA-N +INCHI: +SMILES: C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks:90 +74.01478 89668 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +83.97583 57215 +84.04407 61287 +85.0069 79148 "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H" +85.10082 81874 +86.9629 93002 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" +87.02263 90924 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +94.96787 72117 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.97564 50491 +96.98356 189841 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +98.98054 57441 +107.97566 67217 +108.98353 103672 "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +110.96266 102282 "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO" +112.97836 130142 "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO" +117.93658 138533 +119.93368 118942 +129.93658 105192 +130.94437 230812 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.94292 369573 +132.94136 141949 +141.93649 252542 +143.93344 192080 +152.90523 78503 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3" +154.90216 90233 +158.93932 91899 "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True" +159.93765 106213 +162.42618 93510 +163.42454 158684 +164.4232 100238 +164.90524 118019 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" +166.90224 130731 +176.90517 54183 "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True" +178.90213 59835 "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4" +180.8997 64014 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O" +182.897 58406 "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O" +191.95181 212255 +193.90781 366167 +193.94888 148605 +194.90631 426773 +195.40808 55591 +195.90485 368299 +196.90337 143223 +207.03134 98706 +226.92047 142530 "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3" +227.90945 72832 +228.91762 133160 +254.91538 134552 "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O" +256.91248 145751 +261.88931 927194 +262.8923 100961 +263.88635 1183622 +264.88962 127304 +265.88342 555330 +266.88648 64829 +267.88052 119257 +289.88437 80500 +291.8812 99904 +296.85803 159636 "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5" +298.85492 257882 +300.85217 154769 "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O" +317.87851 104957 +319.87567 133844 +321.8912 72690 +324.8526 1262208 "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O" +325.85599 153923 +326.84967 2054361 +327.85297 237626 +328.84668 1287025 "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2" +329.85025 155594 +330.84366 418624 +332.84097 62282 +352.84738 398300 +353.85516 72636 +354.84448 631215 +355.85208 124021 +356.84149 422482 "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6" +357.84967 84097 +358.83838 136644 +387.81625 2650596 "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False" +388.81967 342415 +389.81326 5015280 +390.81659 636734 +391.81024 4034112 +392.81351 528415 +393.80704 1693016 +394.81049 227318 +395.80405 390456 +396.80746 50570 +397.80087 52807 + +NAME: 1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2956.7 +PRECURSORMZ: 425.771240234375 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12HCl7O2 +INCHIKEY: WCLNVRQZUKYVAI-UHFFFAOYSA-N +INCHI: +SMILES: C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks:112 +70.07742 55811 +83.97584 124375 +84.09301 63580 +85.1008 44180 +86.96284 89725 "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO" +94.96786 112366 "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl" +95.97572 124441 +96.99341 54076 +107.97562 255652 +109.97269 74748 +110.96266 76834 "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO" +112.95611 46242 +117.93664 177057 +118.9445 93770 "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2" +119.9336 120800 +120.94147 64975 +129.9366 113390 +130.94429 136394 "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2" +131.43893 45910 +131.93356 81863 +132.94145 98595 +141.93649 326110 +142.94429 121606 "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True" +143.93353 207083 +144.94148 68912 +146.93893 50308 "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O" +147.92473 178266 +148.92325 361165 +149.92183 178166 +150.92041 57772 +152.90524 99486 "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3" +154.90221 105846 +155.97501 73447 +164.90527 102741 "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3" +166.90224 99132 +175.91954 62617 +176.91806 187085 +177.91649 78704 +178.90205 89972 +178.96372 100207 +179.40636 83250 +180.40497 172769 +180.89972 91042 "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O" +181.4035 141674 +182.40202 65541 +182.89693 55144 +189.87094 43454 +192.97932 44894 +207.03137 179836 +210.88806 211692 +211.88673 511796 +212.38829 61729 +212.88522 451317 +213.38704 59068 +213.88376 292831 +214.8824 81431 +225.91263 283898 +227.90978 255517 +229.90692 83931 +260.88162 139351 "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4" +261.87067 47021 +262.87857 158807 +264.87558 90913 "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O" +288.87625 138480 "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O" +290.87338 178437 +292.8703 87079 "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2" +295.85001 696813 +296.85355 75529 +297.84705 1126608 +298.85007 133044 +299.84409 755166 +300.84735 68388 +301.84116 234051 +323.84454 63969 +325.84186 123180 +326.8501 77797 +327.8392 77567 +330.81897 134742 "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6" +332.81604 222983 +334.81317 195193 "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O" +336.80984 78154 +351.84003 90448 +353.83649 162852 +355.8342 106276 +358.81348 924261 "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O" +359.8169 111888 +360.81058 1761950 +361.81375 198494 +362.80759 1409802 "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2" +363.81067 159081 +364.80456 630755 +365.80817 68402 +366.80151 139753 +386.80829 208596 +387.81595 107118 +388.80539 412518 +389.81335 180327 +390.80246 338341 "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7" +391.80994 151320 +392.79974 152128 +393.80707 67545 +421.77728 1936122 "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False" +422.78058 252312 +423.77426 4311631 +424.77759 568034 +425.77124 4126381 +426.77435 534219 +427.76782 2193466 +428.77124 284870 +429.7648 701857 +430.76816 99014 +431.76166 130159 + +NAME: Estragole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1202.2 +PRECURSORMZ: 148.08815 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H12O +INCHIKEY: ZFMSMUAANRJZFM-UHFFFAOYSA-N +INCHI: +SMILES: COC1=CC=C(C=C1)CC=C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 29 +74.01513 433532 "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False" +76.03078 483924 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.0386 8365457 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04646 4692553 "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False" +79.04168 3352284 +89.03861 2459164 "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True" +90.04645 560604 "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False" +91.05427 18015294 "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True" +92.05762 1599755 +102.04646 1172900 "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False" +103.05427 6749555 "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" +104.06206 1355521 "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" +105.06993 9782420 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" +106.07327 970145 +107.04917 615623 "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05426 16783564 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06207 5539473 "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False" +117.06987 19592694 "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True" +118.07322 2317303 +119.08556 2206892 "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True" +121.06479 12931898 "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True" +122.06815 995290 +131.04919 2400102 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +132.05699 1659959 "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" +133.06482 5294918 "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True" +134.06818 536167 +147.08041 34163156 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" +148.08815 30406186 "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False" +149.09154 3059958 + +NAME: Benzyl benzoate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1776.6 +PRECURSORMZ: 212.08305 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O2 +INCHIKEY: SESFRYSPDFLNCH-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 20 +77.03856 10000285 "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04195 938126 +79.04164 2090052 +89.03857 2938165 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04644 1635453 "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" +91.05422 16525084 "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.05756 922203 +95.04915 419370 "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +105.03348 32539244 "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True" +106.0368 2441540 +107.04908 758367 "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +152.06194 609541 +165.06976 1762550 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.07762 724468 "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10" +167.08539 6933510 "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11" +168.08878 1500957 +193.06464 407508 "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O" +194.07245 13609259 "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O" +195.07578 1930031 +212.08305 2081700 "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False" + +NAME: Benzyl cinnamate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2110.2 +PRECURSORMZ: 238.0988 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H14O2 +INCHIKEY: NGHOLYJTSCBCGC-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 36 +74.0151 147036 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02296 167708 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +76.03078 297841 "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False" +77.03857 2943062 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +78.04642 562842 "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False" +79.04166 827043 +89.03859 983624 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.04647 350018 "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False" +91.05424 10131678 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.05758 839010 +95.04915 431995 "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +102.04642 1041195 "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False" +103.05421 6881438 "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True" +104.06203 1560308 "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False" +105.0335 515675 "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O" +107.04915 170712 "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05421 4029798 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06204 904284 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +131.04913 9143830 "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True" +132.05247 997663 +147.04399 743450 "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True" +160.05183 169554 "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False" +165.06979 356040 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +178.07758 2609704 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" +179.08543 931411 "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11" +180.08878 119307 +191.0854 1697811 "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11" +192.09318 11527729 +193.09659 1621159 +193.10103 6871272 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.10431 950942 +203.08542 140059 "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11" +219.08034 688993 "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O" +220.08832 759191 +221.09137 139322 +238.0988 312402 "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False" + +NAME: Benzyl salicylate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1882.4 +PRECURSORMZ: 228.07799 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H12O3 +INCHIKEY: ZCTQGTTXIYCGGC-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 8 +77.03857 431016 "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True" +79.04166 501621 +89.03862 913237 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05424 42685428 "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True" +92.0575 3918150 +121.02838 991416 "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True" +210.06744 947880 "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False" +228.07799 1116280 "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False" + +NAME: Camphor +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1156.5 +PRECURSORMZ: 152.11949 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H16O +INCHIKEY: DSSYKIVIOFKYAU-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C2CCC1(C(=O)C2)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 21 +77.0386 1926555 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.03387 466982 +79.04166 5408103 +80.06204 3028398 "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False" +81.06988 15651765 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07323 1458468 +83.08552 1332498 "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True" +91.05426 3096632 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05765 318273 +93.06992 9042472 "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.07329 766166 +95.08552 31268822 "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True" +96.08886 2387253 +105.06988 323777 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.08556 350302 "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True" +108.09333 14261850 "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False" +109.10117 6993814 "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True" +110.10899 1180636 +137.09607 1382040 "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True" +152.11949 2934847 "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False" +153.12285 328381 + +NAME: Eucalyptol +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1037.8 +PRECURSORMZ: 154.13515 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H18O +INCHIKEY: WEEGYLXZBRQIMU-UHFFFAOYSA-N +INCHI: +SMILES: CC1(C2CCC(O1)(CC2)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 33 +70.07324 365567 +71.04917 1280764 "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O" +77.03862 1679679 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.04168 5654658 +80.04501 735426 +81.0699 8028437 "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07326 383786 +83.08554 1555164 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +84.09339 3649017 "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12" +91.05428 2422047 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.06207 452486 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06993 14282294 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.07328 1776853 +95.08556 2588909 "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True" +96.09336 2115295 "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False" +97.06484 181761 "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True" +105.06992 293375 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07774 213256 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" +107.08556 1504362 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +108.09336 4438212 "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12" +109.09676 621510 +110.07263 259139 "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False" +111.08046 5753359 "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True" +112.08381 354631 +121.10119 1493782 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +125.09611 4671456 "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True" +126.09946 437970 +136.1247 1488295 +137.12805 154333 +139.11172 11739227 "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True" +140.11508 1226432 +154.13515 1779026 "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True" +155.13838 186376 + +NAME: Coumarin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1446.8 +PRECURSORMZ: 146.03621 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H6O2 +INCHIKEY: ZYGHJZDHTFUPRJ-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C2C(=C1)C=CC(=O)O2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 10 +74.01514 418610 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False" +86.01514 465083 "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2" +89.0386 15246661 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True" +90.04643 10795154 "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False" +91.0498 770538 +92.0257 437894 "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False" +118.04131 31307230 "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False" +119.04467 2651082 +146.03621 18322200 "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False" +147.03954 1831139 + +NAME: Limonene +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1032.9 +PRECURSORMZ: 136.1247 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H16 +INCHIKEY: XMGQYMWWDOXHJM-UHFFFAOYSA-N +INCHI: +SMILES: CC1=CCC(CC1)C(=C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 24 +77.03864 8246790 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.03393 1764476 +79.0417 18816324 +80.04501 3673388 +81.06992 2135769 "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.04918 311014 +89.03862 295801 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.0543 17995308 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True" +92.06211 10077935 "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False" +93.06995 25567012 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True" +94.07774 13565374 "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False" +95.08557 3666852 "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True" +97.06487 2255899 +103.0543 713222 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06997 3084284 "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True" +106.07778 541803 "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False" +107.08558 5924092 "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True" +108.09338 1115256 "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False" +111.0805 678866 +115.05427 507842 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.08559 537875 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +121.10121 6260196 "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True" +122.10454 589702 +136.1247 710005 "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False" + +NAME: Isomethyl-alpha-ionone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1479.9 +PRECURSORMZ: 206.1664 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: JRJBVWJSTHECJK-LUAWRHEFSA-N +INCHI: +SMILES: CC1=CCCC(C1/C=C(/C)\C(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 32 +77.03857 3850046 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.03384 729946 +79.05421 8470674 "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True" +81.06988 868735 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.05421 19043572 "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True" +92.05756 1536483 +93.06989 3205402 "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True" +95.04913 1839285 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +103.0542 810065 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06989 8443182 "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True" +106.0777 2014082 "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False" +107.08549 30161004 "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True" +108.08884 2350779 +109.06477 2749734 "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True" +115.05418 1704676 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06982 1817285 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.0855 1911833 "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True" +121.10114 1447780 "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True" +122.07256 721029 "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False" +123.08036 8940262 "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True" +131.08553 618276 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.10115 785071 "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True" +134.10899 906243 "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False" +135.08035 59527064 "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True" +136.08371 4431570 +145.10101 598275 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +149.09598 2037649 "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True" +150.10378 11015068 +151.10713 1217273 +163.14796 1078953 "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True" +191.14285 5548008 "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True" +206.1664 989715 "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False" + +NAME: delta-Iraldeine +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1500.3 +PRECURSORMZ: 205.15871 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: NSSHGPBKKVJJMM-PKNBQFBNSA-N +INCHI: +SMILES: CC1=C(C(CCC1)(C)C)/C=C(\C)/C(=O)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 31 +77.03864 123835 "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True" +79.04169 106416 +91.0543 364610 "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True" +93.06995 126107 "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True" +95.08556 143747 "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True" +105.06995 286002 "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True" +107.08557 148811 "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True" +109.06485 99709 "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True" +115.05428 93536 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06991 80321 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +119.08557 115312 "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True" +121.06481 173327 "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True" +123.08044 176860 "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True" +128.0495 42038 +131.0856 89075 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.10123 77309 "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True" +135.08048 193165 "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True" +136.08829 172110 "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False" +137.09613 46582 "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True" +145.10117 50225 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +147.11678 44906 "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True" +149.09608 272842 "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True" +150.10384 53626 +161.0961 207088 "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True" +163.11172 109517 "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True" +173.1324 66078 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +175.11171 119212 "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True" +176.11955 472533 "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False" +177.12292 67456 +191.14296 4151788 "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True" +192.14627 540478 + +NAME: Safrole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1296 +PRECURSORMZ: 162.06741 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H10O2 +INCHIKEY: ZMQAAUBTXCXRIC-UHFFFAOYSA-N +INCHI: +SMILES: C=CCC1=CC2=C(C=C1)OCO2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 28 +74.01514 526102 "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02299 308879 "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True" +76.0308 989723 "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.0386 9158841 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04645 8154514 "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False" +89.0386 903145 "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True" +91.05428 2724468 "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True" +92.05759 409742 +95.04919 934322 "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +102.04645 2343094 "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False" +103.05426 14206886 "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True" +104.06206 14034967 "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False" +105.06993 3057557 "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True" +106.04137 358306 "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False" +115.05426 1486698 "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True" +116.06204 295222 "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False" +117.06986 283841 "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True" +119.04919 735005 "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True" +122.06817 322976 +131.04918 20943296 "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True" +132.05696 11329593 "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False" +133.06035 1845920 +134.03615 433967 "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False" +135.04404 9596707 "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True" +136.04739 664289 +161.05968 9970785 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" +162.06741 28190808 "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False" +163.07077 3067274 + +NAME: Cashmeran +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1493.7 +PRECURSORMZ: 206.16634 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H22O +INCHIKEY: MIZGSAALSYARKU-UHFFFAOYSA-N +INCHI: +SMILES: CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 65 +70.07769 170150 "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False" +77.03856 1814540 "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True" +78.04641 413217 "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False" +79.05422 2463108 "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True" +80.05756 249871 +81.06988 663347 "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +83.08551 238097 "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True" +84.09337 225824 "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False" +85.10115 161900 "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True" +91.05421 7705850 "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True" +92.06203 1968605 "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False" +93.06989 2507284 "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True" +94.04132 326314 "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.04913 199492 "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08551 937654 "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True" +103.05418 669563 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06202 179308 "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False" +105.06986 3613553 "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True" +106.0732 378333 +107.08548 6483648 "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True" +108.08884 651942 +109.10114 393313 "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True" +115.05418 1158181 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06197 294714 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06979 1187358 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07759 164341 +119.08548 3174180 "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True" +120.08889 528152 +121.06472 409900 "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True" +121.10109 6190964 "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True" +122.10445 722073 +123.11676 721114 "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True" +128.06195 428537 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.06979 475669 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08548 1541663 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +132.08893 221793 +133.1011 2382331 "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True" +134.1044 390642 +135.08037 4377674 "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True" +136.0881 605487 "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False" +143.08545 340766 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +145.10106 1379968 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" +146.10443 204896 +147.08032 610711 "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True" +147.11671 1546571 "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True" +148.12001 258105 +149.09595 2865356 "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True" +150.09921 564037 +158.10886 369370 "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14" +159.11668 452141 "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15" +161.09596 778786 "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True" +163.11159 11112222 "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True" +164.11935 2366166 +165.06966 168622 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +173.13232 3378604 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +174.13567 474777 +175.11157 288224 "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True" +176.11932 621004 "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False" +177.12717 1444692 "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True" +178.13046 248007 +188.15579 251143 "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20" +191.14282 15899966 "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True" +192.14613 2258648 +206.16634 8855552 "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False" +207.16969 1397502 + +NAME: Celestolide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1696.1 +PRECURSORMZ: 244.181 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H24O +INCHIKEY: IKTHMQYJOWTSJO-UHFFFAOYSA-N +INCHI: +SMILES: CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 42 +77.03825 487857 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +89.0382 408829 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +92.04346 2593039 +93.05132 721312 +105.06944 463424 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.0537 2575111 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.06147 573321 "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8" +117.06932 422612 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" +127.05358 424168 "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7" +128.06143 4033858 "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False" +129.06923 2929392 "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True" +130.0771 715921 +131.08493 4207516 "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True" +132.08827 369849 +139.05356 404717 "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7" +141.06921 2785824 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" +142.07701 941978 +143.08485 1608290 "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True" +145.10048 1209648 "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True" +152.06128 963460 +153.06911 1078484 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +154.07686 546139 +155.08473 1824512 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" +156.09254 1000989 +157.10036 733773 +159.11603 558837 +165.06906 672748 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" +169.10028 444928 "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13" +171.11597 1266821 "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True" +173.09522 14969032 +174.09854 1937450 +183.07951 456970 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" +185.09515 1292289 +186.09839 403025 +187.14717 1664976 +188.1185 500689 +201.12636 703110 +229.15759 32605792 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True" +230.16087 5736290 +231.16425 465113 +244.181 14749756 "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False" +245.1843 2726308 + +NAME: Phantolide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1737.4 +PRECURSORMZ: 244.18102 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H24O +INCHIKEY: VDBHOHJWUDKDRW-UHFFFAOYSA-N +INCHI: +SMILES: CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 40 +77.03824 493780 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +85.1008 485174 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +105.06943 427565 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +115.05372 2553329 "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7" +116.05708 461186 +117.06934 467016 "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9" +128.06145 3449773 "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False" +129.06924 2017716 "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True" +130.07712 442873 +131.08496 2028725 "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True" +141.0692 4002902 "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9" +142.07703 2241288 +143.08487 1778939 "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11" +145.10046 4907542 "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13" +146.10382 537103 +152.06128 1044922 +153.06911 1659380 "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9" +154.0769 746722 +155.08473 2249678 "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11" +156.09254 2443185 +157.10037 1574717 +159.11601 942428 +165.06908 507713 "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9" +169.10034 646589 "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13" +170.10811 1173260 +171.11592 2856790 +172.11928 467540 +173.09523 2638499 "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True" +183.07959 466453 "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O" +185.13156 2708116 "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True" +186.13939 1443984 +187.14716 7484051 +188.1505 1086975 +199.1107 577317 +213.12642 599437 "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True" +229.15759 41551280 "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True" +230.16087 7240607 +231.16425 575325 +244.18102 5408562 "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False" +245.18433 1000284 + +NAME: Iprovalicarb isomer 2 +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2205.1 +PRECURSORMZ: 320.98029 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H28N2O3 +INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N +INCHI: +SMILES: CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 32 +72.08071 11868869 "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" +77.03853 1384129 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04637 624744 "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +91.0542 11784661 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05756 1162426 +93.06988 2126123 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" +98.05999 22769174 "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True" +99.06335 1399915 +102.04639 635115 "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False" +103.05418 957635 "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True" +104.062 932450 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False" +105.06986 634005 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True" +114.12772 1442795 "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N" +115.05423 4802169 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +115.08656 682317 "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True" +116.07054 51045976 "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True" +117.06978 12261972 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.065 4640996 +119.08544 27047296 "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True" +120.08067 7064958 "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True" +133.0885 693784 "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False" +134.09628 52546120 "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True" +135.09959 5411112 +143.08145 1350994 "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True" +144.06541 815234 "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True" +146.05992 2377373 "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" +158.11748 5129462 "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" +159.12079 704241 +160.07556 715896 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" +174.09129 1568845 "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" +202.12248 1563146 "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True" +217.14607 609247 + +NAME: Propham +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1428.8 +PRECURSORMZ: 179.09396 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13NO2 +INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)OC(=O)NC1=CC=CC=C1 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +77.03853 3191042 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +91.04164 3699709 "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +92.04947 7294446 "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" +93.05727 74019688 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +94.06057 5254457 +103.05417 871798 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +118.06502 1548241 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" +119.03653 2632696 +120.08067 20807214 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" +121.08402 1775723 +137.04703 45162664 +138.05034 3788916 +179.09396 20385250 "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False" +180.09726 2280362 + +NAME: Propoxur +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1588.6 +PRECURSORMZ: 166.07762 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO3 +INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)OC1=CC=CC=C1OC(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 7 +81.03347 8632450 "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O" +82.04128 6604554 +109.0285 3433710 "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True" +110.03617 159188736 "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False" +111.03939 10433191 +137.02325 2063426 "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True" +152.08307 18518418 "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False" + +NAME: Pyraclostrobin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2964.2 +PRECURSORMZ: 387.39896 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H18ClN3O4 +INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N +INCHI: +SMILES: COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 16 +75.02292 1941698 "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03854 4987618 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04639 2294508 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +104.04942 8688712 "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True" +110.99956 2409817 "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +132.0443 121840808 "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True" +133.04761 10962368 +139.00566 4016833 "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True" +141.0027 1310691 +164.0705 29023748 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True" +165.07382 2566806 +179.01315 2678780 "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False" +193.01633 1553056 "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True" +194.02409 2333844 "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False" +283.06314 3281990 "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True" +325.06119 2427058 "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False" + +NAME: Thiobencarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1957 +PRECURSORMZ: 257.06329 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16ClNOS +INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N +INCHI: +SMILES: CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 27 +72.04432 73205752 "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" +73.04769 3413076 +75.0229 1266409 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03851 1672189 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +89.03851 19931046 "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04636 3807648 "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False" +98.9996 5474148 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +100.0756 123469712 "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True" +100.99657 1714767 +101.07893 6874236 +118.03201 6661496 "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True" +119.03987 3721500 +121.01055 2928270 "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True" +125.01517 52294492 "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True" +126.01849 3946427 +127.01216 16472240 +128.01553 1312243 +128.10683 1240688 "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO" +132.04765 10170105 "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True" +154.97153 2821956 "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS" +156.98723 2067905 "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True" +224.08353 10110482 "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO" +225.08673 1490780 +226.08052 3106454 +257.06329 16551845 "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False" +258.0669 2108335 +259.06039 5927956 + +NAME: Isoprocarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1511.8 +PRECURSORMZ: 162.06744 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2 +INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)C1=CC=CC=C1OC(=O)NC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 14 +77.03852 9143531 "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +91.05419 24827492 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.062 4600860 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06985 17958384 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.0732 1529453 +103.05416 8619170 "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +105.06984 1514840 "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +107.04909 3656625 "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05416 2657342 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +119.04918 1839874 "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True" +121.06469 151073376 "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True" +122.06792 12611880 +136.08818 39089756 "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False" +137.09149 3776690 + +NAME: Linuron +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1954.1 +PRECURSORMZ: 248.0112 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10Cl2N2O2 +INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 138 +67.05417 189052 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +69.06981 1240120 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07766 472556 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.08546 867766 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +71.97602 54988 +72.98389 290716 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +73.02837 56834 "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2" +74.01502 207832 "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2" +75.02289 209830 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.0385 66458 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04636 66653 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05416 71431 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +81.06984 147216 "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +82.07763 224874 "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10" +82.94488 105125 "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2" +83.08545 1032009 "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11" +83.97602 78155 +84.09332 495011 +84.94197 156830 +85.02834 156884 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" +85.1011 1634558 +85.97913 61350 "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN" +86.03617 62897 "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2" +86.10443 188860 +86.98087 39777 +87.01026 102690 +87.04398 112733 "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2" +88.0181 218420 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" +89.03851 431111 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.03379 463111 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" +92.06197 30446 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06986 83654 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +95.04907 33709 "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\C(=C\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True" +95.08546 276620 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +95.97601 35391 +96.98391 518511 "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl" +97.10112 505605 +97.97918 64038 "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN" +98.03616 172516 +98.10895 87779 +98.98093 337883 +99.04396 342515 "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2" +99.11674 167453 +99.97617 44418 +100.99657 51879 +101.07896 221400 +104.06193 63731 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06981 36720 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.94486 142348 "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2" +108.05691 78288 "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O" +108.98388 528696 "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.10111 97604 +109.97909 109826 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" +110.10892 120370 +110.98087 181604 +111.04388 40591 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +111.11673 567806 +111.97617 36877 +112.12454 133143 +113.13232 189833 +114.13578 35052 +121.06468 62875 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.11668 48574 +123.99477 1637774 "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" +124.12463 100262 +125.00257 2042900 "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" +125.05957 46273 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" +125.13237 220033 +125.99178 708136 +126.06738 163630 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" +127.01214 665113 +127.14799 228601 +128.04922 34146 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +128.06187 72299 +129.0697 91141 +132.9605 1732847 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" +133.01334 765757 +133.06468 34283 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" +133.96379 91411 +134.9575 1076363 +135.08025 48109 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +135.96094 42345 +136.95456 132100 +137.02319 45013 +138.99435 31935 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" +139.07532 39313 "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2" +139.148 30899 +141.01446 56617 +141.06972 42165 +144.96045 81236 "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True" +145.06467 72377 +146.95749 45674 +147.08028 40447 +151.07526 78408 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2" +152.99748 82484 "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False" +153.06972 81551 +158.96364 510054 "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False" +159.97142 2886702 "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" +160.9792 930459 "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False" +161.96841 1782710 +162.97624 397446 +163.07523 48965 +163.1481 49726 +163.96542 353824 +172.96663 364088 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" +173.95067 69137 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" +174.96368 176685 +182.02394 219299 +183.01305 29099 +186.95848 1299606 +187.96631 313718 "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" +188.95548 857536 +189.96332 186926 +190.95245 137352 +191.9604 47830 +195.08029 44992 +197.09592 34790 +198.95735 92614 +199.99004 68767 +200.10416 41752 +201.94553 67186 "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2" +202.95348 33251 +209.08081 61783 +221.08427 44558 +223.03563 36818 +239.00398 30737 +248.0112 2075778 "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False" +249.01437 81828 +250.00818 1307328 +251.0116 74515 +252.00517 181091 +252.98311 32483 +258.0669 57263 +282.05035 44010 +283.048 46646 +301.01404 30635 +305.02228 45764 +447.34622 81413 + +NAME: Metobromuron +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1843.9 +PRECURSORMZ: 257.99976 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11BrN2O2 +INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=O)NC1=CC=C(C=C1)Br)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 57 +69.06982 79294 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07767 70474 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.08547 67846 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +74.01505 127625 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.0229 397199 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +76.03071 324682 "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +81.06985 62803 "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +85.10112 274891 +88.01812 73402 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" +90.03382 1740254 "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" +91.04161 4286118 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +92.06197 486809 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06985 63603 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04128 80858 "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +97.10116 81181 +104.06197 69168 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +115.05416 62621 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.93333 568369 "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br" +118.07758 54780 +118.9313 597649 +119.03649 267143 +120.05692 55021 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +141.01453 54888 +142.949 1321804 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" +143.95229 77689 +144.94694 1331059 +145.95021 64352 +147.08029 182728 +148.06293 247504 +154.94893 381076 "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True" +156.94696 395936 +168.95209 1030472 +169.95987 5315114 "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True" +170.95 1887914 +171.95775 5272697 +172.96568 835619 +182.95514 466989 "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2" +183.97568 89754 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN" +184.95309 459024 +185.09596 63130 +185.97357 66438 +196.94698 2048888 +197.04176 67757 +197.95477 626413 "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True" +198.0499 67957 +198.94492 2122378 +199.95273 628910 +205.12239 53628 +208.97055 62176 "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2" +209.97867 148722 +210.96874 63647 +211.97658 172472 +227.97127 58107 +257.99976 4258880 "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False" +259.00308 400973 +259.99765 4177426 +261.00098 416740 + +NAME: Monolinuron +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1705.3 +PRECURSORMZ: 214.05022 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11ClN2O2 +INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=O)NC1=CC=C(C=C1)Cl)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 56 +72.98392 1035007 "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl" +74.01505 319609 "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False" +75.02291 1404798 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03853 210505 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04639 238004 "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +84.09333 236042 +85.02834 211390 "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2" +85.10113 185716 +86.10447 117583 +88.01814 125884 "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N" +89.03851 216801 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +90.03381 3218316 "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True" +91.05419 882804 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05753 333877 +98.03618 128731 +98.99955 5853586 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" +99.11677 275919 +100.00285 437425 +100.99663 1904012 +105.06986 525917 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.04129 307629 "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O" +110.99953 579574 "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +112.99657 293482 +117.06979 236643 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.07758 192884 +119.08548 622656 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" +120.05692 214442 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" +121.0647 522914 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +123.9948 113051 "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN" +125.00259 2180260 "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False" +126.01041 9824004 "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True" +127.01817 2145518 "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False" +128.00742 3227433 +128.06189 130867 +129.01514 530830 +131.04906 328051 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" +139.0056 513746 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" +141.01454 149823 +146.07253 306212 +148.08371 477787 +152.99745 2812478 +154.00523 986662 "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True" +154.99452 877413 +156.00223 293103 +161.09598 216120 +166.02911 175700 +166.08978 210617 "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2" +175.07523 149037 +191.10644 357922 +214.05022 6243574 "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False" +215.05338 622235 +216.04733 1995569 +217.05081 186795 +219.13779 556278 +232.21826 191915 +234.16132 103293 + +NAME: Pirimicarb +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1829.6 +PRECURSORMZ: 238.1422 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H18N4O2 +INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 20 +69.05725 3213044 "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False" +69.06982 3115614 "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True" +72.04431 21660028 "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True" +83.02392 2352151 "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O" +96.04431 6457074 "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True" +109.07597 6503936 "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True" +110.05997 8320439 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" +123.05514 7939756 "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True" +124.0756 2217595 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" +125.07084 2386296 "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True" +137.07085 11306251 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O" +138.07864 9143825 +150.10249 2854735 "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +152.08171 4916438 "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True" +165.08975 2687388 "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False" +166.09738 194250800 "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10057 19252846 +193.0845 5387972 +238.1422 29782884 "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False" +239.14543 3816677 + +NAME: Benalaxyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2388.6 +PRECURSORMZ: 325.16748 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H23NO3 +INCHIKEY: CJPQIRJHIZUAQP-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 33 +77.0386 4873046 "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +79.05426 6871117 "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +91.05426 53594916 "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +92.05759 4553482 +103.05426 2745110 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06994 7109329 "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +117.05731 13558197 "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False" +118.0651 8048281 "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +120.08077 2906964 "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True" +121.10119 7816492 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +132.08078 14732305 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08859 6282428 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +146.09651 11727684 "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" +147.10436 8219070 "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False" +148.11203 242091696 "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" +149.11537 26461248 +162.12775 5650417 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" +174.09148 12331762 "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True" +176.10707 61905332 "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True" +177.11034 7250766 +202.08633 12635361 "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True" +204.10211 29720764 "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True" +205.10539 3782631 +206.11768 51674160 "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True" +207.12549 27718816 "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False" +208.12889 3976375 +234.11256 24516968 "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True" +235.11583 3156373 +239.13057 2606493 +266.15402 25079834 "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True" +267.15729 5023788 +293.14099 8124682 +325.16748 2926786 "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False" + +NAME: Benzoximate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1925.6 +PRECURSORMZ: 344.98682 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H18ClNO5 +INCHIKEY: BZMIHNKNQJJVRO-UHFFFAOYSA-N +INCHI: +SMILES: CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 35 +75.0229 105276 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +77.03854 115672 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +112.97878 243911 "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO" +115.03894 86385 "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3" +125.98657 190933 +126.06742 185089 "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2" +126.98189 107607 "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4" +127.98357 108224 +140.97365 843914 "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2" +142.00543 145901 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO" +142.97075 359197 "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl" +143.00711 114246 +143.08543 133841 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +149.02327 106995 "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3" +154.00532 92075 "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO" +154.98924 199219 "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True" +155.06024 224072 "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl" +155.99707 227109 "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False" +156.98637 84265 "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl" +169.00502 198272 "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2" +170.00023 296423 "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2" +179.00096 473982 "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5" +183.99214 2800772 "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O" +184.99551 323424 +185.98914 841734 +194.99594 192031 +196.98486 184802 "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4" +197.02367 117201 "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False" +197.99528 174846 "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3" +199.01553 8251376 "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True" +200.01884 840337 +201.01256 2591049 "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO" +202.01592 292766 +213.01862 160831 "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False" +291.12601 97188 "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5" + +NAME: Boscalid +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2830.2 +PRECURSORMZ: 342.03207 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12Cl2N2O +INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N +INCHI: +SMILES: C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 46 +76.01814 10582415 "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True" +84.98389 1935522 "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl" +87.02291 1737018 "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3" +94.02873 7383369 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" +95.08548 1824911 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +111.11678 1579215 +111.99476 41749140 "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True" +112.99812 5925957 +113.99184 16379348 +114.04636 1426646 +115.05416 1645781 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +130.00532 1967671 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO" +138.04636 2105353 +139.05418 12504047 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" +139.98964 132083136 "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True" +140.04935 7393068 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +140.99293 8896231 +141.98671 40299688 +142.99008 1800805 +150.04628 1338520 +152.06192 1795807 +164.04933 1773901 "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N" +166.06508 15334133 "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True" +167.07283 19326010 +168.07613 2184450 +201.03388 4933660 "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False" +202.0417 3153368 "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True" +203.03085 2278382 +204.03365 14039655 "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N" +205.0369 1603450 +206.03064 4100392 +230.03665 10106663 "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True" +231.03989 1716098 +232.03372 2693833 +271.08636 2378171 "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True" +305.04742 1524045 "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O" +307.06305 18464352 "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True" +308.06641 3455549 +309.06009 5247268 +325.02911 5033886 "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2" +327.02606 2646276 +342.03207 60513996 "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False" +343.03546 12110831 +344.02899 39416760 +345.03244 6461329 +346.02585 4806558 + +NAME: Butafenacil +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2741.7 +PRECURSORMZ: 474.08041 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H18ClF3N2O6 +INCHIKEY: JEDYYFXHPAIBGR-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 12 +82.02869 5575546 "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True" +123.99475 22355568 "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True" +125.99178 7112878 "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N" +179.98451 107604368 "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True" +180.98781 9480369 +181.98148 34751428 "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2" +182.98496 3204502 +196.98735 4067410 "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False" +331.00891 290431168 "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True" +332.0123 40438952 +333.00571 93260048 +334.00922 12213344 + +NAME: Myclobutanil +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2197.7 +PRECURSORMZ: 288.11359 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17ClN4 +INCHIKEY: HZJKXKUJVSEEFU-UHFFFAOYSA-N +INCHI: +SMILES: CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 70 +67.05419 896719 "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7" +75.02291 1496786 "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03853 1199480 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +82.03995 7425222 "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True" +83.04775 2551516 +89.03854 1458188 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +99.02285 666513 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +101.03854 1466477 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" +102.04636 3579008 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05416 706009 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +113.03848 679938 "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5" +114.03379 2628585 "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N" +115.05418 4653828 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06197 1639095 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +117.06979 896293 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +122.99952 2473776 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.0152 17011812 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +126.01853 1658755 +127.01221 6991392 +128.04938 10842621 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" +129.06972 4488846 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07759 670450 +136.00742 1260442 +137.0152 10490652 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.01851 1556720 +139.01221 3999783 +140.04936 2353825 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +141.05716 1052932 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" +141.06975 1604814 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" +142.07767 1093221 +143.08548 4351266 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" +144.09331 3838116 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12" +149.01529 1210166 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" +150.01045 32701960 "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True" +151.03084 5259864 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" +152.03859 30460868 +153.04193 3772260 +154.03566 6962086 +155.06024 1359284 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" +163.01825 8436625 +164.026 9636127 "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True" +165.01537 3981659 +165.02953 1337405 +166.02313 3174668 +167.07288 728301 +170.09631 1366988 "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True" +171.10411 3145556 +176.03871 3654913 +177.03401 1250622 +178.04178 3141150 "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" +179.02441 64768152 +179.06207 19659202 "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True" +180.0277 7309216 +181.02135 21176028 +181.05907 6404916 +182.02467 2366087 +182.06247 814643 +184.11198 2804486 "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True" +191.04959 689840 +192.03215 852731 "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True" +206.07307 7049906 "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True" +207.07628 809241 +208.06995 2040189 +218.04797 708456 "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True" +219.08092 2120840 +220.08389 665818 +245.05876 13485711 "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True" +246.06206 1734494 +247.05577 4295750 +288.11359 1245660 "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False" + +NAME: Oxadixyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2295.7 +PRECURSORMZ: 278.12595 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18N2O4 +INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 53 +69.06982 351653 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +77.03852 4395674 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +78.04638 1645440 "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6" +79.05419 2422068 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +89.03854 1823832 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04642 1289737 "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05418 14251144 "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +92.0575 2244859 +93.06982 1761888 "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True" +102.04633 1016028 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05415 4273132 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.062 1304268 "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False" +105.06986 10250152 "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True" +106.07317 2086755 +111.04408 445252 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" +115.05416 1310980 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +117.06985 3663466 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.0651 7673890 "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True" +120.05232 11488664 +128.06192 483083 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.0697 681267 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.06508 2327286 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" +131.07288 4059158 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" +132.08066 32581854 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" +133.08403 5657732 +134.09628 2352150 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" +135.08022 392767 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +145.07588 2189940 "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True" +146.05986 1978777 "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True" +147.06786 936646 "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False" +148.07556 600683 "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True" +159.09158 750467 "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True" +160.07562 474930 "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True" +161.10715 505403 "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True" +162.05467 443254 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2" +163.09906 9484442 "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False" +164.10254 2538291 +165.06981 371812 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" +166.06506 332760 "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3" +167.07286 821481 "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3" +168.08078 660283 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" +180.08075 414341 "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +181.08859 1479163 "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3" +182.07265 1471012 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" +184.07555 357407 "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO" +192.10182 375980 "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True" +206.10471 492709 +209.01163 349743 +210.06743 354992 "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2" +211.07071 2587974 "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4" +228.09721 797010 +233.09195 6278266 "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True" +278.12595 393616 "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False" + +NAME: Picoxystrobin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2105.4 +PRECURSORMZ: 367.1023 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H16F3NO4 +INCHIKEY: IBSNKSODLGJUMQ-SDNWHVSQSA-N +INCHI: +SMILES: COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 61 +75.02293 2328129 "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +76.03074 1954791 "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False" +77.03854 8824547 "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04638 1738751 "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +89.03854 6480594 "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True" +90.04641 3818367 "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False" +91.05421 10647436 "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True" +93.02094 1731268 +102.04636 15287196 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05417 35887928 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.05753 4204220 +105.06986 1991948 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +114.04632 2434117 +115.05418 42630112 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.05752 7919551 +117.06979 30539000 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.0412 9786528 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" +119.0491 3110811 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +126.0149 2903567 "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True" +127.02271 3746808 "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False" +128.06195 5983250 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" +129.03339 18719600 "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O" +130.04129 8340270 "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False" +131.04907 26983126 "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True" +132.05238 3784774 +133.06468 2632403 "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True" +135.02893 2636268 +143.04915 2207225 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" +144.02556 2735227 "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True" +145.06473 159753008 "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" +146.06805 21593294 +146.07242 40491364 "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False" +147.02885 3221252 "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False" +147.07585 5120249 +147.08023 8429315 "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True" +157.02832 9271239 "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2" +158.03619 2903189 "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False" +161.05965 10743549 "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True" +172.0518 20046408 +173.05965 37334512 "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True" +174.063 5367039 +177.09091 3116538 "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True" +189.05454 24535516 "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True" +190.05778 3239694 +204.07812 28421564 "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False" +205.08597 7240550 "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True" +234.05487 5081226 "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2" +247.06032 2987748 "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3" +248.06845 2100836 +256.05676 4694080 "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO" +266.08096 2706251 "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True" +275.05502 8534991 "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False" +276.06357 5683552 +292.05771 3766784 "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True" +303.05005 65795372 "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False" +304.05344 10952092 +306.07373 1680585 "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True" +316.07794 1735931 "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True" +320.0527 3215687 "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True" +335.07614 78578832 +336.07941 13873252 + +NAME: Piperonyl butoxide +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2431.9 +PRECURSORMZ: 338.20828 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H30O5 +INCHIKEY: FIPWRIJSWJWJAI-UHFFFAOYSA-N +INCHI: +SMILES: CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 37 +77.0385 8634896 "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5" +79.05417 4426060 "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7" +89.05964 11234726 "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True" +91.05417 25703498 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +93.06982 3703829 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +103.05413 8160772 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +105.06981 4193728 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +107.04906 6274033 "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +115.05411 6119153 "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True" +117.06977 20361802 "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True" +118.07756 34006672 +119.08542 42684624 "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True" +120.08876 4007436 +129.06972 5998646 "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True" +131.04904 38356528 "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True" +132.05238 4272917 +133.06465 4619666 "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True" +135.04388 18947700 "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True" +135.08026 4536418 "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True" +136.05176 4704696 "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False" +145.0647 29094114 "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True" +146.07248 32331390 "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False" +147.08028 37996860 "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True" +148.05167 8523160 "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False" +149.05957 69723600 "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True" +150.0629 6700390 +161.05957 43727944 "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True" +162.06734 8726489 "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False" +163.03882 10274819 "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True" +164.08301 3430856 "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False" +165.09085 3876032 "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True" +175.07539 27978174 "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True" +176.08305 328996704 "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False" +177.09068 92861648 "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True" +178.09392 10456736 +191.07005 7864348 "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True" +193.0858 17605496 "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True" + +NAME: Terbumeton +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1721 +PRECURSORMZ: 225.15813 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +INCHI: +SMILES: CCNC1=NC(=NC(=N1)OC)NC(C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 49 +68.02425 3241046 "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" +69.00823 3203208 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O" +69.06978 3909390 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07763 1072539 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.06027 1689189 "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True" +71.08543 2489219 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +82.03989 1400733 "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3" +83.06025 5056684 "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" +84.04431 3992539 "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO" +85.07592 3659791 "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +85.10107 4592372 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +86.03476 1565340 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" +94.00348 864633 "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O" +96.05549 3999113 "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True" +97.07593 2157009 "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True" +97.1011 2550219 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +97.55536 4262068 +98.03468 2477155 "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True" +100.05038 5870352 "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" +111.05381 10995317 "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O" +112.05038 6452725 "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True" +115.08643 2005076 "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True" +125.04565 1571803 "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True" +126.05344 3163076 +126.06599 13275853 "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True" +127.06927 1662572 +128.08162 3016184 "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True" +136.08676 3432391 "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O" +138.07719 985622 "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True" +139.08504 2703774 "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False" +140.05649 5166549 "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True" +141.06429 13562389 +142.07219 1312876 "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True" +153.07689 2262792 "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True" +154.07208 45041368 "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True" +155.07546 3578896 +167.09265 1983993 "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True" +168.08786 16019429 "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True" +169.09558 80798384 +170.09889 9169392 +178.10844 885857 "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True" +182.1035 1734943 "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True" +183.11128 841088 +193.1082 2034351 "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O" +194.1035 1309275 "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True" +208.1191 2368034 "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O" +210.13466 83269656 "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True" +211.13805 9524882 +225.15813 7356352 "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False" + +NAME: Rotenone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 3213.7 +PRECURSORMZ: 394.1413 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C23H22O6 +INCHIKEY: JUVIOZPCNVVQFO-HBGVWJBISA-N +INCHI: +SMILES: CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 75 +77.03855 333858 "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +80.06201 174363 "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8" +81.06986 689261 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +91.0542 248058 "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True" +93.06988 428032 "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True" +94.0777 521220 "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10" +95.08548 2166568 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.10114 635685 "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13" +98.10448 225622 +102.04626 138233 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +103.05417 446411 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06198 159439 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06984 240809 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07767 250151 "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10" +107.08549 394453 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" +109.10116 430757 "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13" +110.10895 398608 +112.12008 208757 +113.13238 356689 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" +115.05415 232492 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +121.1011 760739 "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13" +123.11671 484163 "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15" +126.13575 211181 +129.06972 135363 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +131.08545 516042 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" +133.10109 244375 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" +134.03607 163965 "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False" +135.11671 153371 "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\C=C\C=C1\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True" +136.12456 468881 +137.1324 185111 "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17" +138.1402 500997 +147.06545 575314 "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4" +147.11674 486678 "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True" +149.05959 557450 "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True" +149.13243 1054182 "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17" +151.14806 319378 "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19" +161.05957 402959 "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True" +161.1324 333876 "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17" +163.14803 135078 "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19" +169.10126 135197 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" +173.13254 136599 "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17" +175.03886 133182 "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True" +175.14809 319855 "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19" +176.04684 141719 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False" +177.05456 2532605 "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True" +179.17934 261839 "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23" +181.19492 267817 +184.08824 134300 +191.07013 7441212 "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True" +191.17928 492541 "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23" +192.07793 12469603 +193.08139 1272201 +207.21068 141538 +208.03099 189864 +209.01137 347181 "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6" +209.22642 201961 +210.23418 133566 +217.1951 134636 +225.04286 219970 "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6" +233.22633 181135 +235.24205 258281 +249.25755 153322 +259.24197 188776 +266.9989 167096 +267.99851 144434 +334.35998 139131 +341.01746 175825 +355.06952 158517 +371.36783 165968 +373.38281 207009 +394.1413 2272460 "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False" +395.1441 542636 +400.98468 216548 +454.45151 134526 +474.51309 205759 + +NAME: Enilconazole +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2158.3 +PRECURSORMZ: 296.04837 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H14Cl2N2O +INCHIKEY: PZBPKYOVPCNPJY-UHFFFAOYSA-N +INCHI: +SMILES: C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 57 +73.02836 73657 +75.0229 161867 "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3" +81.06986 395055 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +89.03851 143930 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.05418 138031 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +99.0229 150607 "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3" +99.04401 151683 +101.05967 70822 +102.04635 330642 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" +107.04907 84083 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +108.98389 120657 "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True" +109.06478 121521 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +110.99952 115449 "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True" +114.0675 83323 +115.05416 243185 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +116.06194 88022 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" +121.06469 142820 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.99949 107011 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" +125.01503 108832 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" +125.05963 121195 +129.04456 97108 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +129.06973 125514 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +135.08028 80772 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" +136.00735 190434 +137.00261 187307 "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO" +137.01515 435766 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" +138.9996 254822 +139.01216 205093 +140.04935 90315 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" +149.02325 151483 +158.97618 1442028 "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True" +159.9796 102208 +160.97324 879113 +161.97655 118529 +162.97024 178419 +168.06816 142765 "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2" +171.98398 752238 +172.95552 6895678 "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True" +173.95883 996626 +173.98106 456146 +174.95252 4388656 +175.95584 550967 +176.02592 214400 "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN" +176.94954 729650 +189.00444 83937 +203.0369 512942 "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True" +205.0527 458732 "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True" +207.04964 87725 +215.00235 3063703 "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True" +216.0058 271659 +216.9995 2029979 +218.00275 209716 +218.99651 393925 +225.09052 149396 +240.02145 234586 "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False" +242.01862 119773 "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO" +261.07886 181976 "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True" + + +NAME: Acibenzolar-S-methyl +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1900.6 +PRECURSORMZ: 189.06958 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H6N2OS2 +INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N +INCHI: +SMILES: CSC(=O)C1=C2C(=CC=C1)N=NS2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 35 +68.97928 1441748 "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS" +75.0229 643516 "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True" +77.03851 468733 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +80.97931 3020607 "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS" +81.98711 777270 +92.97931 665013 "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS" +94.99492 3446460 "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S" +104.97932 519192 "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True" +105.98711 770082 +106.9949 11428787 "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True" +108.00269 4021920 +108.99075 855865 +109.10111 489586 +110.01839 451700 +121.01053 1777947 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" +134.98975 13126589 "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True" +135.9976 7709681 +136.98555 1188804 +137.99333 451583 +138.9669 7238242 "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2" +139.97026 432759 +140.96266 636458 +147.08026 869596 +149.00546 1296694 "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True" +152.98254 11104459 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" +153.99037 2129880 +154.97833 1067059 +166.96188 7186869 "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True" +167.96518 649601 +168.95763 673209 +180.97748 35170308 "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True" +181.98511 18940586 +182.97327 4613394 +183.98112 1579728 +189.06958 567394 + +NAME: Bupirimate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2206.2 +PRECURSORMZ: 316.15631 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H24N4O3S +INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N +INCHI: +SMILES: CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 60 +68.02428 391335 "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True" +69.06982 665611 "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True" +71.08547 698228 "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True" +80.04942 477725 "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True" +81.04468 1185533 "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True" +82.06505 804018 "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True" +92.062 596825 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.06986 568595 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +96.04433 5990234 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" +108.01128 4199418 "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" +109.076 5564672 "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True" +110.07116 1559772 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" +120.05544 566286 "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O" +121.07592 609928 "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True" +122.07112 1603551 "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True" +123.09154 2136675 "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True" +125.06948 843331 "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O" +136.08684 673610 "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True" +137.08202 728046 +138.10248 7999061 "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" +139.07387 1734446 "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False" +139.10579 730236 +140.10689 1115850 "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" +141.0228 450097 "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S" +142.04329 723655 "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S" +148.08672 703084 "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True" +149.07094 476097 "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O" +150.10251 8626553 "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" +151.07399 729890 +151.1058 1906761 +152.08171 1150026 "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True" +153.02283 407374 "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S" +164.08185 5859460 "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True" +165.10226 5415672 "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True" +166.09743 16583645 "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True" +167.10075 2375227 +178.09741 1842205 "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True" +180.11302 1389729 "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True" +184.06511 444855 +192.11308 1191332 "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True" +192.14941 4699605 "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" +193.14471 28397720 "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4" +194.148 4174560 +203.04837 1124663 "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True" +206.12869 619707 "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O" +208.14435 38982920 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True" +209.14763 5889499 +210.15059 421282 +212.0963 996508 +213.10425 687338 "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O" +224.09631 707638 +228.04352 1122132 "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True" +230.05931 4356083 "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True" +273.10129 27072556 "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True" +274.10495 2763493 +275.09714 1297058 +301.13257 1464476 "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True" +316.15631 8799023 "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False" +317.15994 1180201 +318.15164 455789 + +NAME: Buprofezin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2197.8 +PRECURSORMZ: 305.15527 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H23N3OS +INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N +INCHI: +SMILES: CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 82 +69.00826 1355196 "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O" +69.06979 1294869 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +70.07765 655866 "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10" +71.99017 650607 "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True" +72.08067 485708 "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True" +75.01368 3842790 +77.03848 10972081 "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04633 1617477 "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05415 1252347 "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +83.06027 19009264 "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True" +84.04433 7308419 "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True" +85.07594 857691 "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True" +85.10109 863083 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +85.96941 2057480 "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True" +87.00107 815754 "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S" +89.02927 647408 +91.05416 4251626 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.062 717069 "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8" +93.05724 1367939 "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +94.06505 868213 "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True" +95.08544 439542 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +97.07595 1327317 "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True" +98.0838 658472 +98.09634 1650335 "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True" +100.02142 13444122 "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True" +101.02482 798038 +101.98814 2186888 +102.01726 680412 +102.99598 1982333 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS" +104.04937 21201032 "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True" +105.0572 38263748 "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False" +106.06498 27043344 "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True" +107.07278 4008059 "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False" +109.01055 645728 "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S" +111.05518 618006 "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True" +114.03712 547805 "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True" +115.03233 12451006 "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True" +116.0527 6254160 "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True" +117.06972 882516 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" +118.05237 1127110 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" +119.03644 13264936 +120.03978 1249149 +125.1072 3025172 "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True" +129.06966 952640 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" +130.07754 468043 +131.07619 8989051 +132.08072 2154241 +133.08839 1222442 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" +136.02141 1549116 "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True" +138.037 425733 "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True" +139.12282 2748517 "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True" +140.1306 4615958 +157.07927 6574844 "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True" +158.05064 1341797 +160.05037 1083310 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O" +161.09587 450188 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" +171.09488 17857656 "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True" +172.10262 19588170 "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False" +173.10608 2442936 +174.06598 559025 "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O" +174.09853 1518946 +175.08643 39715440 "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True" +176.08974 4391454 +185.11054 3581876 "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True" +189.10205 600066 "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True" +190.10986 6276612 "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False" +191.11319 695721 +192.03493 2503641 +193.04285 3629699 "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True" +193.10103 797642 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" +194.04613 411611 +216.11304 1343350 "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True" +218.12866 690327 "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True" +230.12862 1520914 +248.09746 5890144 +249.10548 10520900 "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True" +250.10876 1654261 +251.10147 500988 +263.10828 914593 +277.16052 1711819 +290.13165 473473 "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True" +305.15527 1771183 "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False" + +NAME: Carboxin +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2221 +PRECURSORMZ: 235.06619 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13NO2S +INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N +INCHI: +SMILES: CC1=C(SCCO1)C(=O)NC2=CC=CC=C2 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 20 +77.03858 2239056 "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +86.98994 21825602 "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" +87.99775 1982824 +88.98571 1033768 +91.05427 1041453 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.04949 1756900 "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" +93.05735 2717821 "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +115.05425 1569090 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" +132.04439 4252006 "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True" +142.00845 1473116 +143.01614 93770976 "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True" +144.01938 6343194 +145.01186 4541606 +175.06284 991771 "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False" +190.00829 1004105 +218.03969 13584838 +219.04314 1551567 +235.06619 40728060 "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False" +236.06963 5109536 +237.0619 2110238 + +NAME: Ethofumesate +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 1954.4 +PRECURSORMZ: 286.08679 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H18O5S +INCHIKEY: IRCMYGHHKLLGHV-UHFFFAOYSA-N +INCHI: +SMILES: CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 51 +71.08549 865761 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +77.03853 5498833 "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04637 1365246 "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +78.98478 842250 "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True" +79.05419 8883836 "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +80.05753 715402 +81.06986 2676462 "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True" +85.10114 903865 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +89.03854 916264 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" +91.0542 9292769 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" +92.05755 869818 +93.06988 864479 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" +94.04129 1084918 "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True" +95.08549 1106636 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" +103.05418 4161526 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" +104.06198 700341 "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8" +105.06984 18797736 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" +106.07318 1884048 +107.04907 2753994 "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True" +109.06477 3306380 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" +115.05416 9099168 "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True" +116.05748 1180992 +117.06976 839588 "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" +119.04909 2023699 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" +121.0647 1611190 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" +122.07252 2102409 "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O" +123.04393 3274576 "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2" +131.04909 642230 "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True" +133.0647 24673474 "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True" +134.07248 4586672 "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False" +135.08031 2949821 "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" +136.05182 666832 "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2" +137.05962 36075832 "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2" +138.06293 3112914 +143.04909 3782752 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" +147.04392 2326643 "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True" +149.05966 1580306 "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True" +150.06746 1115881 "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False" +161.0596 63782424 "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" +162.06293 8898819 +163.07518 10025008 "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True" +164.07861 1258435 +179.07016 24611972 "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True" +180.07346 2499862 +201.02148 1562419 "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True" +207.1015 58338612 "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True" +208.1048 7812916 +241.05273 3867648 "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True" +286.08679 18776166 "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False" +287.09027 2537814 +288.0824 1036230 + +NAME: Fenamidone +SCANNUMBER: -1 +RETENTIONTIME: -1 +RETENTIONINDEX: 2516.1 +PRECURSORMZ: 311.10815 +PRECURSORTYPE: [M]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H17N3OS +INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N +INCHI: +SMILES: CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3 +AUTHORS: Price et al., RECETOX, Masaryk University (CZ) +COLLISIONENERGY: 70eV +INSTRUMENT: Q Exactive GC Orbitrap GC-MS/MS +INSTRUMENTTYPE: GC-EI-Orbitrap +IONIZATION: EI+ +LICENSE: CC BY-NC +COMMENT: +Num Peaks: 48 +69.06982 2282108 "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9" +71.08547 6487670 "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11" +77.03851 17415344 "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True" +78.04636 4880671 "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False" +79.05417 1316675 "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True" +85.10111 8420531 "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13" +91.04161 18427032 "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False" +92.04941 7277821 "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True" +93.05727 3978164 "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False" +99.11674 2328901 "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15" +102.04636 1350028 "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False" +103.05415 17174370 "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True" +104.06195 9726849 "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False" +105.06982 8156076 "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True" +106.06507 1589715 "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True" +113.13237 1360232 "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17" +118.06498 7179476 "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True" +119.06025 1747935 "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True" +121.01054 6952288 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" +129.04457 2381139 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" +130.06502 2036222 "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True" +131.06024 1694144 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" +132.05687 5223785 +133.06467 1497173 "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True" +146.05989 1635793 "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True" +162.03708 6358848 "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True" +163.03226 2270290 "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S" +180.0806 5085106 "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True" +191.06355 1931709 "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True" +194.09631 2147028 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" +195.09154 2761186 +206.07457 32152276 "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True" +207.07802 3378894 +209.10724 7216709 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2" +210.11507 16279203 +211.11832 2385281 +223.08647 7150340 "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True" +237.10208 73182472 "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True" +238.10997 95774784 +239.11317 16036299 +240.11644 1359291 +253.06654 1780430 "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS" +268.09 129797872 "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True" +269.09351 20215544 +270.08588 6998940 +283.11356 8692036 +284.11704 1569478 +311.10815 1417036 "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test1_out.json Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "similarity_function": {"__Similarity__": "CosineGreedy", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": false, "references": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "57", "compound_name": "C001", "retention_time": 38.74, "retention_index": null, "peaks_json": [[138.9121, 10186226.0], [148.9337, 1008656.0], [175.0641, 26780143.0], [186.1095, 2675456.0], [196.8658, 21390430.0], [198.8647, 21688594.0], [200.8848, 7742528.0], [206.9034, 26130980.0], [216.9205, 32607700.0], [234.0134, 2550129.0], [254.8252, 23747536.0], [256.8215, 31377637.0], [258.8237, 15532799.0], [266.8652, 9805546.0], [268.8537, 3090354.0], [306.9914, 3169316.0], [312.7841, 10051801.0], [316.7777, 10734168.0], [322.8157, 6317648.0], [324.9549, 8619910.0], [334.849, 4178412.0], [342.8093, 3285552.0], 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0], [0.0, 0], [0.0, 0], [1.9721604555814565e-05, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.00039664571613187715, 1], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0], [0.0, 0]]]} \ No newline at end of file
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test2_out.json Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "similarity_function": {"__Similarity__": "CosineGreedy", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": false, "references": [{"scannumber": "1161", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H10NO3PS", "inchikey": "YASYVMFAVPKPKE-SECBINFHSA-N", "inchi": "", "smiles": "COP(=O)(N=C(O)C)SC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "num_peaks": "16", "compound_name": "Acephate", "retention_time": 1.232997, "precursor_mz": 184.0194, "collision_energy": "", "peaks_json": [[90.09368, 1128.0], [93.11512, 1241.0], [95.10279, 1118.0], [101.31465, 1152.0], [102.90688, 1322.0], [103.98039, 1201.0], [112.01607, 12289.0], [112.99994, 38027.0], [115.00399, 1634.0], [124.98121, 922.0], [128.97701, 9208.0], [132.57193, 1350.0], [135.84808, 1428.0], [142.99275, 16419.0], [147.94205, 1750.0], [173.5094, 2353.0]]}, {"scannumber": "2257", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H11NO2", "inchikey": "CVXBEEMKQHEXEN-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1cccc2)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"145.06491": "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Carbaryl", "retention_time": 5.259445, "precursor_mz": 202.0863, "collision_energy": "", "peaks_json": [[145.06491, 1326147.0]]}, {"scannumber": "1516", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H16NO5P", "inchikey": "VEENJGZXVHKXNB-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=O)(OC(=CC(=O)N(C)C)C)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"112.07591": "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "238.08437": "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Dicrotophos", "retention_time": 2.025499, "precursor_mz": 238.0844, "collision_energy": "", "peaks_json": [[112.074, 102027.0], [112.07591, 9070987.0], [127.01563, 3230337.0], [193.02605, 7897744.0], [238.08437, 2973124.0]]}, {"scannumber": "1865", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO3PS2", "inchikey": "MCWXGJITAZMZEV-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=S)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.0219": "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS", "156.95422": "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True", "170.97": "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True", "197.98123": "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True", "198.96501": "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2", "230.00722": "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Dimethoate", "retention_time": 2.866696, "precursor_mz": 230.0072, "collision_energy": "", "peaks_json": [[88.0219, 548446.0], [124.98233, 183861.0], [142.99275, 722053.0], [156.95422, 80792.0], [170.97, 1426256.0], [197.98123, 240915.0], [198.96501, 5415933.0], [230.00722, 497851.0]]}, {"scannumber": "3852", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H22NO4Cl", "inchikey": "QNBTYORWCCMPQP-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"114.05532": "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True", "125.01571": "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "155.0705": "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3", "165.05519": "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "215.0262": "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO", "223.07544": "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False", "227.02576": "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO", "229.04225": "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True", "235.07555": "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False", "238.09914": "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True", "243.02142": "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2", "257.03726": "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True", "266.0943": "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False", "273.06772": "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True", "301.06311": "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Dimethomorph", "retention_time": 7.060486, "precursor_mz": 388.1316, "collision_energy": "", "peaks_json": [[114.05532, 468862.0], [125.01571, 886745.0], [138.99484, 4138370.0], [155.0705, 425164.0], [165.05519, 15513399.0], [165.06543, 350695.0], [195.08057, 386226.0], [215.0262, 490061.0], [223.07544, 702025.0], [227.02576, 230514.0], [229.04225, 216308.0], [235.07555, 241142.0], [238.09914, 1323577.0], [242.04929, 2449236.0], [243.02142, 891584.0], [257.03726, 578874.0], [258.04443, 3232295.0], [266.0943, 358273.0], [270.04492, 608851.0], [273.06772, 3866006.0], [286.03912, 483547.0], [301.06311, 4060551.0]]}, {"scannumber": "1009", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C2H8NO2PS", "inchikey": "NNKVPIKMPCQWCG-ZCFIWIBFSA-N", "inchi": "", "smiles": "COP(=O)(SC)N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.98272": "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True", "127.99321": "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methamidophos", "retention_time": 1.153307, "precursor_mz": 142.0089, "collision_energy": "", "peaks_json": [[98.00042, 37721.0], [109.98272, 71172.0], [112.01607, 2867923.0], [127.99321, 75837.0]]}, {"scannumber": "1924", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H13O6P", "inchikey": "GEPDYQSQVLXLEU-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)C=C(OP(=O)(OC)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"99.04416": "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True", "193.02605": "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True", "225.05209": "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Mevinphos", "retention_time": 2.876307, "precursor_mz": 225.0525, "collision_energy": "", "peaks_json": [[99.04416, 295529.0], [127.01563, 1960973.0], [193.02605, 1150190.0], [225.05209, 101872.0]]}, {"scannumber": "1246", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C5H12NO4PS", "inchikey": "PZXOQEXFMJCDPG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(CSP(=O)(OC)OC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"104.01654": "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True", "124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "128.97701": "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Omethoate", "retention_time": 1.33423, "precursor_mz": 214.0303, "collision_energy": "", "peaks_json": [[104.01654, 86844.0], [124.98233, 194375.0], [127.01563, 4696021.0], [128.97701, 47970.0], [142.99275, 4310988.0]]}, {"scannumber": "5447", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H20O6P2S3", "inchikey": "WWJZWCUNLNYYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"124.98233": "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True", "127.01563": "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05467": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.95975": "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2", "142.99275": "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True", "154.99849": "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2", "157.00861": "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS", "171.02641": "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S", "183.02695": "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True", "187.02121": "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS", "199.02151": "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True", "201.03729": "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True", "211.03268": "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S", "215.01689": "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True", "217.03214": "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True", "218.98798": "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS", "219.02972": "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5", "230.99336": "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2", "233.00958": "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3", "247.02538": "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3", "262.99268": "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS", "278.98856": "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS", "293.00336": "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS", "294.96494": "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2", "296.99844": "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS", "311.01453": "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3", "313.01282": "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True", "341.00787": "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True", "357.03922": "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2"}, "num_peaks": "44", "compound_name": "Temephos", "retention_time": 7.736881, "precursor_mz": 466.9978, "collision_energy": "", "peaks_json": [[124.98233, 218400.0], [125.00596, 124192.0], [127.01563, 590561.0], [139.02167, 79978.0], [139.05467, 105470.0], [140.95975, 428071.0], [142.99275, 7482486.0], [154.99849, 619650.0], [157.00861, 365474.0], [171.02641, 502869.0], [172.03448, 151150.0], [183.02695, 176056.0], [184.03453, 206568.0], [187.02121, 240339.0], [199.02151, 245544.0], [200.02902, 385101.0], [201.03729, 198527.0], [211.03268, 88063.0], [215.01689, 538632.0], [217.03214, 259530.0], [218.98798, 87371.0], [219.02972, 94609.0], [230.99336, 108101.0], [232.03233, 244260.0], [233.00958, 88058.0], [247.02538, 224924.0], [248.03291, 127038.0], [261.98486, 132283.0], [262.99268, 185876.0], [264.00052, 186556.0], [278.98856, 208891.0], [293.00336, 81563.0], [293.99384, 84250.0], [294.96494, 87413.0], [296.99844, 481380.0], [298.0065, 151600.0], [311.01453, 119733.0], [313.01282, 181581.0], [327.99893, 299098.0], [341.00787, 2218540.0], [342.01566, 293721.0], [356.03104, 227870.0], [357.03922, 75786.0], [387.9765, 125383.0]]}, {"scannumber": "1625", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C4H8O4Cl3P", "inchikey": "NFACJZMKEDPNKN-VKHMYHEASA-N", "inchi": "", "smiles": "COP(=O)(C(C(Cl)(Cl)Cl)O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"97.00512": "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True", "112.99994": "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P", "127.01563": "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Trichlorfon", "retention_time": 2.242985, "precursor_mz": 256.9308, "collision_energy": "", "peaks_json": [[93.01007, 104589.0], [97.00512, 72293.0], [112.99994, 32292.0], [127.01563, 3150219.0]]}, {"scannumber": "2002", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H18NO4PS2", "inchikey": "LESVOLZBIFDZGS-ZETCQYMHSA-N", "inchi": "", "smiles": "CN=C(C(SCCSP(=O)(OC)OC)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"118.03215": "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True", "146.06366": "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True", "288.04907": "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Vamidothion", "retention_time": 2.914602, "precursor_mz": 288.0491, "collision_energy": "", "peaks_json": [[118.03215, 464396.0], [146.06366, 10321336.0], [288.04907, 1456244.0]]}, {"scannumber": "1209", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "YRRKLBAKDXSTNC-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(ON=CC(S(=O)(=O)C)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Aldicarb sulfone", "retention_time": 1.483623, "precursor_mz": 223.075, "collision_energy": "", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4766", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H30N2O5S", "inchikey": "FYZBOYWSHKHDMT-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03748": "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True", "102.00096": "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "111.08049": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "112.07591": "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True", "125.00558": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "143.04921": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "149.04198": "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S", "153.0369": "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS", "158.11797": "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05246": "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "22", "compound_name": "Benfuracarb", "retention_time": 7.163228, "precursor_mz": 411.1956, "collision_energy": "", "peaks_json": [[90.03748, 30498.0], [102.00096, 69259.0], [109.02874, 31641.0], [111.08049, 29319.0], [112.07591, 44046.0], [115.05431, 43630.0], [116.07085, 30236.0], [125.00558, 53990.0], [133.0649, 58728.0], [137.05998, 23811.0], [143.04921, 51685.0], [144.05734, 107852.0], [149.04198, 61180.0], [153.0369, 175741.0], [158.11797, 70456.0], [161.06012, 99721.0], [162.0676, 971826.0], [167.01654, 45521.0], [167.05246, 131346.0], [171.0114, 23364.0], [177.03709, 172641.0], [195.04765, 2265269.0]]}, {"scannumber": "1209", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N2O4S", "inchikey": "CTJBHIROCMPUKL-HOITVRGQSA-N", "inchi": "", "smiles": "CN=C(ON=C(C(S(=O)(=O)C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06018": "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True", "106.03234": "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS", "120.04782": "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS", "148.04301": "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True", "166.05334": "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True", "223.07454": "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Butoxycarboxim", "retention_time": 1.483623, "precursor_mz": 223.075, "collision_energy": "", "peaks_json": [[86.06018, 763151.0], [106.03234, 330646.0], [120.04782, 16624.0], [148.03964, 11931.0], [148.04301, 1170924.0], [166.05334, 738329.0], [208.9567, 12192.0], [223.06381, 99297.0], [223.07454, 90546.0]]}, {"scannumber": "4928", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H26N2O5S", "inchikey": "HAWJXYBZNNRMNO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02665": "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S", "90.03748": "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS", "91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04954": "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "97.01102": "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.02874": "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "111.0808": "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06246": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.07032": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06524": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.03665": "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True", "125.00596": "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS", "131.04935": "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False", "135.08093": "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True", "137.05998": "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True", "139.02167": "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS", "139.05775": "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S", "143.04967": "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O", "145.0649": "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07314": "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.04451": "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True", "149.00584": "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS", "149.04247": "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S", "149.06004": "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True", "153.00082": "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S", "153.0374": "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS", "161.06012": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True", "164.08348": "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True", "167.01654": "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S", "167.05304": "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS", "171.0114": "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S", "177.03709": "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS", "195.04765": "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S"}, "num_peaks": "49", "compound_name": "Furathiocarb", "retention_time": 7.19165, "precursor_mz": 383.1642, "collision_energy": "", "peaks_json": [[87.02665, 170322.0], [90.03748, 426298.0], [91.05442, 232061.0], [95.04954, 175219.0], [97.01102, 504855.0], [105.0702, 848188.0], [107.04936, 404555.0], [107.08593, 329012.0], [109.02874, 370826.0], [109.0651, 289619.0], [111.0808, 200502.0], [115.05464, 651489.0], [116.06246, 367386.0], [117.07032, 300497.0], [118.07793, 135317.0], [121.06524, 216247.0], [122.03665, 593314.0], [123.04434, 862460.0], [125.00596, 4842440.0], [131.04935, 572523.0], [133.0649, 1461373.0], [134.01871, 277355.0], [134.07285, 254631.0], [135.08093, 991426.0], [137.05998, 186090.0], [139.02167, 356706.0], [139.05775, 475631.0], [143.04967, 427124.0], [144.05734, 1163702.0], [145.0649, 273080.0], [146.07314, 822073.0], [147.04451, 460929.0], [147.08089, 234097.0], [149.00584, 154496.0], [149.04247, 1446405.0], [149.06004, 3536863.0], [153.00082, 192002.0], [153.0374, 1282857.0], [161.06012, 1492726.0], [162.0676, 9461931.0], [163.07562, 216378.0], [164.08348, 6924294.0], [165.09103, 228313.0], [167.01654, 354658.0], [167.05304, 10929155.0], [171.0114, 128914.0], [177.03709, 3978125.0], [180.02414, 213051.0], [195.04765, 11849349.0]]}, {"scannumber": "3333", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N3OS", "inchikey": "RRVIAQKBTUQODI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nc2c(s1)cccc2)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "109.01102": "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "124.02193": "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True", "163.03316": "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True", "165.04836": "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Methabenzthiazuron", "retention_time": 6.711947, "precursor_mz": 222.0702, "collision_energy": "", "peaks_json": [[92.0498, 456372.0], [109.01102, 367319.0], [123.01394, 375280.0], [124.02193, 2568680.0], [132.06825, 123566.0], [150.02492, 9399192.0], [163.03316, 152108.0], [165.04836, 9598566.0]]}, {"scannumber": "1984", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H16N4OS", "inchikey": "HBPDKDSFLXWOAE-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(N(c1nnc(s1)C(C)(C)C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.0219": "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True", "89.01719": "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True", "101.04233": "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True", "141.04826": "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True", "142.04346": "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True", "172.09081": "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Tebuthiuron", "retention_time": 4.241355, "precursor_mz": 229.1121, "collision_energy": "", "peaks_json": [[88.0219, 230604.0], [89.01719, 2030070.0], [101.04233, 435137.0], [116.0279, 20609154.0], [141.04826, 319289.0], [142.04346, 1851694.0], [156.05936, 1133851.0], [157.06721, 6762498.0], [172.09081, 12592908.0]]}, {"scannumber": "2185", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H8N4OS", "inchikey": "HFCYZXMHUIHAQI-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1cnns1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.0123": "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "127.99126": "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thidiazuron", "retention_time": 4.909884, "precursor_mz": 221.0497, "collision_energy": "", "peaks_json": [[92.04957, 154355.0], [94.0652, 188105.0], [95.04929, 172328.0], [102.0123, 2547264.0], [105.04477, 127605.0], [120.04464, 76344.0], [127.99126, 615346.0]]}, {"scannumber": "2307", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "HEZNVIYQEUHLNI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCSCc1ccccc1OC(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True", "120.08101": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "134.0966": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N"}, "num_peaks": "6", "compound_name": "Ethiofencarb", "retention_time": 5.074083, "precursor_mz": 226.09, "collision_energy": "", "peaks_json": [[95.04929, 42106.0], [105.04477, 32913.0], [107.04936, 243964.0], [120.08101, 4266.0], [134.0966, 5759.0], [147.93529, 2678.0]]}, {"scannumber": "2724", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2S", "inchikey": "YFBPRJGDJKVWAH-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)SC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"121.06488": "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "122.07284": "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False", "169.06853": "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True", "226.08951": "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Methiocarb", "retention_time": 6.352629, "precursor_mz": 226.0899, "collision_energy": "", "peaks_json": [[121.06488, 799606.0], [122.07284, 96691.0], [169.06853, 4882474.0], [226.08951, 145633.0]]}, {"scannumber": "1753", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO3", "inchikey": "DUEPRVBVGDRKAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "105.03379": "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Carbofuran", "retention_time": 4.14677, "precursor_mz": 222.1128, "collision_energy": "", "peaks_json": [[91.05442, 804154.0], [95.04929, 737907.0], [105.03379, 225770.0], [105.04506, 153330.0], [111.04436, 105844.0], [119.04944, 164758.0], [119.0857, 227890.0], [123.04434, 10121862.0], [137.05997, 448261.0], [147.08089, 104307.0]]}, {"scannumber": "4866", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N2O2Cl", "inchikey": "IVUXTESCPZUGJC-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.07315": "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.01042": "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "147.06796": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "154.06534": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07309": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "163.08679": "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "182.05989": "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True", "183.06813": "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False", "190.04181": "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "211.06313": "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False", "218.03699": "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True", "219.04449": "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False", "246.03224": "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True"}, "num_peaks": "34", "compound_name": "Chloroxuron", "retention_time": 6.824893, "precursor_mz": 291.09, "collision_energy": "", "peaks_json": [[94.04169, 27706.0], [98.99973, 58512.0], [106.06546, 243512.0], [118.06519, 562204.0], [119.07315, 45536.0], [120.081, 78773.0], [126.99488, 83528.0], [128.06239, 310868.0], [129.01042, 87060.0], [139.00583, 288886.0], [145.0649, 99810.0], [146.06033, 24021.0], [147.06796, 35662.0], [149.01559, 36207.0], [152.00261, 21619.0], [154.06534, 101982.0], [155.06065, 198243.0], [155.07309, 108829.0], [163.03091, 1196885.0], [163.08679, 138657.0], [164.09476, 19883.0], [168.05711, 61850.0], [173.50755, 33783.0], [175.03131, 42262.0], [182.05989, 34322.0], [183.06813, 160230.0], [190.04181, 279261.0], [191.02574, 49125.0], [211.06313, 28451.0], [218.03699, 1977628.0], [219.04449, 20961.0], [233.15379, 75598.0], [246.03224, 40845.0], [249.18484, 96150.0]]}, {"scannumber": "2586", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13N2OCl", "inchikey": "JXCGFZXSOMJFOA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)C)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "104.04956": "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False", "113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "133.05254": "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False", "140.02612": "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "168.02145": "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Chlortoluron", "retention_time": 5.193264, "precursor_mz": 213.0795, "collision_energy": "", "peaks_json": [[89.03883, 57032.0], [95.04929, 125786.0], [96.04461, 17062.0], [98.99973, 31149.0], [104.04956, 355337.0], [105.04477, 72262.0], [105.05748, 49060.0], [113.01541, 282031.0], [125.01533, 380427.0], [132.04463, 44913.0], [133.05254, 86668.0], [140.02612, 1662428.0], [153.02165, 91587.0], [168.02145, 83345.0]]}, {"scannumber": "2273", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H22N2O", "inchikey": "DQZCVNGCTZLGAQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=NC1CCCCCCC1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.07108": "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Cycluron", "retention_time": 5.00998, "precursor_mz": 199.1809, "collision_energy": "", "peaks_json": [[89.07108, 1303776.0], [111.11694, 18709.0], [147.92079, 14411.0], [147.93768, 15209.0]]}, {"scannumber": "3582", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H21NO4", "inchikey": "LNJNFVJKDJYTEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOc1cc(ccc1OCC)N=C(OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"152.07103": "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True", "180.06563": "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True", "180.10194": "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True", "198.0762": "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True", "208.09682": "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True", "226.10776": "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True", "268.15411": "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Diethofencarb", "retention_time": 6.124817, "precursor_mz": 268.1547, "collision_energy": "", "peaks_json": [[152.07103, 98482.0], [180.06563, 117586.0], [180.10194, 441784.0], [198.0762, 507187.0], [208.09682, 172166.0], [226.10776, 6612320.0], [268.15411, 115526.0]]}, {"scannumber": "5619", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9N2O2ClF2", "inchikey": "QQQYTWIFVNKMRW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "311.03952": "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Diflubenzuron", "retention_time": 6.959446, "precursor_mz": 311.0396, "collision_energy": "", "peaks_json": [[141.01498, 340685.0], [158.04167, 9035608.0], [311.03952, 2283440.0]]}, {"scannumber": "3192", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2OCl2", "inchikey": "XMTQQYYKAHVGBJ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "172.96721": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96654": "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Diuron", "retention_time": 5.711479, "precursor_mz": 233.0248, "collision_energy": "", "peaks_json": [[123.99487, 30141.0], [125.00295, 82231.0], [132.96072, 233186.0], [151.03258, 25890.0], [152.99777, 66942.0], [159.97182, 940217.0], [172.96721, 73012.0], [187.96654, 38425.0]]}, {"scannumber": "1320", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "SDKQRNRRDYRQKY-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C1OCCO1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True", "162.05486": "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Dioxacarb", "retention_time": 2.808769, "precursor_mz": 224.092, "collision_energy": "", "peaks_json": [[95.04929, 26554.0], [123.04434, 805609.0], [162.05486, 264649.0], [167.07042, 1519113.0], [208.95668, 21966.0], [224.12801, 18664.0]]}, {"scannumber": "1667", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H13NO4", "inchikey": "XEGGRYVFLWGFHI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(O2)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.02843": "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True", "167.07042": "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True", "224.092": "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Bendiocarb", "retention_time": 4.036841, "precursor_mz": 224.092, "collision_energy": "", "peaks_json": [[109.02843, 576717.0], [167.07042, 2075283.0], [224.092, 50305.0], [224.12801, 22894.0]]}, {"scannumber": "2735", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DIRFUJHNVNOBMY-VIFPVBQESA-N", "inchi": "", "smiles": "CCC(c1ccccc1OC(=NC)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Fenobucarb", "retention_time": 5.279047, "precursor_mz": 208.1339, "collision_energy": "", "peaks_json": [[95.04929, 2304002.0], [151.1118, 339052.0], [152.07103, 1283617.0], [208.13309, 261671.0], [208.15242, 67196.0]]}, {"scannumber": "7794", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H11N2O3ClF6", "inchikey": "RYLHNOVXKPXDIP-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"140.03102": "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True", "141.01498": "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O", "158.04167": "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True", "306.03055": "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Flufenoxuron", "retention_time": 7.258582, "precursor_mz": 489.044, "collision_energy": "", "peaks_json": [[140.03102, 198040.0], [141.01498, 8731300.0], [141.02489, 125031.0], [158.04167, 5469943.0], [306.03055, 226666.0], [326.76685, 460767.0], [328.76389, 301405.0], [407.68225, 401379.0], [409.68002, 103253.0]]}, {"scannumber": "1879", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N2OF3", "inchikey": "RZILCCPWPBTYDO-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1cccc(c1)C(F)(F)F)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"133.02617": "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3", "140.03056": "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True", "141.02579": "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "160.037": "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True", "163.0365": "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O", "168.02554": "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True", "173.03194": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "178.04784": "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO", "188.03226": "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True", "192.06305": "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO"}, "num_peaks": "14", "compound_name": "Fluometuron", "retention_time": 4.295248, "precursor_mz": 233.0903, "collision_energy": "", "peaks_json": [[133.02617, 72647.0], [140.03056, 412576.0], [141.02579, 30382.0], [145.02599, 1001995.0], [148.03093, 43335.0], [160.03375, 16242.0], [160.037, 1435798.0], [163.0365, 19807.0], [168.02554, 576288.0], [173.03194, 272722.0], [173.50755, 34131.0], [178.04784, 113811.0], [188.03226, 109696.0], [192.06305, 82452.0]]}, {"scannumber": "3521", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10N3OCl", "inchikey": "GPXLRLUVLMHHIK-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)Nc1ccnc(c1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.04498": "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "111.05567": "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O", "129.02182": "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True", "155.00107": "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O"}, "num_peaks": "6", "compound_name": "Forchlorfenuron", "retention_time": 6.068144, "precursor_mz": 248.0593, "collision_energy": "", "peaks_json": [[93.04498, 1144138.0], [94.06544, 222850.0], [111.05567, 15214406.0], [129.02182, 20609304.0], [137.03458, 1954463.0], [155.00107, 2962225.0]]}, {"scannumber": "1109", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H15NO4", "inchikey": "RHSUJRQZTQNSLL-JTQLQIEISA-N", "inchi": "", "smiles": "CN=C(Oc1cccc2c1OC(C2O)(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"135.08051": "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "163.07562": "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "181.08611": "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True", "207.06541": "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4", "220.09669": "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True", "238.10802": "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "3-Hydroxycarbofuran", "retention_time": 2.534817, "precursor_mz": 238.1075, "collision_energy": "", "peaks_json": [[135.08051, 61121.0], [163.07562, 1270756.0], [181.08611, 3459316.0], [207.06541, 67306.0], [208.95668, 38515.0], [220.09669, 446913.0], [238.10802, 398788.0]]}, {"scannumber": "7519", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O7ClF3", "inchikey": "VBCVPMMZEGZULK-NRFANRHFSA-N", "inchi": "", "smiles": "COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"104.04956": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "127.04175": "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.04463": "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "142.06526": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True", "150.0106": "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "160.05058": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "162.01057": "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True", "163.01862": "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False", "163.03091": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True", "165.03412": "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False", "167.0258": "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3", "174.99464": "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True", "177.01054": "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True", "177.03394": "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O", "179.02611": "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True", "180.02089": "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True", "182.03682": "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True", "189.02151": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "190.00526": "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True", "190.04744": "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6", "194.03688": "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True", "195.02061": "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True", "203.01863": "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False", "204.00897": "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False", "207.02065": "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True", "208.01628": "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True", "215.04312": "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5", "217.01668": "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O", "218.04218": "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True", "219.03232": "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O", "223.01553": "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True"}, "num_peaks": "38", "compound_name": "Indoxacarb", "retention_time": 7.23968, "precursor_mz": 528.0795, "collision_energy": "", "peaks_json": [[104.04956, 303700.0], [127.04175, 99545.0], [128.06201, 117126.0], [132.04463, 290691.0], [134.0237, 264912.0], [137.0152, 94534.0], [142.06526, 75186.0], [149.01559, 214826.0], [150.0106, 1405054.0], [155.06065, 232073.0], [160.05058, 254333.0], [162.01057, 1521152.0], [163.01862, 86648.0], [163.03091, 132653.0], [164.02652, 208730.0], [165.03412, 90438.0], [167.0258, 357529.0], [168.02145, 1690027.0], [174.99464, 101678.0], [177.01054, 92638.0], [177.03394, 231314.0], [179.02611, 358184.0], [180.02089, 413839.0], [182.03682, 119810.0], [189.02151, 643960.0], [190.00526, 1446936.0], [190.04744, 486518.0], [194.03688, 93119.0], [195.02061, 551503.0], [203.01863, 7362278.0], [204.00897, 308332.0], [207.02065, 269934.0], [208.01628, 221573.0], [215.04312, 81774.0], [217.01668, 489943.0], [218.04218, 536326.0], [219.03232, 457473.0], [223.01553, 87858.0]]}, {"scannumber": "3798", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True", "117.10262": "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True", "144.06569": "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True", "158.11795": "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "161.09248": "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True", "186.11298": "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3", "203.13902": "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True", "321.21719": "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Iprovalicarb", "retention_time": 6.291288, "precursor_mz": 321.218, "collision_energy": "", "peaks_json": [[116.07085, 2061421.0], [117.10262, 213026.0], [119.0857, 8088768.0], [144.06569, 976637.0], [158.11795, 349762.0], [161.09248, 110448.0], [186.11298, 1809182.0], [203.13902, 3619220.0], [321.21719, 658523.0]]}, {"scannumber": "2221", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O", "inchikey": "PUIYMUZLKQOUOZ-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(C)C)Nc1ccc(cc1)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.0621": "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06517": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.08563": "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06998": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "119.07315": "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.0966": "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O", "147.0919": "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2", "162.09142": "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Isoproturon", "retention_time": 4.953308, "precursor_mz": 207.1494, "collision_energy": "", "peaks_json": [[91.05442, 804905.0], [92.04957, 254047.0], [93.0575, 33128.0], [93.07003, 116103.0], [94.06519, 63492.0], [95.04929, 164116.0], [103.05439, 51947.0], [104.0621, 43995.0], [105.04477, 78368.0], [105.06991, 101627.0], [106.06517, 86652.0], [107.08415, 19657.0], [107.08563, 575392.0], [108.08108, 26529.0], [109.0651, 34575.0], [115.05431, 109513.0], [117.06998, 312366.0], [118.06519, 123299.0], [119.0606, 36796.0], [119.07315, 606574.0], [120.04464, 242145.0], [132.08089, 72884.0], [134.0966, 1730390.0], [137.09615, 58215.0], [147.0919, 129941.0], [162.09142, 42617.0], [165.10242, 74899.0]]}, {"scannumber": "3991", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N2O2Cl2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"123.99524": "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00295": "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.0187": "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.00574": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "153.02165": "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.97951": "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "165.02161": "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True", "167.0009": "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O", "173.98759": "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True", "181.0168": "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True", "216.99352": "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Linuron", "retention_time": 6.428301, "precursor_mz": 249.0202, "collision_energy": "", "peaks_json": [[123.99524, 160993.0], [125.00295, 934482.0], [126.01085, 53171.0], [127.0187, 34132.0], [132.96072, 2098030.0], [133.96875, 42332.0], [142.00574, 58394.0], [153.02165, 907640.0], [154.02942, 31975.0], [159.97182, 1453641.0], [160.97951, 1564652.0], [165.02161, 76894.0], [167.0009, 34764.0], [173.98759, 32777.0], [181.0168, 457538.0], [182.02429, 570846.0], [216.99352, 182540.0]]}, {"scannumber": "2948", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Br", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Br)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06014": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "142.94916": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "169.95995": "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True", "183.97557": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "226.98169": "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Metobromuron", "retention_time": 5.555997, "precursor_mz": 259.0081, "collision_energy": "", "peaks_json": [[90.03403, 60649.0], [91.04183, 2389714.0], [92.04957, 214805.0], [93.0575, 47461.0], [110.06014, 105724.0], [119.0606, 1438162.0], [120.06829, 52547.0], [131.06062, 84354.0], [142.94916, 1281698.0], [147.05553, 745419.0], [148.06332, 717928.0], [169.95995, 3654354.0], [170.96819, 2866842.0], [183.97557, 70285.0], [226.98169, 352678.0]]}, {"scannumber": "2345", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11N2O2Cl", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CON(C(=O)Nc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04183": "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "119.0606": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "131.06062": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "141.02174": "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2", "147.05553": "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True", "183.03224": "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Monolinuron", "retention_time": 5.086284, "precursor_mz": 215.0587, "collision_energy": "", "peaks_json": [[90.03403, 245033.0], [91.04183, 266487.0], [92.0498, 149734.0], [93.0575, 65470.0], [98.99973, 5081895.0], [100.00744, 171810.0], [119.0606, 1725493.0], [120.06829, 76212.0], [126.01085, 4292995.0], [127.01831, 4179362.0], [131.06062, 91755.0], [140.02657, 95768.0], [141.02174, 52283.0], [147.05553, 873918.0], [148.06332, 1071865.0], [183.03224, 448058.0]]}, {"scannumber": "6056", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "HJUFTIJOISQSKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.03963": "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True", "116.07085": "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True", "256.09756": "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True", "302.13986": "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Fenoxycarb", "retention_time": 7.007411, "precursor_mz": 302.1392, "collision_energy": "", "peaks_json": [[88.03963, 3398675.0], [116.07085, 7870537.0], [256.09756, 3714539.0], [302.13986, 4154405.0]]}, {"scannumber": "1173", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H12N2O", "inchikey": "XXOYNJXVWVNOOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Fenuron", "retention_time": 2.603287, "precursor_mz": 165.1026, "collision_energy": "", "peaks_json": [[90.94795, 13666.0], [92.04957, 465012.0], [93.0575, 10288.0], [95.0478, 10698.0], [95.04929, 620773.0], [104.96333, 7099.0], [105.04477, 391134.0], [120.04464, 89335.0]]}, {"scannumber": "2001", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04929": "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "137.09615": "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True", "152.07103": "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True", "194.11743": "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Isoprocarb", "retention_time": 4.552796, "precursor_mz": 194.1181, "collision_energy": "", "peaks_json": [[95.04929, 1741248.0], [137.09615, 1255669.0], [152.07103, 658146.0], [194.11743, 393850.0]]}, {"scannumber": "8910", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18N3O4Cl", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.06332": "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False", "164.07108": "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True", "194.08186": "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True", "296.05969": "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True", "324.05402": "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True", "356.08151": "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3", "388.10776": "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Pyraclostrobin", "retention_time": 7.421628, "precursor_mz": 388.107, "collision_energy": "", "peaks_json": [[162.0554, 983545.0], [163.06332, 1950324.0], [164.07108, 4818863.0], [194.08186, 23217608.0], [296.05423, 282175.0], [296.05969, 5986147.0], [324.05402, 1024635.0], [356.07611, 701579.0], [356.08151, 2958382.0], [357.08807, 317478.0], [388.10776, 6476718.0]]}, {"scannumber": "3358", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04506": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_1", "retention_time": 5.922128, "precursor_mz": 233.1652, "collision_energy": "", "peaks_json": [[92.0498, 933541.0], [93.0575, 170423.0], [94.06544, 14211722.0], [95.04929, 2073643.0], [97.10134, 599721.0], [105.04506, 1075144.0], [120.04464, 1602718.0], [137.07117, 1760320.0]]}, {"scannumber": "3451", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H20N2O", "inchikey": "JXVIIQLNUPXOII-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1CCCCC1NC(=Nc1ccccc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.04957": "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "105.04477": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Siduron_2", "retention_time": 6.048454, "precursor_mz": 233.1654, "collision_energy": "", "peaks_json": [[92.04957, 227079.0], [93.0575, 48287.0], [94.06519, 3308508.0], [95.04929, 491391.0], [97.10134, 147324.0], [105.04477, 331107.0], [120.04464, 414038.0], [137.07117, 494688.0]]}, {"scannumber": "6489", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16NOClS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(C(=O)SCc1ccc(cc1)Cl)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03883": "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Thiobencarb", "retention_time": 7.094566, "precursor_mz": 258.0717, "collision_energy": "", "peaks_json": [[89.03883, 1114558.0], [98.99973, 585236.0], [125.01533, 28327212.0]]}, {"scannumber": "5946", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H10N2O3ClF3", "inchikey": "XAIPTRIXGHTTNT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.01541": "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "129.01042": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.011": "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True", "138.99484": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "156.02116": "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Triflumuron", "retention_time": 6.978649, "precursor_mz": 359.0412, "collision_energy": "", "peaks_json": [[113.01541, 658622.0], [129.01042, 138249.0], [138.011, 140957.0], [138.99484, 9851099.0], [139.00452, 474854.0], [156.02116, 3353307.0], [178.04784, 200379.0]]}, {"scannumber": "3629", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(OC(=Nc1ccccc1)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05442": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04929": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "106.02882": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "109.02843": "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "124.03935": "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2", "134.0237": "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2"}, "num_peaks": "13", "compound_name": "Propham", "retention_time": 6.134321, "precursor_mz": 180.1022, "collision_energy": "", "peaks_json": [[91.05442, 8291.0], [93.0575, 2806.0], [95.04929, 8647.0], [96.04461, 67785.0], [97.02845, 206258.0], [105.0335, 4841.0], [105.04477, 6538.0], [106.02882, 185730.0], [109.02843, 2611.0], [117.0574, 2236.0], [124.03935, 187312.0], [134.0237, 14609.0], [152.0343, 3135.0]]}, {"scannumber": "1562", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccccc1OC(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True", "153.09126": "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True", "168.06589": "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True", "210.11256": "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Propoxur", "retention_time": 3.894733, "precursor_mz": 210.1129, "collision_energy": "", "peaks_json": [[93.03366, 11976.0], [111.04436, 1112660.0], [153.09126, 254920.0], [168.06589, 785437.0], [199.97662, 26875.0], [210.11256, 38244.0]]}, {"scannumber": "4942", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2OCl2", "inchikey": "CCGPUGMWYLICGL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"114.09161": "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO", "123.99487": "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00258": "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False", "127.01831": "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False", "132.96072": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "159.97182": "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "161.98734": "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True", "172.9666": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96652": "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Neburon", "retention_time": 6.834164, "precursor_mz": 275.0721, "collision_energy": "", "peaks_json": [[88.11217, 614563.0], [114.09161, 31817.0], [123.99487, 30163.0], [125.00258, 66386.0], [127.01831, 315476.0], [132.96072, 198326.0], [152.99777, 149347.0], [159.97182, 1502459.0], [161.98734, 127589.0], [172.9666, 45053.0], [173.50816, 20256.0], [187.96652, 106090.0]]}, {"scannumber": "1410", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "123.0557": "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "137.07117": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "139.08681": "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O", "150.10287": "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "166.09756": "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "168.11327": "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True", "180.11363": "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O", "182.12914": "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O", "195.16029": "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4"}, "num_peaks": "16", "compound_name": "Pirimicarb", "retention_time": 2.886323, "precursor_mz": 239.1508, "collision_energy": "", "peaks_json": [[85.07622, 1062158.0], [94.05271, 17085.0], [109.07641, 1234692.0], [123.0557, 18419.0], [124.06345, 155955.0], [137.07117, 726268.0], [138.0789, 659866.0], [139.08681, 37108.0], [150.10287, 446134.0], [152.08211, 433568.0], [166.09756, 38582.0], [167.10577, 250650.0], [168.11327, 14402.0], [180.11363, 53047.0], [182.12914, 1046026.0], [195.16029, 68565.0]]}, {"scannumber": "3089", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H17NO2", "inchikey": "DTAPQAJKAFRNJB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)cc(c1)C(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True", "151.1118": "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True", "208.13309": "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Promecarb", "retention_time": 5.65392, "precursor_mz": 208.1339, "collision_energy": "", "peaks_json": [[109.0651, 1911986.0], [151.1118, 3833728.0], [208.13309, 173991.0]]}, {"scannumber": "2984", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H17N5S", "inchikey": "RQVYBGPQFYCBGX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "113.08218": "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "140.09331": "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True", "144.05919": "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "184.06534": "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "228.12772": "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Ametryn", "retention_time": 4.38309, "precursor_mz": 228.1282, "collision_energy": "", "peaks_json": [[85.05116, 494786.0], [91.03273, 2410460.0], [96.05421, 57071.0], [96.05572, 4102907.0], [102.03746, 125646.0], [110.04619, 527391.0], [113.08218, 433234.0], [116.0279, 3479269.0], [138.07761, 1659836.0], [140.09331, 43027.0], [144.05919, 1428619.0], [158.04967, 1355067.0], [184.06534, 61690.0], [186.08095, 4152044.0], [228.12772, 94575.0]]}, {"scannumber": "7002", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H17N3O5", "inchikey": "WFDXOXNFNRHQEC-UHFFFAOYSA-N", "inchi": "", "smiles": "COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.04499": "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True", "129.04543": "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2", "130.0406": "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3", "133.05293": "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO", "134.06076": "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO", "141.04556": "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2", "143.06114": "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2", "145.02927": "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2", "145.0527": "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False", "155.06116": "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2", "156.04523": "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO", "169.04019": "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True", "172.03992": "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True", "177.05542": "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True", "182.0724": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "183.05617": "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True", "199.05089": "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True", "200.03506": "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True", "201.06636": "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True", "210.0668": "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O", "211.05078": "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2", "216.06657": "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True", "272.0834": "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O", "273.06769": "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2", "273.0907": "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2", "275.08304": "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2", "287.08322": "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2", "288.06744": "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3", "300.07855": "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2", "301.08551": "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False", "312.07855": "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2", "315.10245": "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3", "316.10916": "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True", "328.07382": "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3", "329.08087": "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False", "344.10461": "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True", "372.10004": "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4"}, "num_peaks": "46", "compound_name": "Azoxystrobin", "retention_time": 6.9269, "precursor_mz": 404.1249, "collision_energy": "", "peaks_json": [[120.04499, 298934.0], [129.04543, 475852.0], [130.0406, 263606.0], [133.05293, 386291.0], [134.06076, 1413032.0], [141.04556, 164042.0], [143.06114, 793237.0], [145.02927, 438571.0], [145.0527, 469026.0], [155.06116, 174099.0], [156.04523, 1265874.0], [169.04019, 657911.0], [170.04799, 171763.0], [171.03239, 360415.0], [171.05582, 571918.0], [172.03992, 1796369.0], [173.04782, 282353.0], [177.05542, 349400.0], [182.04868, 292236.0], [182.0724, 305597.0], [183.05617, 4029271.0], [199.05089, 723420.0], [200.03506, 1025293.0], [201.04263, 1807636.0], [201.06636, 510108.0], [210.04311, 1974682.0], [210.0668, 342264.0], [211.05078, 355209.0], [216.06657, 1168439.0], [246.07988, 182890.0], [272.0834, 1282380.0], [273.06769, 795436.0], [273.0907, 1168355.0], [274.07443, 221912.0], [275.08304, 260482.0], [287.08322, 453884.0], [288.06744, 172169.0], [300.07855, 1244681.0], [301.08551, 3241347.0], [312.07855, 219216.0], [315.10245, 205186.0], [316.10916, 292099.0], [328.07382, 3766201.0], [329.08087, 15964814.0], [344.10461, 2718360.0], [372.10004, 167044.0]]}, {"scannumber": "7850", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-INIZCTEOSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "122.09673": "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Benalaxyl", "retention_time": 7.079875, "precursor_mz": 326.1756, "collision_energy": "", "peaks_json": [[91.05441, 11560916.0], [105.0702, 367839.0], [106.06546, 647312.0], [120.081, 385637.0], [121.08883, 11501126.0], [122.09673, 517871.0], [133.08878, 546024.0], [148.11217, 23207426.0]]}, {"scannumber": "6328", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12N2OCl2", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "111.99506": "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True", "114.01087": "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True", "130.00558": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.99011": "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "228.08148": "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N", "230.03716": "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN", "243.09259": "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2", "253.07672": "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True", "264.05807": "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN", "271.08762": "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True", "279.0686": "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2", "289.05276": "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True", "305.04871": "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O", "307.06335": "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True"}, "num_peaks": "27", "compound_name": "Boscalid", "retention_time": 6.811709, "precursor_mz": 343.0408, "collision_energy": "", "peaks_json": [[96.04461, 588528.0], [111.99506, 131288.0], [112.03961, 562594.0], [114.01087, 183518.0], [130.00558, 256565.0], [139.99011, 1220289.0], [152.06248, 66998.0], [216.08105, 60699.0], [227.07349, 93814.0], [228.08148, 96430.0], [229.08876, 93365.0], [230.03716, 77307.0], [238.04195, 58994.0], [242.08464, 181011.0], [243.09259, 680474.0], [244.09969, 317520.0], [253.07672, 424600.0], [254.08458, 657164.0], [264.05807, 118437.0], [270.07944, 187992.0], [271.08762, 5868577.0], [272.09424, 5476461.0], [279.0686, 68522.0], [289.05276, 1245064.0], [305.04871, 107573.0], [306.05643, 72921.0], [307.06335, 2958245.0]]}, {"scannumber": "2756", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16N2O3", "inchikey": "AMRQXHFXNZFDCH-VIFPVBQESA-N", "inchi": "", "smiles": "CCN=C(C(OC(=Nc1ccccc1)O)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.07622": "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2", "100.07591": "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.08654": "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True", "144.06567": "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True", "192.0659": "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3", "237.12401": "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Carbetamide", "retention_time": 3.923062, "precursor_mz": 237.1238, "collision_energy": "", "peaks_json": [[85.07622, 86855.0], [100.07591, 86451.0], [118.08654, 1614784.0], [120.04464, 757563.0], [126.01047, 99599.0], [138.05496, 54640.0], [144.06567, 88684.0], [164.0705, 45687.0], [192.0659, 2143350.0], [237.07993, 102575.0], [237.09068, 314588.0], [237.12401, 187935.0]]}, {"scannumber": "6914", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H14N3O3Cl2F3", "inchikey": "MLKCGVHIFJBRCD-JTQLQIEISA-N", "inchi": "", "smiles": "CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.03558": "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True", "92.03108": "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "140.99028": "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True", "168.00159": "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2", "168.98535": "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3", "169.00954": "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2", "169.99326": "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN", "176.0387": "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3", "176.96758": "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2", "183.0123": "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "186.01216": "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True", "194.98845": "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2", "195.99637": "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3", "197.00471": "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3", "201.9623": "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True", "203.97847": "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True", "204.96245": "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3", "206.02895": "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3", "207.03662": "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O", "209.02803": "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2", "209.99982": "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False", "211.00719": "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True", "212.01517": "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False", "213.00288": "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2", "214.01096": "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2", "215.02534": "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2", "220.9915": "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O", "221.97609": "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3", "222.00006": "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False", "223.00748": "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2", "226.03568": "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3", "227.98999": "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3", "228.9734": "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2", "228.99759": "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O", "229.9576": "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True", "230.96507": "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False", "231.97353": "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True", "232.98094": "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False", "233.00957": "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2", "233.99303": "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO", "236.01566": "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3", "239.00291": "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3", "240.99757": "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O", "242.00581": "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3", "246.98367": "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True", "248.98016": "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O", "248.9865": "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2", "249.9944": "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O", "251.02658": "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3", "252.03403": "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N", "256.96869": "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2", "257.95212": "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True", "258.96021": "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False", "261.00433": "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True", "268.00449": "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2", "268.99277": "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO", "270.00082": "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O", "270.98462": "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True", "274.97897": "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True", "276.97476": "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2", "280.02945": "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True", "282.0246": "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN", "284.96323": "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2", "288.01102": "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True", "290.03122": "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True", "298.97946": "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True", "302.03137": "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True", "303.0383": "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False", "316.00662": "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3", "318.00153": "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True", "320.04153": "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO", "338.00775": "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True", "345.99677": "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True"}, "num_peaks": "75", "compound_name": "Carfentrazone ethyl", "retention_time": 6.898515, "precursor_mz": 412.045, "collision_energy": "", "peaks_json": [[87.03558, 102938.0], [92.03108, 108928.0], [140.99028, 93612.0], [168.00159, 290200.0], [168.98535, 256214.0], [169.00954, 280404.0], [169.99326, 139258.0], [176.0387, 59605.0], [176.96758, 2472383.0], [183.0123, 267100.0], [183.99632, 81664.0], [186.01216, 91455.0], [194.98845, 136592.0], [195.99637, 326492.0], [197.00471, 52605.0], [201.9623, 154634.0], [203.97847, 447264.0], [204.96245, 1832179.0], [206.02895, 92544.0], [207.03662, 171674.0], [209.02803, 384802.0], [209.99982, 113563.0], [211.00719, 472507.0], [212.01517, 66934.0], [213.00288, 312895.0], [214.01096, 51013.0], [215.02534, 55407.0], [220.9915, 95557.0], [221.97609, 58129.0], [222.00006, 181469.0], [223.00748, 74723.0], [223.9912, 1241221.0], [226.03568, 99992.0], [227.98999, 56867.0], [228.9734, 154659.0], [228.99759, 849754.0], [229.9576, 291454.0], [230.96507, 364210.0], [231.97353, 309882.0], [232.98094, 634253.0], [233.00957, 190835.0], [233.99303, 64478.0], [236.01566, 50291.0], [239.00291, 79639.0], [240.99757, 4112806.0], [242.00581, 1279056.0], [246.98367, 100821.0], [248.98016, 83634.0], [248.9865, 48588.0], [249.9944, 112801.0], [251.02658, 84213.0], [252.03403, 720952.0], [256.96869, 464576.0], [257.95212, 120792.0], [258.96021, 600062.0], [261.00433, 486923.0], [268.00449, 56951.0], [268.99277, 70677.0], [270.00082, 107703.0], [270.98462, 439596.0], [274.97897, 367619.0], [276.97476, 4577284.0], [280.02945, 127558.0], [282.0246, 396042.0], [284.96323, 117220.0], [288.01102, 1894072.0], [290.03122, 319337.0], [298.97946, 85527.0], [302.03137, 2921622.0], [303.0383, 181158.0], [316.00662, 372285.0], [318.00153, 484008.0], [320.04153, 58056.0], [338.00775, 410316.0], [345.99677, 2618042.0]]}, {"scannumber": "5260", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14N5O2BrCl2", "inchikey": "PSOVNZZNOMJUBI-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"283.92297": "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True", "450.93774": "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True", "463.96796": "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True", "481.97949": "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Chlorantraniliprole", "retention_time": 6.589343, "precursor_mz": 481.9785, "collision_energy": "", "peaks_json": [[283.92297, 5735542.0], [450.93774, 4907420.0], [463.96796, 71876.0], [481.97949, 1501231.0]]}, {"scannumber": "9818", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8N4Cl2", "inchikey": "UXADOQPNKNTIHB-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccccc1c1nnc(nn1)c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "102.03414": "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True", "138.01057": "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Clofentezine", "retention_time": 7.397017, "precursor_mz": 303.0207, "collision_energy": "", "peaks_json": [[92.0498, 44376.0], [102.03414, 382179.0], [120.04463, 495630.0], [130.04021, 2783936.0], [138.01057, 2494447.0]]}, {"scannumber": "5584", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3", "inchikey": "HAORKNGNJCEJBX-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nc(Nc2ccccc2)nc(c1)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "92.06236": "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False", "108.08108": "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True", "123.09197": "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "133.07642": "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "144.05594": "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.07616": "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.0838": "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True", "165.06998": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06058": "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "185.10789": "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True", "193.07642": "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2", "196.08698": "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "209.10754": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "210.10275": "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True", "224.1181": "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3", "226.13422": "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Cyprodinil", "retention_time": 6.669806, "precursor_mz": 226.1346, "collision_energy": "", "peaks_json": [[89.03882, 250501.0], [91.05441, 2917894.0], [92.0498, 1832571.0], [92.06236, 327913.0], [93.0575, 7935048.0], [94.06544, 551055.0], [95.04928, 1106686.0], [104.04984, 578815.0], [105.04505, 751939.0], [106.06546, 3348979.0], [107.07314, 366893.0], [108.06842, 996581.0], [108.08108, 5293585.0], [109.0761, 435067.0], [110.06014, 373109.0], [115.0543, 340655.0], [116.0497, 1136768.0], [117.0574, 936588.0], [118.05279, 3491518.0], [118.06519, 1243941.0], [119.06059, 3591314.0], [123.09197, 364628.0], [124.07606, 563904.0], [130.06528, 192669.0], [131.06062, 1377516.0], [132.06825, 1932161.0], [133.07642, 3211678.0], [134.06033, 753709.0], [142.06525, 584454.0], [143.06068, 1778669.0], [143.07307, 279220.0], [144.05594, 191195.0], [144.08099, 2104332.0], [145.07616, 882365.0], [149.07127, 251299.0], [156.06825, 169085.0], [157.0762, 329957.0], [158.0838, 181590.0], [159.09198, 963940.0], [165.06998, 303199.0], [167.06058, 287846.0], [167.07332, 1087973.0], [168.06824, 523675.0], [168.08109, 896186.0], [169.07619, 575896.0], [170.0843, 204211.0], [171.09184, 238779.0], [181.07629, 410526.0], [182.08427, 540213.0], [182.09682, 243307.0], [183.07944, 619682.0], [183.09206, 583441.0], [184.08746, 1461784.0], [185.10789, 904319.0], [191.07323, 180652.0], [193.07642, 1237200.0], [194.08405, 2240403.0], [196.08698, 270421.0], [197.09528, 430359.0], [198.10313, 664506.0], [199.11044, 212040.0], [207.0918, 1191559.0], [208.10004, 666594.0], [209.10754, 1644491.0], [210.10275, 4134248.0], [211.11086, 699261.0], [224.1181, 912227.0], [226.13422, 16374867.0]]}, {"scannumber": "614", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True", "108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "125.08251": "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "9", "compound_name": "Cyromazine_1", "retention_time": 0.7250975, "precursor_mz": 167.1043, "collision_energy": "", "peaks_json": [[85.05116, 569181.0], [108.05576, 364390.0], [110.0462, 49797.0], [125.08251, 178192.0], [127.07288, 24861.0], [139.07271, 33973.0], [150.0777, 7345.0], [151.07292, 35146.0], [167.10403, 54669.0]]}, {"scannumber": "946", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H10N6", "inchikey": "LVQDKIWDGQRHTE-UHFFFAOYSA-N", "inchi": "", "smiles": "N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.05576": "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True", "110.0462": "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True", "112.06189": "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True", "125.08213": "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True", "127.07288": "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True", "139.07271": "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True", "150.0777": "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True", "151.07292": "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True", "167.10403": "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Cyromazine_2", "retention_time": 1.057777, "precursor_mz": 167.1043, "collision_energy": "", "peaks_json": [[85.05095, 323769.0], [100.08693, 5287.0], [108.05576, 223896.0], [110.0462, 30873.0], [112.06189, 4105.0], [125.08213, 95867.0], [127.07288, 11228.0], [139.07271, 22781.0], [150.0777, 3986.0], [151.07292, 16833.0], [155.01868, 3272.0], [167.10403, 33800.0]]}, {"scannumber": "7508", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H22N2O3", "inchikey": "WXUZAHCNPWONDH-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.06523": "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True", "148.07639": "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True", "148.11266": "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "193.10162": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "194.09711": "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N", "195.10469": "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N", "221.09647": "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O", "222.09152": "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO"}, "num_peaks": "25", "compound_name": "Dimoxystrobin", "retention_time": 7.042906, "precursor_mz": 327.1716, "collision_energy": "", "peaks_json": [[89.03882, 267042.0], [91.05465, 1177860.0], [92.05786, 587003.0], [106.06546, 63219.0], [116.0497, 4287725.0], [117.0574, 207058.0], [118.06553, 62777.0], [121.06523, 72575.0], [121.08883, 992075.0], [122.09238, 613096.0], [134.06033, 559976.0], [135.08092, 79495.0], [148.07639, 58182.0], [148.11266, 1671042.0], [149.10986, 53924.0], [149.11572, 1649040.0], [178.0778, 129475.0], [180.08119, 207313.0], [193.10162, 104706.0], [194.09711, 110382.0], [195.10469, 223024.0], [221.09647, 105352.0], [222.09152, 46935.0], [222.10396, 66419.0], [223.09956, 719508.0]]}, {"scannumber": "11226", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H22N2O", "inchikey": "DMYHGDXADUDKCQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "121.10135": "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True", "146.10915": "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False", "147.05551": "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True", "161.13255": "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenazaquin", "retention_time": 7.977267, "precursor_mz": 307.1813, "collision_energy": "", "peaks_json": [[91.05441, 199112.0], [103.05439, 73599.0], [104.04984, 64148.0], [105.0702, 917430.0], [117.06997, 181158.0], [119.0857, 712865.0], [121.10135, 76811.0], [130.02905, 143777.0], [131.08598, 2116571.0], [133.10155, 485868.0], [145.10149, 85536.0], [146.10915, 4833104.0], [147.05551, 4215618.0], [161.13255, 3701806.0]]}, {"scannumber": "5614", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17NO2Cl2", "inchikey": "VDLGAVXLJYLFDH-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.01299": "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2", "97.10134": "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True", "142.00574": "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True", "143.0134": "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False", "177.98218": "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True", "302.0708": "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Fenhexamid", "retention_time": 6.679342, "precursor_mz": 302.0717, "collision_energy": "", "peaks_json": [[95.01299, 111399.0], [97.10134, 4001007.0], [142.00574, 470488.0], [143.0134, 1124724.0], [177.98218, 162637.0], [302.0708, 49250.0]]}, {"scannumber": "10879", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H27N3O4", "inchikey": "YYJNOYZRYGDPNH-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.04206": "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "95.06073": "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True", "96.06861": "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.02439": "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O", "107.04966": "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True", "109.04004": "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True", "111.05566": "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True", "113.07121": "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "121.07632": "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2", "122.07175": "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "124.05084": "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.06102": "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True", "135.04469": "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True", "136.05099": "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True", "138.06671": "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True", "139.0507": "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.0657": "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "143.07355": "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N", "144.0448": "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True", "144.06847": "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0527": "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False", "145.06537": "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "145.07661": "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True", "146.08401": "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2", "155.04976": "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.0614": "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3", "157.0762": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "158.06033": "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2", "159.06828": "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2", "160.07613": "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True", "169.07677": "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2", "170.06049": "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True", "171.05582": "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True", "171.09184": "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2", "172.07626": "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True", "172.08717": "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3", "173.07166": "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True", "174.07939": "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False", "174.10281": "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3", "183.0555": "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True", "186.05576": "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True", "186.10275": "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3", "187.08711": "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True", "188.08208": "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True", "188.09454": "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False", "189.10245": "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True", "197.0715": "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O", "199.08707": "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True", "200.08215": "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True", "201.10309": "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True", "202.09793": "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True", "214.09836": "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True", "230.09335": "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True", "366.14682": "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4"}, "num_peaks": "90", "compound_name": "Fenpyroximate", "retention_time": 7.825895, "precursor_mz": 422.2081, "collision_energy": "", "peaks_json": [[91.04206, 117996.0], [91.05465, 106024.0], [92.0498, 87696.0], [93.05774, 260654.0], [94.04169, 108699.0], [95.04953, 62385.0], [95.06073, 350683.0], [96.06861, 923552.0], [104.04984, 232471.0], [106.06546, 218843.0], [107.02439, 77423.0], [107.04966, 430579.0], [109.04004, 148437.0], [110.0716, 266167.0], [111.05566, 267693.0], [112.06348, 143921.0], [113.07121, 165810.0], [117.05774, 475621.0], [118.06553, 207059.0], [121.0638, 98676.0], [121.07632, 211577.0], [122.07175, 1015735.0], [123.05569, 588803.0], [124.05084, 136544.0], [129.05762, 234973.0], [130.06567, 646047.0], [131.06102, 64470.0], [131.07352, 162979.0], [132.04504, 124496.0], [132.06866, 204911.0], [135.04469, 1656891.0], [136.05099, 82782.0], [137.05911, 95506.0], [138.06671, 5569473.0], [139.0507, 103856.0], [141.05769, 86459.0], [142.05298, 63910.0], [142.0657, 196862.0], [143.06068, 233150.0], [143.07355, 214610.0], [144.0448, 925002.0], [144.06847, 64229.0], [144.08099, 258802.0], [145.0527, 116335.0], [145.06537, 86828.0], [145.07661, 796518.0], [146.06033, 143788.0], [146.08401, 227348.0], [155.04976, 327910.0], [155.06065, 279544.0], [156.06877, 75745.0], [157.05295, 67758.0], [157.0614, 631707.0], [157.0762, 440265.0], [158.06033, 63862.0], [158.08434, 1135306.0], [159.06828, 1092296.0], [159.09198, 191557.0], [160.07613, 68662.0], [169.07677, 248853.0], [170.06049, 475510.0], [170.0843, 65958.0], [171.05582, 124587.0], [171.09184, 186652.0], [172.07626, 63322.0], [172.08717, 90299.0], [173.07166, 613565.0], [174.07939, 186701.0], [174.10281, 124566.0], [183.0555, 60224.0], [185.0714, 282332.0], [186.05576, 83272.0], [186.10275, 837404.0], [187.08711, 307005.0], [187.11115, 179545.0], [188.08208, 68182.0], [188.09454, 56664.0], [189.10245, 172485.0], [197.0715, 161124.0], [198.07919, 265419.0], [199.07426, 148687.0], [199.08707, 368116.0], [200.08215, 638373.0], [201.10309, 239504.0], [202.09793, 790032.0], [214.09836, 4878472.0], [215.10576, 1548726.0], [230.09335, 285190.0], [231.10078, 772223.0], [366.14682, 271014.0]]}, {"scannumber": "1609", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6N3OF3", "inchikey": "RLQJEEJISHYWON-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CCN=C(c1cnccc1C(F)(F)F)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"98.04052": "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN", "101.01998": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "126.03515": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "128.0309": "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True", "135.03584": "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2", "140.03102": "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True", "144.02579": "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO", "146.02148": "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True", "148.03722": "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True", "153.04604": "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O", "155.04199": "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True", "156.02586": "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True", "164.03217": "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO", "174.01654": "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO", "175.0481": "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True", "176.0318": "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True", "183.0369": "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True", "203.04269": "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Flonicamid", "retention_time": 1.603478, "precursor_mz": 230.054, "collision_energy": "", "peaks_json": [[98.04052, 1513015.0], [101.01998, 130358.0], [126.03515, 270418.0], [128.0309, 1130827.0], [129.03873, 894240.0], [134.04785, 187862.0], [135.03584, 106359.0], [136.04333, 85854.0], [140.03102, 72212.0], [144.02579, 576288.0], [146.02148, 1739781.0], [147.02966, 723489.0], [148.03722, 5717933.0], [153.04604, 178370.0], [155.04199, 750642.0], [156.02586, 62411.0], [164.03217, 431199.0], [174.01654, 1374723.0], [175.0481, 152887.0], [176.0318, 1685318.0], [183.0369, 1014810.0], [203.04269, 761411.0]]}, {"scannumber": "7721", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H16N4O5ClF", "inchikey": "UFEODZBUAFNAEU-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03426": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "93.0339": "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "106.02911": "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.05279": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "119.03689": "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False", "120.04464": "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "122.04026": "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True", "129.04503": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.02905": "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "134.04034": "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN", "138.011": "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00627": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "144.03229": "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False", "145.04005": "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True", "150.03526": "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True", "151.00616": "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2", "154.04019": "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3", "157.04028": "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True", "159.036": "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2", "160.02722": "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O", "161.03488": "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2", "162.03548": "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True", "162.04268": "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O", "162.0554": "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True", "163.00633": "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2", "163.05046": "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2", "164.03441": "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3", "168.00159": "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN", "170.03549": "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O", "175.03069": "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True", "176.0387": "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False", "178.02998": "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2", "179.00104": "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O", "183.99632": "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True", "188.03847": "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False", "189.04591": "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True", "191.02574": "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO", "202.04166": "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN", "205.04123": "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True", "205.06093": "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True", "214.00674": "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True", "214.0412": "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O", "216.05721": "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN", "218.03612": "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2", "223.00748": "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True", "223.9912": "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True", "225.05933": "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2", "228.04449": "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO", "229.02827": "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False", "230.03622": "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True", "240.04454": "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO", "241.05283": "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2", "244.05261": "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True", "246.0312": "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True", "251.06181": "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O", "252.06947": "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3", "255.03178": "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O", "257.04721": "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True", "266.01273": "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2", "274.06223": "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True", "277.06509": "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4", "278.07285": "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN", "279.05734": "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True", "280.06467": "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False", "304.0531": "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True", "306.0679": "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True", "313.04251": "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2", "315.03339": "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True", "318.06851": "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO", "331.0636": "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True", "340.02972": "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True", "342.04449": "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True", "367.03973": "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True", "383.03424": "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True"}, "num_peaks": "85", "compound_name": "Fluoxastrobin", "retention_time": 7.061409, "precursor_mz": 459.0882, "collision_energy": "", "peaks_json": [[90.03426, 262008.0], [93.0339, 81235.0], [95.04953, 126363.0], [104.04984, 132927.0], [105.04505, 96553.0], [106.02911, 119639.0], [111.04436, 132213.0], [118.05279, 109270.0], [119.03689, 143696.0], [120.04464, 501451.0], [122.04026, 150489.0], [129.01041, 330269.0], [129.04503, 292390.0], [130.02905, 326516.0], [130.04021, 649052.0], [132.04463, 118853.0], [134.04034, 93930.0], [138.011, 2207225.0], [138.99483, 184424.0], [139.00627, 992155.0], [144.03229, 102927.0], [145.04005, 956703.0], [150.03526, 1178492.0], [151.00616, 106379.0], [154.04019, 85122.0], [157.04028, 88434.0], [159.036, 96008.0], [160.02722, 141264.0], [160.04352, 103289.0], [161.03488, 323066.0], [162.03548, 140596.0], [162.04268, 203634.0], [162.0554, 114359.0], [163.00633, 194952.0], [163.05046, 168483.0], [164.03441, 768408.0], [168.00159, 464518.0], [170.03549, 190735.0], [175.03069, 390492.0], [176.0387, 156295.0], [178.02998, 1064297.0], [179.00104, 397625.0], [183.99632, 171687.0], [188.03847, 7591765.0], [188.05785, 92062.0], [189.04591, 91704.0], [190.04181, 129380.0], [191.02574, 180590.0], [202.04166, 121581.0], [205.04123, 347646.0], [205.06093, 241613.0], [214.00674, 231209.0], [214.0412, 97985.0], [216.05721, 78878.0], [218.03612, 98376.0], [223.00748, 102872.0], [223.9912, 115573.0], [225.05933, 90781.0], [228.04449, 112509.0], [229.02827, 136264.0], [230.03622, 724472.0], [240.04454, 142077.0], [241.05283, 128789.0], [244.05261, 88750.0], [246.0312, 274116.0], [251.06181, 83031.0], [252.06947, 77596.0], [255.03178, 103007.0], [257.04721, 91609.0], [266.01273, 226670.0], [274.06223, 117152.0], [277.06509, 115503.0], [278.07285, 221625.0], [279.05734, 137186.0], [280.06467, 243149.0], [304.0531, 127719.0], [306.0679, 3047910.0], [313.04251, 87383.0], [315.03339, 303129.0], [318.06851, 266951.0], [331.0636, 304000.0], [340.02972, 444209.0], [342.04449, 118004.0], [367.03973, 216560.0], [383.03424, 104628.0]]}, {"scannumber": "3979", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H16NO2F3", "inchikey": "PTCGDEVVHUXTMP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "130.02905": "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO", "145.02599": "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "173.02094": "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O", "194.0601": "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True", "214.06641": "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO", "222.05511": "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2", "242.06139": "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2", "262.06796": "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Flutolanil", "retention_time": 6.193638, "precursor_mz": 324.1214, "collision_energy": "", "peaks_json": [[111.04436, 4020810.0], [121.03985, 3392917.0], [130.02905, 2402830.0], [145.02599, 877135.0], [166.06538, 168609.0], [173.02094, 3306207.0], [194.0601, 203214.0], [214.06641, 383897.0], [222.05511, 217155.0], [242.05533, 161728.0], [242.06139, 15929322.0], [262.06796, 878870.0]]}, {"scannumber": "3970", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO4", "inchikey": "CIEXPHRYOLIQQD-ZDUSSCGKSA-N", "inchi": "", "smiles": "COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.01299": "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True"}, "num_peaks": "1", "compound_name": "Furalaxyl", "retention_time": 6.193638, "precursor_mz": 302.1392, "collision_energy": "", "peaks_json": [[95.01299, 22120298.0]]}, {"scannumber": "2732", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14N2OCl2", "inchikey": "PZBPKYOVPCNPJY-AWEZNQCLSA-N", "inchi": "", "smiles": "C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "109.0761": "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2", "122.99966": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.0703": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "186.97179": "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "200.98682": "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True", "255.00883": "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Imazalil", "retention_time": 3.913752, "precursor_mz": 297.0566, "collision_energy": "", "peaks_json": [[102.04659, 83349.0], [109.0761, 370634.0], [122.99966, 169161.0], [129.07021, 173674.0], [137.01562, 175055.0], [138.02319, 151710.0], [141.0703, 676682.0], [149.01559, 103927.0], [150.02344, 201572.0], [158.97626, 8128112.0], [164.03893, 173925.0], [172.99223, 1736974.0], [175.03131, 122074.0], [176.0387, 901695.0], [186.97179, 139839.0], [200.98682, 142186.0], [255.00883, 411510.0]]}, {"scannumber": "2109", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10N5O2Cl", "inchikey": "YWTYJOPNNQFBPC-UHFFFAOYSA-N", "inchi": "", "smiles": "O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"99.05553": "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True", "106.06546": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True", "113.00283": "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True", "120.05593": "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01869": "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False", "128.02625": "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True", "132.05562": "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3", "133.076": "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True", "134.07159": "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3", "141.02173": "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True", "146.0717": "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True", "147.06651": "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4", "148.08702": "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True", "159.06667": "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4", "166.01717": "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True", "167.03738": "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True", "173.08266": "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True", "175.09782": "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True", "180.03256": "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True", "181.02791": "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True", "191.09306": "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O", "194.04849": "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True", "209.05885": "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True"}, "num_peaks": "36", "compound_name": "Imidacloprid", "retention_time": 3.079668, "precursor_mz": 256.0602, "collision_energy": "", "peaks_json": [[99.05553, 45726.0], [105.04505, 49039.0], [106.06546, 54345.0], [107.06065, 64812.0], [113.00283, 42520.0], [119.04804, 44604.0], [119.06059, 69901.0], [120.05593, 48869.0], [126.01085, 269914.0], [127.01869, 53555.0], [128.02625, 263416.0], [131.06062, 65155.0], [132.05562, 39478.0], [133.06364, 158210.0], [133.076, 126641.0], [134.07159, 138270.0], [141.02173, 133666.0], [146.05891, 66316.0], [146.0717, 317182.0], [147.06651, 418911.0], [148.08702, 165957.0], [158.07153, 211685.0], [159.06667, 39062.0], [159.07906, 265140.0], [166.01717, 43422.0], [167.03738, 137027.0], [173.08266, 507123.0], [174.09048, 481291.0], [175.09782, 2784924.0], [180.03256, 49532.0], [181.02791, 160573.0], [191.09306, 100802.0], [194.04849, 73037.0], [208.05171, 91411.0], [209.05724, 1316587.0], [209.05885, 3531093.0]]}, {"scannumber": "7168", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22NO4Cl", "inchikey": "KWLVWJPJKJMCSH-JOCHJYFZSA-N", "inchi": "", "smiles": "C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"204.10207": "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True", "328.11053": "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True", "356.10495": "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True", "412.13226": "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mandipropamid", "retention_time": 6.964275, "precursor_mz": 412.1314, "collision_energy": "", "peaks_json": [[204.10207, 530532.0], [328.11053, 16472820.0], [356.10495, 7175862.0], [412.04471, 215694.0], [412.13226, 2828841.0]]}, {"scannumber": "7089", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3", "inchikey": "CIFWZNRJIBNXRE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC#Cc1nc(Nc2ccccc2)nc(c1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False", "91.05441": "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "94.06544": "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06546": "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "107.07314": "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True", "121.07632": "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.04503": "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.04021": "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "146.0717": "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "157.0762": "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "167.06058": "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True", "168.06824": "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False", "168.08109": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "169.07619": "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True", "170.0968": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "178.06569": "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N", "179.06082": "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2", "180.08119": "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False", "182.09682": "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N", "183.09206": "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True", "184.08746": "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "184.09952": "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False", "190.06572": "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N", "191.06046": "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2", "193.07642": "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True", "194.0717": "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True", "195.09225": "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True", "197.10789": "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True", "205.07669": "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2", "207.0918": "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2", "208.08714": "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True", "222.10307": "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3", "224.119": "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True"}, "num_peaks": "102", "compound_name": "Mepanipyrim", "retention_time": 6.936112, "precursor_mz": 224.1185, "collision_energy": "", "peaks_json": [[89.03882, 517274.0], [90.03403, 2492239.0], [91.04182, 279822.0], [91.05441, 689902.0], [92.0498, 1156467.0], [93.0575, 1581720.0], [94.04169, 907699.0], [94.06544, 4247548.0], [95.04928, 7648441.0], [96.04461, 836099.0], [104.04984, 9863130.0], [105.04505, 4799141.0], [105.05748, 280682.0], [106.05285, 481449.0], [106.06546, 21345988.0], [107.06065, 1636304.0], [107.07314, 792818.0], [115.05464, 3041902.0], [116.0497, 1214108.0], [117.0574, 623912.0], [118.05279, 352181.0], [118.06553, 2089902.0], [119.06059, 6016274.0], [121.07632, 4716914.0], [122.06017, 546355.0], [124.07606, 570495.0], [128.04958, 351035.0], [128.06239, 268794.0], [129.04503, 342815.0], [129.05762, 223642.0], [129.07021, 809903.0], [130.04021, 505143.0], [130.05293, 226615.0], [130.06528, 631733.0], [131.06062, 6745162.0], [132.06825, 1922003.0], [139.05466, 759207.0], [139.08679, 888214.0], [140.0497, 2660486.0], [141.05769, 432867.0], [142.06525, 4535240.0], [143.06068, 6551342.0], [143.07307, 827696.0], [146.06033, 239932.0], [146.0717, 582762.0], [147.07945, 1981982.0], [149.07127, 472905.0], [152.06248, 907036.0], [153.06992, 747588.0], [154.06532, 634466.0], [155.06065, 477098.0], [156.06825, 343240.0], [156.08081, 938982.0], [157.0762, 689823.0], [157.08888, 215289.0], [158.08434, 241364.0], [159.09198, 967686.0], [160.07613, 1334605.0], [165.05745, 274138.0], [166.06538, 1659086.0], [167.06058, 783829.0], [167.07332, 1978108.0], [168.06824, 5290008.0], [168.08109, 220063.0], [169.06438, 286507.0], [169.07619, 592750.0], [170.0968, 225887.0], [178.06569, 490619.0], [179.06082, 272597.0], [179.07304, 1573880.0], [180.08119, 4503916.0], [181.07629, 4276790.0], [181.08871, 558180.0], [182.08427, 8178091.0], [182.09682, 299282.0], [183.07944, 1118528.0], [183.09206, 3652070.0], [184.08746, 3084619.0], [184.09952, 366883.0], [185.0714, 378043.0], [190.06572, 671329.0], [191.06046, 256444.0], [191.07323, 287427.0], [192.06876, 5238670.0], [193.07642, 340761.0], [194.0717, 335171.0], [194.08405, 455850.0], [195.09225, 1664615.0], [196.0995, 1003846.0], [197.09528, 319437.0], [197.10789, 734438.0], [205.07669, 7605397.0], [206.08452, 12079029.0], [207.0798, 627312.0], [207.0918, 5892684.0], [208.08714, 6327165.0], [208.09923, 895713.0], [209.09537, 7619410.0], [221.09558, 532629.0], [222.10307, 5281894.0], [223.11121, 2054946.0], [224.119, 13923746.0]]}, {"scannumber": "1471", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C7H14N4O3", "inchikey": "YKBZOVFACRVRJN-ZCFIWIBFSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCC1COCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.0872": "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True", "112.08705": "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True", "114.10273": "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True", "128.11842": "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True", "203.11415": "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Dinotefuran", "retention_time": 1.502809, "precursor_mz": 203.1141, "collision_energy": "", "peaks_json": [[87.07939, 212770.0], [100.0872, 147065.0], [101.09495, 14292.0], [112.08705, 103076.0], [113.09509, 522233.0], [114.10273, 536607.0], [127.11057, 50518.0], [128.11842, 69200.0], [129.08989, 1106553.0], [129.12611, 128089.0], [157.12112, 345152.0], [173.11627, 46987.0], [203.11415, 399504.0]]}, {"scannumber": "8648", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H16N4O2F6", "inchikey": "MIFOMMKAVSCNKQ-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "110.06045": "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True", "116.0497": "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True", "128.04958": "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True", "159.04192": "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True", "171.04201": "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True", "174.05289": "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True", "176.03242": "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True", "177.04025": "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False", "178.04784": "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True", "190.065": "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N", "191.07323": "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4", "204.02695": "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2", "219.09236": "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True", "220.05638": "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO", "221.05324": "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True", "233.05731": "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3", "238.06659": "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO", "240.06252": "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO", "245.07082": "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O", "247.06392": "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2", "247.06705": "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2", "260.0687": "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True", "267.07318": "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True", "273.06406": "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O", "273.07617": "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True", "287.07932": "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True", "330.08609": "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Metaflumizone", "retention_time": 7.19479, "precursor_mz": 507.1251, "collision_energy": "", "peaks_json": [[89.03882, 112603.0], [92.0498, 159120.0], [93.0575, 96261.0], [110.06045, 137716.0], [116.0497, 2188022.0], [128.04958, 82526.0], [159.04192, 72170.0], [171.04201, 111513.0], [174.05289, 67561.0], [176.03242, 127986.0], [177.04025, 145377.0], [178.04784, 4081576.0], [190.065, 44917.0], [191.07323, 105042.0], [204.02695, 55744.0], [218.08452, 1276107.0], [219.09236, 53088.0], [220.05638, 42611.0], [221.05324, 329863.0], [233.05731, 59799.0], [238.06659, 64784.0], [240.06252, 447032.0], [245.07082, 222043.0], [247.06392, 273902.0], [247.06705, 1414469.0], [260.0687, 348712.0], [267.07318, 2569566.0], [273.06406, 84541.0], [273.07617, 78440.0], [286.07156, 143270.0], [287.07932, 2154516.0], [288.0871, 575359.0], [330.08609, 207585.0]]}, {"scannumber": "3592", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H21NO4", "inchikey": "ZQEIXNIJLIKNTD-LBPRGKRZSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.0574": "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.08883": "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.08881": "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False", "146.09682": "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "148.11217": "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "162.12798": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "164.10716": "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True", "192.13879": "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True", "220.13348": "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Metalaxyl", "retention_time": 5.550616, "precursor_mz": 280.1547, "collision_energy": "", "peaks_json": [[91.05441, 81742.0], [105.06991, 446715.0], [117.0574, 85397.0], [118.06519, 181419.0], [119.0857, 203031.0], [120.081, 86040.0], [121.08883, 168662.0], [130.06528, 459915.0], [131.0731, 294735.0], [132.08089, 1629425.0], [133.08878, 1053467.0], [134.09659, 2186175.0], [144.08099, 390383.0], [145.08881, 2412390.0], [146.09682, 729220.0], [147.10434, 123350.0], [148.11217, 2255058.0], [150.09151, 223495.0], [158.0966, 105904.0], [160.11201, 8036024.0], [162.12798, 1800051.0], [164.10716, 139534.0], [192.13879, 614235.0], [220.13348, 136200.0]]}, {"scannumber": "4181", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N4Cl", "inchikey": "HZJKXKUJVSEEFU-HNNXBMFYSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "115.05431": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06212": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04958": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "130.06528": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.0106": "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "164.02652": "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True", "166.04185": "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True", "175.03131": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "178.04208": "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Myclobutanil", "retention_time": 6.259462, "precursor_mz": 289.1221, "collision_energy": "", "peaks_json": [[89.03882, 46919.0], [98.99973, 29039.0], [115.05431, 84807.0], [116.06212, 93918.0], [125.01308, 47666.0], [125.01533, 2894088.0], [128.04958, 45144.0], [130.06528, 66651.0], [137.01562, 42490.0], [149.01559, 47429.0], [150.0106, 90969.0], [151.03107, 531808.0], [153.06992, 32172.0], [164.02652, 222253.0], [166.04185, 38601.0], [168.09337, 31175.0], [175.03131, 41390.0], [178.04208, 93247.0]]}, {"scannumber": "3029", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.05517": "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "160.07613": "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "192.10234": "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "219.11325": "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True", "279.13367": "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Oxadixyl", "retention_time": 4.402048, "precursor_mz": 279.1344, "collision_energy": "", "peaks_json": [[102.05517, 448694.0], [132.08089, 139055.0], [133.08878, 111093.0], [160.07613, 49235.0], [192.10234, 94587.0], [219.11325, 4470994.0], [279.13367, 216370.0]]}, {"scannumber": "7968", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H16N3O2Cl3", "inchikey": "TVLSRXXIMLFWEO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"265.95453": "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True", "308.00125": "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True", "376.03964": "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Prochloraz", "retention_time": 7.089308, "precursor_mz": 376.0388, "collision_energy": "", "peaks_json": [[265.95453, 2776909.0], [308.00125, 53942956.0], [376.03964, 3704219.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Prometon_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "collision_energy": "", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ISEUFVQQFVOBCY-UHFFFAOYSA-N", "inchi": "", "smiles": "COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "97.03974": "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Prometon_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "collision_energy": "", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "1328", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H11N5O", "inchikey": "QHMTXANCGGJZRX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=NN=C(N(C1)N=Cc1cccnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "105.04506": "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Pymetrozine", "retention_time": 1.373368, "precursor_mz": 218.1044, "collision_energy": "", "peaks_json": [[96.04461, 383408.0], [105.04506, 15166273.0]]}, {"scannumber": "3243", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15NO2", "inchikey": "YPCALTGLHFLNGA-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True", "97.02871": "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True", "97.06489": "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "125.05998": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2"}, "num_peaks": "8", "compound_name": "Pyracarbolid", "retention_time": 4.72542, "precursor_mz": 218.1182, "collision_energy": "", "peaks_json": [[92.04956, 222486.0], [95.04928, 559755.0], [97.02871, 2882447.0], [97.06489, 514552.0], [105.04477, 279492.0], [107.04936, 2653095.0], [115.03907, 949155.0], [125.05998, 14590636.0]]}, {"scannumber": "3684", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13N3", "inchikey": "ZLIBICFPKPWGIZ-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1cc(C)nc(n1)Nc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.06065": "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.0497": "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N", "117.0574": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "118.05279": "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.06059": "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.06062": "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "139.05466": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.0497": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "142.06525": "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N", "143.06068": "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True", "143.07307": "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N", "154.06532": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06065": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06825": "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False", "156.08081": "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N", "158.08434": "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False", "158.0966": "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N", "159.09198": "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True", "166.06538": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.06824": "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False", "173.10771": "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True", "181.07629": "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2", "182.08427": "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2", "183.09206": "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2", "184.08679": "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True", "198.10313": "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3", "200.11862": "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True"}, "num_peaks": "43", "compound_name": "Pyrimethanil", "retention_time": 5.598423, "precursor_mz": 200.1186, "collision_energy": "", "peaks_json": [[91.05441, 269141.0], [92.0498, 1006183.0], [93.0575, 798806.0], [95.04928, 864623.0], [105.04505, 538940.0], [107.06065, 6806452.0], [115.05464, 651194.0], [116.0497, 189558.0], [117.0574, 297627.0], [118.05279, 470418.0], [118.06519, 941436.0], [119.06059, 1862863.0], [125.07124, 2658422.0], [129.07021, 373721.0], [131.06062, 510426.0], [132.08089, 163131.0], [139.05466, 180641.0], [140.0497, 332716.0], [141.05769, 348146.0], [142.06525, 1271766.0], [143.06068, 2584610.0], [143.07307, 643411.0], [154.06532, 150404.0], [155.06065, 150810.0], [156.06825, 358067.0], [156.08081, 843618.0], [158.08434, 235445.0], [158.0966, 250403.0], [159.09198, 1057014.0], [166.06538, 692025.0], [167.07332, 885398.0], [168.06824, 6869380.0], [173.10771, 334158.0], [173.50755, 193551.0], [181.07629, 2021052.0], [182.08163, 471666.0], [182.08427, 7602030.0], [183.09206, 8147444.0], [184.08679, 232595.0], [185.09505, 609372.0], [198.10313, 499158.0], [199.11044, 154902.0], [200.11862, 13352280.0]]}, {"scannumber": "10159", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19NO3", "inchikey": "NHDHVHZZCFYRSB-INIZCTEOSA-N", "inchi": "", "smiles": "CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05465": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06531": "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "134.07285": "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.07043": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "157.06509": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "185.05991": "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True", "194.07315": "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O", "199.07576": "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Pyriproxyfen", "retention_time": 7.483148, "precursor_mz": 322.1441, "collision_energy": "", "peaks_json": [[91.05465, 1995486.0], [95.04953, 2794273.0], [96.04461, 57722984.0], [105.04505, 1487815.0], [105.0702, 2138528.0], [115.05464, 2166874.0], [119.04944, 13154060.0], [128.06239, 2789226.0], [129.07021, 18069414.0], [133.06531, 2250340.0], [134.07285, 5007071.0], [141.07028, 4802710.0], [153.07043, 578116.0], [155.06065, 601649.0], [157.06509, 3489445.0], [170.07298, 834102.0], [181.06517, 682957.0], [185.05991, 13867037.0], [186.06801, 602621.0], [194.07315, 653455.0], [199.07576, 804230.0]]}, {"scannumber": "5448", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H19NO2", "inchikey": "BCTQJXQXJVLSIG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True", "108.0449": "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "119.04979": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "136.03949": "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True"}, "num_peaks": "8", "compound_name": "Mepronil", "retention_time": 6.63015, "precursor_mz": 270.1492, "collision_energy": "", "peaks_json": [[91.05465, 4818532.0], [107.04936, 268915.0], [108.0449, 232011.0], [109.0651, 1528311.0], [111.04436, 177960.0], [119.04979, 16405699.0], [119.0592, 353581.0], [136.03949, 166339.0]]}, {"scannumber": "3190", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_2", "retention_time": 4.628222, "precursor_mz": 298.2747, "collision_energy": "", "peaks_json": [[100.11219, 10585697.0], [102.09142, 415934.0], [126.12786, 286929.0], [144.13857, 10367585.0]]}, {"scannumber": "8797", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "ZZYSLNWGKKDOML-UHFFFAOYSA-N", "inchi": "", "smiles": "CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.01088": "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "117.02172": "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True", "130.02946": "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.05318": "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True", "145.10149": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11679": "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "171.03239": "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True", "188.05853": "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True", "200.05861": "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True", "334.16821": "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True"}, "num_peaks": "17", "compound_name": "Tebufenpyrad", "retention_time": 7.223254, "precursor_mz": 334.1692, "collision_energy": "", "peaks_json": [[90.01088, 682936.0], [91.05441, 694638.0], [105.0702, 2926113.0], [107.08593, 482744.0], [117.02172, 17275010.0], [117.06997, 1213127.0], [119.0857, 4335492.0], [130.02946, 271510.0], [131.08559, 179894.0], [132.09351, 4494128.0], [145.05318, 15327344.0], [145.10149, 224176.0], [147.11679, 8812113.0], [171.03239, 1499108.0], [188.05853, 456215.0], [200.05861, 396435.0], [334.16821, 933979.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Terbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "collision_energy": "", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)OC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Terbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "collision_energy": "", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "4753", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16N3O2Cl", "inchikey": "WURBVZBTWMNKQT-ZDUSSCGKSA-N", "inchi": "", "smiles": "O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03366": "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "94.04145": "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04928": "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.03109": "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "109.0651": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.03504": "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True", "110.99978": "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True", "111.04436": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "120.05734": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.03985": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "126.99488": "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True", "127.03099": "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl", "129.01041": "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "141.0105": "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True", "146.07265": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "155.02592": "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO", "159.02092": "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "175.07544": "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2", "190.09877": "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False", "197.073": "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO"}, "num_peaks": "34", "compound_name": "Triadimefon", "retention_time": 6.495691, "precursor_mz": 294.101, "collision_energy": "", "peaks_json": [[91.05441, 220380.0], [93.03366, 110759.0], [94.04145, 226678.0], [95.04928, 293143.0], [98.99973, 2161492.0], [103.03109, 47635.0], [105.04505, 158971.0], [107.04936, 77343.0], [109.0651, 56624.0], [110.03504, 91263.0], [110.99978, 78358.0], [111.04436, 239293.0], [113.0154, 1133437.0], [119.04944, 129126.0], [119.06059, 60561.0], [120.05734, 170448.0], [121.03985, 123630.0], [125.01533, 88037.0], [126.99488, 4331208.0], [127.03099, 234800.0], [129.01041, 2984985.0], [133.10155, 53571.0], [137.01562, 52817.0], [139.00583, 1903109.0], [141.0105, 4051184.0], [146.07265, 75724.0], [147.08089, 154110.0], [155.02592, 1609516.0], [159.02092, 270169.0], [161.09631, 105167.0], [173.50877, 58953.0], [175.07544, 124355.0], [190.09877, 46793.0], [197.073, 124633.0]]}, {"scannumber": "8085", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H19N2O4F3", "inchikey": "ONCZDRURRATYFI-UHFFFAOYSA-N", "inchi": "", "smiles": "CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03905": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05465": "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "105.07049": "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9", "116.05004": "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True", "117.05774": "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "130.06567": "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N", "131.07352": "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N", "132.04504": "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True", "132.08128": "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N", "134.06033": "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True", "145.02644": "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True", "146.06033": "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06844": "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False", "163.03706": "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O", "173.03255": "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2", "186.05302": "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True", "206.08214": "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True"}, "num_peaks": "20", "compound_name": "Trifloxystrobin", "retention_time": 7.117416, "precursor_mz": 409.1378, "collision_energy": "", "peaks_json": [[89.03905, 311273.0], [91.05465, 552137.0], [105.07049, 281496.0], [116.05004, 3644672.0], [117.05774, 1059431.0], [118.06553, 996646.0], [119.04944, 261371.0], [130.06567, 752094.0], [131.07352, 3968814.0], [132.04504, 549533.0], [132.08128, 1313192.0], [134.06033, 476020.0], [145.02644, 9201794.0], [146.06033, 1786913.0], [147.06844, 435652.0], [161.0475, 625467.0], [163.03706, 449951.0], [173.03255, 3885334.0], [186.05302, 16153518.0], [206.08214, 362046.0]]}, {"scannumber": "7511", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H16Cl3NO2", "inchikey": "SOUGWDPPRBKJEX-AWEZNQCLSA-N", "inchi": "", "smiles": "CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99966": "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "158.97681": "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True", "160.99211": "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True", "176.98717": "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True", "186.97179": "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O", "203.99802": "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Zoxamide", "retention_time": 7.042906, "precursor_mz": 336.0327, "collision_energy": "", "peaks_json": [[122.99966, 189624.0], [158.97681, 2350836.0], [160.99211, 84080.0], [176.98717, 132424.0], [186.97179, 7551578.0], [186.98138, 1310863.0], [203.99802, 105210.0]]}, {"scannumber": "10658", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H8NOCl2F", "inchikey": "WRPIRSINYZBGPK-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.04024": "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True", "123.00003": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "133.05254": "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO", "150.01109": "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN", "162.01112": "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True", "168.02145": "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO", "183.97221": "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N", "184.97952": "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO", "196.98022": "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False", "210.0717": "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN", "213.98238": "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True", "217.02182": "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF", "219.02536": "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO", "238.06659": "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True", "244.03317": "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN", "254.03786": "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True", "272.02798": "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True", "280.00934": "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN", "287.99789": "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True", "308.00415": "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True"}, "num_peaks": "28", "compound_name": "Quinoxyfen", "retention_time": 7.693292, "precursor_mz": 308.0046, "collision_energy": "", "peaks_json": [[113.04024, 951160.0], [123.00003, 519051.0], [123.03591, 2234640.0], [133.05254, 505534.0], [150.01109, 1173838.0], [162.01112, 4388227.0], [168.02145, 1536952.0], [178.01723, 957090.0], [183.97221, 586345.0], [184.97952, 1042789.0], [196.98022, 34758736.0], [209.06372, 991608.0], [210.0717, 743797.0], [212.97452, 543051.0], [213.98238, 16892596.0], [217.02182, 350576.0], [219.02536, 368183.0], [225.03487, 908834.0], [237.05934, 2476225.0], [238.06659, 390133.0], [244.03317, 3467599.0], [245.04095, 5069296.0], [253.02917, 653474.0], [254.03786, 417640.0], [272.02798, 14312807.0], [280.00934, 1380984.0], [287.99789, 1053238.0], [308.00415, 16622164.0]]}, {"scannumber": "10564", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-NDXORKPFSA-N", "inchi": "", "smiles": "COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "94.04169": "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False", "95.04953": "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True", "96.05724": "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0702": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04936": "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "108.05726": "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False", "109.0651": "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True", "115.05464": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "118.04178": "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False", "119.04944": "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06523": "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True", "122.03665": "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False", "123.04434": "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True", "124.05232": "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False", "125.05998": "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.04935": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05725": "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O", "133.02864": "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.04427": "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.05228": "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False", "137.05997": "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True", "139.07579": "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True", "145.0649": "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True", "147.04451": "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True", "147.08089": "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True", "148.0522": "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False", "149.02341": "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True", "149.06003": "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True", "150.06783": "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2", "151.03905": "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True", "151.07541": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.04688": "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False", "153.05467": "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True", "155.0705": "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True", "155.08604": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.06509": "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True", "157.10156": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "159.0446": "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True", "160.05222": "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False", "161.02338": "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True", "161.09631": "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False", "163.03929": "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True", "163.07561": "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True", "164.04738": "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False", "165.05518": "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True", "165.09103": "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True", "167.03391": "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4", "167.07042": "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True", "169.06497": "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True", "171.0444": "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True", "171.08104": "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True", "173.06004": "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True", "174.06767": "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False", "175.03938": "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.07544": "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05479": "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "178.0625": "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False", "179.07047": "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True", "181.04948": "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4", "183.08076": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "185.05991": "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True", "185.09641": "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O", "187.03905": "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True", "189.05499": "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True", "189.09126": "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True", "191.07039": "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True", "193.04977": "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True", "193.0865": "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True", "195.08057": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "197.05963": "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True", "198.06796": "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False", "199.07576": "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True", "201.09085": "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True", "203.07065": "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True", "205.0499": "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True", "211.07547": "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True", "213.05545": "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True", "213.09134": "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True", "219.06538": "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True", "223.07542": "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True", "226.06303": "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False", "229.08595": "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True", "241.08595": "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True", "309.07611": "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True", "319.09708": "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4", "321.11215": "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4", "331.09756": "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True", "333.11328": "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True", "335.12769": "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True", "337.1073": "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True", "347.091": "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True", "349.10764": "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True", "377.13797": "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True"}, "num_peaks": "118", "compound_name": "Rotenone", "retention_time": 7.674882, "precursor_mz": 395.1498, "collision_energy": "", "peaks_json": [[91.05441, 20240.0], [94.04169, 8976.0], [95.04953, 15733.0], [96.05724, 5644.0], [103.05439, 9409.0], [105.04505, 12948.0], [105.0702, 18947.0], [107.04936, 14407.0], [108.05726, 28276.0], [109.0651, 27746.0], [115.05464, 7748.0], [118.04178, 6690.0], [119.04944, 11358.0], [119.0857, 16350.0], [121.06523, 31422.0], [122.03665, 11422.0], [123.04434, 5563.0], [124.05232, 66924.0], [125.05998, 10770.0], [128.06239, 12472.0], [129.07021, 21798.0], [131.04935, 9618.0], [132.05725, 6374.0], [133.02864, 9569.0], [133.06488, 59218.0], [135.04427, 48791.0], [135.08092, 12734.0], [136.05228, 31669.0], [137.05997, 22461.0], [139.07579, 190263.0], [141.07028, 6275.0], [142.07797, 14608.0], [143.08594, 13615.0], [144.05733, 5067.0], [145.0649, 8486.0], [147.04451, 61525.0], [147.08089, 94625.0], [148.0522, 39063.0], [149.02341, 19610.0], [149.06003, 21143.0], [150.06783, 16274.0], [151.03905, 10391.0], [151.07541, 203001.0], [152.04688, 7942.0], [152.06248, 13044.0], [153.05467, 9160.0], [155.0705, 50109.0], [155.08604, 5247.0], [157.06509, 11481.0], [157.10156, 7250.0], [159.0446, 58047.0], [160.05222, 12860.0], [161.02338, 80194.0], [161.0601, 108267.0], [161.09631, 10911.0], [162.0676, 99660.0], [163.03929, 24087.0], [163.07561, 12092.0], [164.04738, 8000.0], [165.05518, 11042.0], [165.06599, 31937.0], [165.09103, 67666.0], [167.03391, 16070.0], [167.07042, 68033.0], [167.08607, 14650.0], [169.06497, 20549.0], [170.07298, 47466.0], [171.0444, 8000.0], [171.08104, 35499.0], [173.06004, 17137.0], [174.06767, 6932.0], [175.03938, 17059.0], [175.07544, 21766.0], [176.04684, 21189.0], [177.05479, 232262.0], [178.05867, 5911.0], [178.0625, 25475.0], [179.07047, 162479.0], [181.04948, 12121.0], [183.08076, 4979.0], [185.05991, 48654.0], [185.09641, 26209.0], [187.03905, 10827.0], [188.04747, 5292.0], [189.05499, 13091.0], [189.09126, 53174.0], [191.07039, 460509.0], [192.07661, 134602.0], [192.07805, 420800.0], [193.04977, 5384.0], [193.0865, 52606.0], [195.08057, 343831.0], [197.05963, 10859.0], [198.06796, 244073.0], [199.07576, 11375.0], [201.09085, 5454.0], [203.07065, 271508.0], [205.0499, 11121.0], [211.07547, 11767.0], [213.05545, 8031.0], [213.09134, 496635.0], [219.06538, 18652.0], [220.07301, 15899.0], [223.07542, 20667.0], [226.06303, 9493.0], [229.08595, 8069.0], [241.08595, 34858.0], [309.07611, 9652.0], [319.09708, 7916.0], [321.11215, 19786.0], [331.09756, 10399.0], [333.11328, 6140.0], [334.08463, 6723.0], [335.12769, 6532.0], [337.1073, 11225.0], [347.091, 7782.0], [349.10764, 9303.0], [377.13797, 5836.0]]}, {"scannumber": "2214", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Secbumeton_1", "retention_time": 3.185351, "precursor_mz": 226.1667, "collision_energy": "", "peaks_json": [[85.05116, 254026.0], [85.07622, 1248785.0], [86.03511, 7693232.0], [96.05572, 2045746.0], [97.03974, 2776563.0], [99.06665, 1175450.0], [100.05066, 9824308.0], [110.04619, 496522.0], [110.0716, 223643.0], [114.06643, 4195590.0], [128.08185, 3094754.0], [138.07761, 783556.0], [142.07253, 19868644.0], [168.0881, 278497.0], [170.10394, 12296676.0], [184.11964, 1858746.0]]}, {"scannumber": "2376", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "ZJMZZNVGNSWOOM-ZETCQYMHSA-N", "inchi": "", "smiles": "CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "85.07622": "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "86.03511": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.03974": "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True", "99.06665": "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4", "100.05066": "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True", "114.06643": "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "125.0461": "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True", "127.09787": "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True", "128.08185": "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "142.07253": "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07755": "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True", "168.0881": "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True", "170.10394": "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True", "184.11964": "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True", "226.16615": "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Secbumeton_2", "retention_time": 3.288845, "precursor_mz": 226.1663, "collision_energy": "", "peaks_json": [[85.05116, 203704.0], [85.07622, 1795800.0], [86.03511, 4360152.0], [96.05572, 3992152.0], [97.03974, 3296917.0], [99.06665, 489124.0], [100.05066, 11922340.0], [110.04619, 311190.0], [110.0716, 143123.0], [113.0825, 152844.0], [114.06643, 5615716.0], [125.0461, 170765.0], [127.09787, 169642.0], [128.08185, 4145137.0], [129.0112, 167032.0], [138.07761, 953215.0], [142.07253, 8482599.0], [153.07755, 208846.0], [168.0881, 343548.0], [170.10394, 12923365.0], [184.11964, 137608.0], [226.16615, 243943.0]]}, {"scannumber": "3100", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H35NO2", "inchikey": "PUYXTUJWRLOUCW-PQUAAJSLSA-N", "inchi": "", "smiles": "CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"100.11219": "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True", "126.12786": "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True", "144.13857": "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True"}, "num_peaks": "4", "compound_name": "Spiroxamine_1", "retention_time": 4.508498, "precursor_mz": 298.2746, "collision_energy": "", "peaks_json": [[100.11219, 3396827.0], [102.09142, 137060.0], [126.12786, 85740.0], [144.13857, 3215019.0]]}, {"scannumber": "6504", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)c1cccc2c1snn2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.96726": "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "104.02592": "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False", "105.04505": "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True", "106.99528": "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True", "109.0107": "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "111.02646": "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True", "121.01091": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.99037": "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True", "152.98305": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "210.99977": "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Acibenzolar-S-methyl", "retention_time": 7.209623, "precursor_mz": 210.9997, "collision_energy": "", "peaks_json": [[90.96726, 85952.0], [91.05441, 657143.0], [95.04928, 118440.0], [96.00319, 401311.0], [104.02592, 176500.0], [105.04505, 89136.0], [106.99528, 418903.0], [108.00302, 780675.0], [109.0107, 470651.0], [111.02646, 108320.0], [121.01091, 958564.0], [122.01855, 285730.0], [134.99037, 663158.0], [135.99904, 120240.0], [136.00926, 5947453.0], [139.97499, 2000969.0], [152.98305, 216362.0], [167.97003, 464522.0], [210.99977, 327401.0]]}, {"scannumber": "3267", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.07153": "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.04461": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "96.08099": "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "107.07314": "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N", "108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O", "123.09197": "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True", "136.0872": "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.06628": "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True", "138.10286": "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.12334": "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "148.08701": "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "151.12326": "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "164.08234": "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "179.12965": "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4", "180.11362": "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True", "180.14995": "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "191.11787": "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True", "192.14951": "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "194.12903": "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True", "209.17653": "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True", "224.17574": "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O", "237.20732": "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4", "272.10626": "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Bupirimate", "retention_time": 6.076324, "precursor_mz": 317.1649, "collision_energy": "", "peaks_json": [[86.07153, 235598.0], [93.07003, 108137.0], [95.06072, 255743.0], [95.08585, 244503.0], [96.04461, 1438629.0], [96.08099, 127976.0], [97.03999, 368735.0], [98.06032, 1406789.0], [107.07314, 137145.0], [108.01175, 7604676.0], [109.0761, 227922.0], [110.06014, 169356.0], [110.0716, 162792.0], [110.09671, 354193.0], [120.081, 147452.0], [122.07138, 411681.0], [122.09673, 123475.0], [123.05569, 195728.0], [123.09197, 115035.0], [124.06344, 181991.0], [136.0872, 149699.0], [137.05867, 120788.0], [137.09485, 160672.0], [138.06628, 1098460.0], [138.09154, 233604.0], [138.10286, 398553.0], [139.07446, 1057776.0], [139.12334, 148466.0], [140.10709, 5071826.0], [148.08701, 244501.0], [150.10286, 2737236.0], [151.07442, 131788.0], [151.11079, 210989.0], [151.12326, 149447.0], [152.08211, 600122.0], [164.08234, 442472.0], [165.08989, 1444691.0], [165.10242, 2298446.0], [166.09755, 10809536.0], [167.10577, 1006139.0], [179.12965, 335810.0], [180.11362, 538952.0], [180.14995, 435438.0], [182.12912, 1149384.0], [191.11787, 124435.0], [192.14951, 246681.0], [193.13402, 1395706.0], [194.12903, 1925937.0], [208.14435, 1874942.0], [209.17653, 127377.0], [210.15997, 6891096.0], [224.17574, 413548.0], [237.20732, 1204267.0], [262.08615, 349666.0], [272.10626, 143082.0]]}, {"scannumber": "5627", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.06017": "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.03746": "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True", "102.99629": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "106.06516": "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True", "145.04333": "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True", "208.05412": "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Buprofezin", "retention_time": 7.028851, "precursor_mz": 306.1638, "collision_energy": "", "peaks_json": [[86.06017, 3955916.0], [95.04928, 722739.0], [102.03746, 765607.0], [102.99629, 1020337.0], [106.06516, 49438552.0], [145.04333, 786651.0], [208.05412, 1036458.0]]}, {"scannumber": "2650", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "OC(=Nc1ccccc1)C1=C(C)OCCS1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.99005": "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "89.00569": "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True", "92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "93.0575": "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True", "99.02643": "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True", "104.04956": "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True", "115.02152": "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True", "120.04463": "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True", "124.02155": "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "132.04463": "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "138.03711": "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS", "143.01614": "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S", "146.06033": "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True", "148.02174": "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True", "162.03714": "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True", "166.03207": "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Carboxin", "retention_time": 5.514598, "precursor_mz": 236.0745, "collision_energy": "", "peaks_json": [[86.99005, 83162.0], [89.00569, 35962.0], [92.0498, 113299.0], [93.0575, 2928372.0], [94.06519, 52720.0], [95.04928, 67153.0], [99.02643, 59993.0], [104.04956, 151593.0], [105.04476, 45581.0], [115.02152, 31967.0], [120.04463, 57401.0], [124.02155, 960327.0], [128.04956, 63924.0], [132.04463, 580531.0], [138.03711, 35055.0], [143.01614, 2499380.0], [146.06033, 163428.0], [148.02174, 69210.0], [162.03714, 126130.0], [165.02444, 140508.0], [166.03207, 97516.0]]}, {"scannumber": "4128", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.0575": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.0856": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06516": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.05498": "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "117.06997": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06519": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.04463": "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06487": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "123.04433": "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True", "124.03934": "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0731": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "131.08559": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08049": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.03949": "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True", "136.07568": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05496": "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "144.08099": "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09634": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04402": "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.05499": "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "150.12804": "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N", "152.07053": "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "160.07613": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "160.11201": "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.0554": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "162.0914": "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO", "163.06274": "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "178.08673": "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "180.08443": "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Clethodim_1", "retention_time": 6.687163, "precursor_mz": 360.1401, "collision_energy": "", "peaks_json": [[89.0422, 26517.0], [91.05441, 49957.0], [92.04956, 6055.0], [93.0575, 11783.0], [93.07003, 33788.0], [94.06519, 21009.0], [95.04928, 65958.0], [95.0856, 11343.0], [96.04461, 77264.0], [98.06032, 83926.0], [103.05439, 27407.0], [105.04505, 6981.0], [105.07019, 30263.0], [106.06516, 86354.0], [107.04936, 34964.0], [107.08563, 8621.0], [108.0446, 28107.0], [108.08108, 167346.0], [109.0651, 32723.0], [110.06014, 31720.0], [110.09671, 12453.0], [111.04435, 12775.0], [111.06791, 6651.0], [114.05498, 7671.0], [114.0916, 11353.0], [115.0543, 6778.0], [117.05739, 8001.0], [117.06997, 20495.0], [118.06519, 20951.0], [119.04944, 18911.0], [119.06059, 9053.0], [119.0857, 23128.0], [120.04463, 7579.0], [120.081, 8457.0], [121.06487, 56724.0], [122.06016, 65198.0], [122.09673, 13384.0], [123.04433, 7289.0], [124.03934, 5264.0], [124.07605, 20748.0], [127.02138, 23658.0], [128.06201, 5671.0], [129.07021, 5839.0], [131.0731, 6698.0], [131.08559, 5362.0], [132.08089, 18560.0], [133.06488, 10377.0], [133.10155, 8105.0], [134.06033, 147188.0], [134.09659, 13221.0], [135.08049, 8346.0], [136.03949, 70010.0], [136.07568, 371565.0], [136.11234, 9112.0], [137.05997, 23108.0], [138.05496, 9422.0], [138.09154, 20890.0], [144.08099, 5145.0], [145.0649, 6292.0], [146.06033, 26112.0], [146.09634, 7672.0], [147.04402, 77322.0], [147.08089, 12959.0], [148.0759, 20412.0], [149.04733, 5916.0], [149.06003, 102646.0], [150.05499, 6525.0], [150.09151, 15556.0], [150.12804, 6161.0], [152.07053, 18217.0], [158.04488, 6800.0], [160.07613, 16467.0], [160.11201, 5212.0], [161.0601, 8950.0], [161.09631, 9597.0], [162.0554, 6952.0], [162.0914, 19731.0], [163.06274, 15231.0], [164.07106, 350022.0], [164.10716, 16374.0], [166.08664, 512799.0], [166.12283, 13211.0], [167.09418, 26398.0], [173.50754, 5344.0], [178.08673, 16500.0], [178.12309, 12987.0], [180.08443, 5978.0], [180.10194, 6844.0], [190.1227, 6425.0], [192.10233, 16067.0], [206.11787, 6696.0], [212.11047, 16431.0], [240.10542, 8682.0]]}, {"scannumber": "7016", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H26NO3ClS", "inchikey": "SILSDTWXNBZOGF-KUZBFYBWSA-N", "inchi": "", "smiles": "CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.0422": "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.05774": "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N", "93.07027": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.06543": "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N", "95.04953": "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.04461": "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True", "98.06032": "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True", "103.05467": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.06545": "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N", "107.04936": "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O", "107.08593": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.0446": "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True", "108.08108": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.0651": "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True", "117.07031": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "119.04944": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "119.0857": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.06016": "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True", "122.09673": "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N", "124.07605": "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True", "127.02138": "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True", "133.10155": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.06033": "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO", "134.09659": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08092": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "136.07613": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "136.11234": "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N", "137.05997": "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True", "138.05539": "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True", "138.09154": "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO", "146.06033": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "146.09682": "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N", "147.04449": "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False", "147.06795": "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO", "147.08089": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.0759": "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO", "149.06003": "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True", "150.09151": "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO", "152.07103": "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False", "161.09631": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "162.09196": "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO", "163.06331": "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False", "164.07106": "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True", "164.10716": "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO", "166.08664": "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True", "166.12283": "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO", "167.09418": "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False", "177.07883": "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False", "178.12309": "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO", "179.09425": "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False", "180.10194": "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True", "190.1227": "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO", "192.10233": "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2", "206.11787": "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True", "208.13387": "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True", "212.11047": "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS", "240.10542": "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Clethodim_2", "retention_time": 7.277172, "precursor_mz": 360.1401, "collision_energy": "", "peaks_json": [[89.0422, 98238.0], [91.05464, 171745.0], [93.05774, 38046.0], [93.07027, 136004.0], [94.06543, 101832.0], [95.04953, 227900.0], [95.08585, 40869.0], [96.04461, 221541.0], [98.06032, 529705.0], [103.05467, 131256.0], [105.07019, 127685.0], [106.06545, 53082.0], [107.04936, 136788.0], [107.08593, 34588.0], [108.0446, 65341.0], [108.08108, 867554.0], [109.0651, 107578.0], [110.06044, 125419.0], [111.04435, 54097.0], [111.06822, 33474.0], [114.0916, 70953.0], [117.07031, 92684.0], [118.06553, 57896.0], [119.04944, 77592.0], [119.0857, 101869.0], [120.081, 44118.0], [121.06523, 314215.0], [122.06016, 283363.0], [122.09673, 58647.0], [124.07605, 110151.0], [127.02138, 108658.0], [133.10155, 43604.0], [134.06033, 82368.0], [134.09659, 80374.0], [135.08092, 42793.0], [136.07613, 1946515.0], [136.11234, 44348.0], [137.05997, 112159.0], [138.05539, 37327.0], [138.09154, 107538.0], [146.06033, 140672.0], [146.09682, 35123.0], [147.04449, 448482.0], [147.06795, 32058.0], [147.08089, 54066.0], [148.0759, 90038.0], [149.06003, 660024.0], [150.09151, 33706.0], [152.07103, 119001.0], [161.0601, 46725.0], [161.09631, 40686.0], [162.09196, 88271.0], [163.06331, 31458.0], [164.07106, 2144695.0], [164.10716, 97593.0], [166.08664, 3133889.0], [166.12283, 98337.0], [167.09418, 133413.0], [177.07883, 31343.0], [178.12309, 80524.0], [179.09425, 38320.0], [180.10194, 39682.0], [190.1227, 42958.0], [192.10233, 115116.0], [206.11787, 45529.0], [208.13387, 37258.0], [212.11047, 103531.0], [240.10542, 87328.0]]}, {"scannumber": "1358", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H8N5O2ClS", "inchikey": "PGOOBECODWQEAB-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(NN(=O)=O)NCc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.01702": "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True", "131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "146.97801": "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True", "169.05435": "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS", "203.01552": "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True", "206.01546": "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS", "250.01668": "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Clothianidin", "retention_time": 2.767634, "precursor_mz": 250.0162, "collision_energy": "", "peaks_json": [[113.01702, 68898.0], [131.96729, 1556136.0], [146.97801, 24619.0], [168.04659, 701063.0], [169.05435, 2394222.0], [172.98125, 33776.0], [174.9729, 46060.0], [203.01552, 30320.0], [204.02304, 121736.0], [206.01546, 199604.0], [220.01871, 34828.0], [250.01668, 782407.0]]}, {"scannumber": "4651", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H13N4O2ClS", "inchikey": "YXKMMRDKEKCERS-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.01175": "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "216.03249": "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True", "218.0482": "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True", "225.11369": "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4", "233.06017": "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4", "251.07034": "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O", "261.09036": "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4", "325.052": "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Cyazofamid", "retention_time": 6.824718, "precursor_mz": 325.0526, "collision_energy": "", "peaks_json": [[108.01175, 7160721.0], [216.03249, 215458.0], [217.0407, 634975.0], [218.0482, 106134.0], [225.11369, 156877.0], [226.12143, 91884.0], [233.06017, 429313.0], [251.07034, 448093.0], [251.10664, 310661.0], [261.09036, 1553497.0], [279.10236, 522333.0], [325.052, 1817226.0], [325.14325, 121241.0], [325.23611, 85648.0]]}, {"scannumber": "2873", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H9N4OCl2F3S", "inchikey": "FNELVJVBIYMIMC-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"212.94865": "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "227.9595": "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "254.9706": "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "263.97287": "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O", "271.93167": "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS", "288.95517": "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True", "288.96835": "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O", "323.93817": "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S", "350.94952": "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False"}, "num_peaks": "11", "compound_name": "Ethiprole", "retention_time": 5.828761, "precursor_mz": 396.991, "collision_energy": "", "peaks_json": [[212.94865, 522963.0], [227.9595, 466048.0], [240.95441, 720208.0], [254.9706, 13822754.0], [263.97287, 158454.0], [271.93167, 238242.0], [288.95517, 162603.0], [288.96835, 478467.0], [315.97946, 548987.0], [323.93817, 233169.0], [350.94952, 1933706.0]]}, {"scannumber": "3176", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-GFCCVEGCSA-N", "inchi": "", "smiles": "CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"121.06523": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "149.09618": "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True", "161.0601": "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "162.0676": "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False", "163.07561": "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07047": "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "241.05281": "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "259.06424": "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True", "287.09497": "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Ethofumesate", "retention_time": 6.01901, "precursor_mz": 287.0957, "collision_energy": "", "peaks_json": [[121.06523, 2086509.0], [149.09618, 158152.0], [161.0601, 278315.0], [162.0676, 51729.0], [163.07561, 321436.0], [179.07047, 102226.0], [241.05281, 803837.0], [259.06424, 3450423.0], [277.07498, 105295.0], [287.09497, 1000737.0]]}, {"scannumber": "4022", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.04984": "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True", "118.05279": "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False", "120.081": "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "133.07642": "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2", "134.07159": "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3", "161.07108": "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True", "165.04834": "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True", "170.09679": "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N", "194.09637": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "195.09152": "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2", "211.12321": "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2", "219.09235": "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2", "236.11884": "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True", "237.04855": "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S"}, "num_peaks": "23", "compound_name": "Fenamidone", "retention_time": 6.626915, "precursor_mz": 312.1172, "collision_energy": "", "peaks_json": [[92.0498, 32114948.0], [103.05439, 9639649.0], [104.04984, 654872.0], [118.05279, 339058.0], [120.081, 4707760.0], [124.07605, 564026.0], [133.06364, 333596.0], [133.07642, 2035568.0], [134.07159, 10042268.0], [150.02492, 4123380.0], [158.07153, 1565433.0], [161.07108, 557286.0], [165.04834, 2679578.0], [170.09679, 350930.0], [194.09637, 1767185.0], [195.09152, 465030.0], [206.08372, 504328.0], [207.06779, 429040.0], [211.12321, 535099.0], [219.09235, 850480.0], [221.0947, 1138537.0], [236.11884, 5452674.0], [237.04855, 688489.0]]}, {"scannumber": "3428", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4N4OCl2F6S", "inchikey": "ZOCSXAVNDGMNBV-UHFFFAOYSA-N", "inchi": "", "smiles": "N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.96982": "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True", "139.99144": "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True", "212.94781": "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True", "221.00912": "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True", "227.95949": "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True", "228.96689": "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False", "229.97443": "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True", "238.95135": "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False", "239.95872": "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True", "240.95441": "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True", "246.00426": "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True", "246.98785": "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O", "249.00337": "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O", "252.98164": "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S", "253.96179": "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False", "254.96948": "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True", "255.97771": "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False", "256.92007": "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S", "257.96988": "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S", "258.00436": "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True", "262.96518": "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S", "263.94986": "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS", "264.95398": "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True", "265.00839": "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O", "266.97012": "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True", "270.00439": "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True", "270.92358": "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS", "280.97632": "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS", "281.98138": "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True", "285.01489": "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True", "287.96118": "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS", "289.97687": "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS", "305.97165": "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS", "314.97189": "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S", "332.98279": "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True", "341.94772": "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True", "350.94775": "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True"}, "num_peaks": "44", "compound_name": "Fipronil", "retention_time": 6.367518, "precursor_mz": 436.9474, "collision_energy": "", "peaks_json": [[85.96982, 4313.0], [113.00444, 3712.0], [113.98832, 5133.0], [139.99144, 7362.0], [212.94781, 4882.0], [221.00912, 225249.0], [227.95949, 26131.0], [228.96689, 57334.0], [229.97443, 5477.0], [238.95135, 20431.0], [239.95872, 31698.0], [240.95441, 5173.0], [246.00426, 38514.0], [246.98785, 4361.0], [249.00337, 20177.0], [252.98164, 49955.0], [253.96179, 34002.0], [254.96948, 369569.0], [255.97771, 5120.0], [256.92007, 8581.0], [257.96988, 6310.0], [258.00436, 15884.0], [262.96518, 141114.0], [263.94986, 4319.0], [264.95398, 10810.0], [265.00839, 13074.0], [266.97012, 5374.0], [270.00439, 13928.0], [270.92358, 71148.0], [277.9621, 52537.0], [280.97632, 110429.0], [281.98138, 13157.0], [284.00772, 9139.0], [285.01489, 32296.0], [287.96118, 3855.0], [289.97687, 181252.0], [305.97165, 38958.0], [314.97189, 30271.0], [315.97946, 17897.0], [319.98468, 18911.0], [332.98279, 23894.0], [341.94772, 7327.0], [350.94775, 6206.0], [367.95102, 6446.0]]}, {"scannumber": "3663", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13N3O2F4S", "inchikey": "IANUJLZYFUDJIH-UHFFFAOYSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"124.05603": "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN", "152.0509": "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True", "152.08713": "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True", "194.09782": "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True", "364.07422": "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Flufenacet", "retention_time": 6.476889, "precursor_mz": 364.0744, "collision_energy": "", "peaks_json": [[124.05603, 201655.0], [152.0509, 5487354.0], [152.08713, 528888.0], [194.09782, 19271964.0], [364.07422, 2107439.0]]}, {"scannumber": "7986", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H21N2O2ClS", "inchikey": "XGWIJUOSCAQSSV-XHDPSFHLSA-N", "inchi": "", "smiles": "CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.0543": "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "117.05739": "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N", "125.01533": "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "132.08089": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "133.08878": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "140.04968": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05769": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "153.03435": "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O", "159.06828": "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO", "168.05769": "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True", "176.02615": "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True", "194.03688": "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True", "210.01369": "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True", "228.02509": "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Hexythiazox", "retention_time": 7.46046, "precursor_mz": 353.1096, "collision_energy": "", "peaks_json": [[115.0543, 1419536.0], [116.06212, 1728574.0], [117.05739, 141175.0], [125.01533, 77703.0], [132.08089, 464129.0], [133.06488, 142255.0], [133.08878, 1059309.0], [140.04968, 116606.0], [141.05769, 118308.0], [143.06068, 285902.0], [151.03107, 3098662.0], [153.03435, 252766.0], [159.06828, 444319.0], [168.05769, 6763262.0], [176.02615, 779438.0], [194.03688, 1165217.0], [210.01369, 101590.0], [228.02509, 203533.0]]}, {"scannumber": "6090", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14N2O2S", "inchikey": "XIGAUIHYSDTJHW-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.07003": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.05748": "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "118.06553": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.081": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "136.02161": "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True", "148.0759": "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True", "152.01669": "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Mefenacet", "retention_time": 7.143147, "precursor_mz": 299.0857, "collision_energy": "", "peaks_json": [[91.05441, 4904942.0], [93.07003, 396728.0], [95.04928, 309109.0], [103.05439, 240325.0], [105.05748, 315163.0], [118.06553, 748880.0], [120.081, 20302168.0], [136.02161, 2145909.0], [148.0759, 2833957.0], [152.01669, 272045.0]]}, {"scannumber": "1880", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H13NO7S", "inchikey": "KPUREKXXPHOJQT-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "94.02896": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.01298": "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True", "104.01339": "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO", "107.0131": "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2", "108.02079": "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False", "111.04435": "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True", "119.01284": "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2", "122.02398": "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True", "136.03949": "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2", "154.97983": "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S", "166.0137": "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4", "170.00336": "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N", "182.0032": "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False", "214.06305": "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False", "216.00862": "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2", "227.99644": "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True", "260.02258": "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S", "275.03772": "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S", "293.04776": "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Mesotrione", "retention_time": 4.438974, "precursor_mz": 340.0492, "collision_energy": "", "peaks_json": [[92.0498, 20384.0], [94.02896, 22521.0], [95.01298, 42541.0], [104.01339, 1414098.0], [107.0131, 68271.0], [108.02079, 22960.0], [111.04435, 27776.0], [119.01284, 29585.0], [122.02398, 38301.0], [136.03949, 15704.0], [154.97983, 175640.0], [166.0137, 179306.0], [170.00336, 47194.0], [182.0032, 34021.0], [214.06305, 78325.0], [216.00862, 81842.0], [227.99644, 875193.0], [260.02258, 25724.0], [275.03772, 37760.0], [293.04776, 19676.0], [294.05606, 18376.0]]}, {"scannumber": "2365", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H21N5OS", "inchikey": "DDUIUBPJPOKOMV-UHFFFAOYSA-N", "inchi": "", "smiles": "COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "103.03277": "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True", "108.05575": "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True", "150.07768": "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True", "152.09319": "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True", "156.03424": "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "170.04977": "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True", "198.08067": "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True", "212.09639": "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True", "230.10741": "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True", "240.1284": "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Methoprotryne", "retention_time": 4.953537, "precursor_mz": 272.1545, "collision_energy": "", "peaks_json": [[91.03273, 1224280.0], [103.03277, 469421.0], [108.05575, 1098439.0], [116.0279, 2387399.0], [125.0825, 7238442.0], [150.07768, 1073510.0], [152.09319, 544524.0], [156.03424, 386143.0], [156.05936, 523005.0], [158.04967, 579874.0], [170.04977, 30639952.0], [198.08067, 12326767.0], [212.09639, 2176296.0], [230.10741, 452827.0], [240.1284, 1276547.0]]}, {"scannumber": "1932", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H14N4OS", "inchikey": "FOXFZRUHNHCZPX-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nnc(c(=O)n1N)C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.08886": "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False", "87.00137": "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True", "89.01718": "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2", "96.04461": "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True", "99.09205": "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True", "104.02791": "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True", "109.07641": "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06014": "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True", "114.03733": "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS", "114.99636": "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True", "117.01186": "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3", "125.07124": "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True", "125.0825": "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4", "126.10277": "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3", "131.03888": "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True", "139.03265": "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True", "139.09824": "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True", "141.04825": "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True", "143.06389": "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True", "145.05458": "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S", "153.07755": "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True", "154.04378": "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S", "155.06427": "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True", "156.05936": "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S", "157.04344": "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS", "157.05453": "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S", "168.02261": "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS", "170.07477": "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True", "171.05882": "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True", "171.07022": "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True", "182.03879": "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True", "184.05394": "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True", "187.10153": "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True", "215.09644": "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "Metribuzin", "retention_time": 4.458099, "precursor_mz": 215.0965, "collision_energy": "", "peaks_json": [[85.08886, 22454.0], [87.00137, 169483.0], [88.00926, 84542.0], [89.01718, 426359.0], [95.06072, 92527.0], [96.04461, 50118.0], [97.06514, 96987.0], [98.05901, 20223.0], [99.09205, 39234.0], [104.02791, 100681.0], [108.06841, 101836.0], [109.07641, 56085.0], [110.06014, 53533.0], [110.08431, 26239.0], [114.03733, 55997.0], [114.99636, 118244.0], [115.0202, 36933.0], [116.01549, 91102.0], [117.01186, 22228.0], [123.05569, 75674.0], [123.07951, 19671.0], [124.06344, 40346.0], [124.08718, 18832.0], [125.07124, 54613.0], [125.0825, 115086.0], [126.10277, 28501.0], [129.03598, 19818.0], [130.03105, 252134.0], [131.0276, 22354.0], [131.03888, 1631897.0], [139.03265, 27241.0], [139.09824, 52072.0], [140.04034, 101100.0], [141.03566, 33429.0], [141.04825, 19469.0], [143.06389, 91872.0], [144.03552, 36694.0], [145.05458, 227341.0], [147.91982, 56049.0], [147.93188, 52360.0], [147.93575, 42677.0], [147.94106, 55028.0], [153.07755, 94895.0], [154.04378, 27710.0], [155.05132, 25496.0], [155.06427, 49916.0], [156.05936, 708006.0], [157.04344, 120558.0], [157.05453, 30768.0], [168.02261, 18988.0], [170.07477, 29338.0], [171.05882, 968992.0], [171.07022, 30976.0], [171.08282, 34546.0], [172.07808, 172693.0], [173.50877, 74710.0], [182.03879, 33707.0], [183.04619, 29308.0], [184.05394, 333698.0], [186.08231, 47791.0], [187.10153, 1851092.0], [215.09644, 112225.0]]}, {"scannumber": "2407", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "AAEVYOVXGOFMJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True", "113.0825": "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Prometryne", "retention_time": 4.990861, "precursor_mz": 242.1439, "collision_energy": "", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "8415", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25N2OClS", "inchikey": "DWFZBUWUXWZWKD-UHFFFAOYSA-N", "inchi": "", "smiles": "O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"147.11726": "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "309.0834": "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True", "365.14478": "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Pyridaben", "retention_time": 7.556859, "precursor_mz": 365.1459, "collision_energy": "", "peaks_json": [[147.11726, 1746679.0], [309.0834, 39061400.0], [365.14478, 6893662.0]]}, {"scannumber": "1608", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H15N5S", "inchikey": "MGLWZSOBALDPEK-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc(SC)[nH]c(=NCC)[nH]1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05597": "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "124.08718": "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True", "166.10905": "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True", "214.11266": "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Simetryn", "retention_time": 3.75983, "precursor_mz": 214.1124, "collision_energy": "", "peaks_json": [[91.03273, 299056.0], [96.05597, 10435853.0], [102.03746, 159989.0], [113.0825, 349517.0], [116.0279, 6039216.0], [124.08718, 4340512.0], [138.07761, 424357.0], [144.05917, 2698291.0], [158.04967, 123923.0], [166.10905, 576911.0], [186.08095, 411980.0], [214.11266, 506708.0]]}, {"scannumber": "2110", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H10N4O3Cl2F2S", "inchikey": "OORLZFUTLGXMEF-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.03084": "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True", "109.9793": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.99506": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "127.99009": "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO", "136.99023": "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2", "139.00583": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "145.95616": "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N", "146.00066": "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2", "146.96414": "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4", "149.04001": "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False", "155.00107": "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3", "157.95639": "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True", "163.96677": "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3", "172.96719": "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True", "173.95125": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "173.97466": "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False", "175.96661": "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO", "178.01723": "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3", "180.03255": "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3", "182.01176": "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O", "186.98276": "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2", "190.97755": "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O", "198.94617": "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True", "200.96233": "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True", "212.00275": "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N", "213.9933": "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True", "218.9523": "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O", "221.02235": "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O", "222.03113": "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3", "223.03876": "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2", "226.96516": "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3", "232.00861": "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O", "245.96388": "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2", "246.97118": "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3", "256.99966": "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True", "258.00772": "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False", "271.01935": "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True", "273.035": "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True", "279.98544": "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True", "286.99054": "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True", "287.99789": "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False", "289.03033": "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2", "306.99692": "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True", "336.99271": "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True"}, "num_peaks": "48", "compound_name": "Sulfentrazone", "retention_time": 4.825635, "precursor_mz": 386.99, "collision_energy": "", "peaks_json": [[92.03084, 36986.0], [109.9793, 24541.0], [111.99506, 13105.0], [127.99009, 18850.0], [136.99023, 73690.0], [139.00583, 127950.0], [145.95616, 142592.0], [146.00066, 61013.0], [146.96414, 17631.0], [149.04001, 58665.0], [155.00107, 516575.0], [157.95639, 179021.0], [163.96677, 638082.0], [172.96719, 294246.0], [173.50693, 15383.0], [173.95125, 25670.0], [173.97466, 222766.0], [175.96661, 26415.0], [178.01723, 464585.0], [180.03255, 13838.0], [182.01176, 108423.0], [186.98276, 774653.0], [190.97755, 43534.0], [198.94617, 336099.0], [200.96233, 30494.0], [212.00275, 22753.0], [213.9933, 128858.0], [218.9523, 26640.0], [221.02235, 12118.0], [222.03113, 12834.0], [223.03876, 132014.0], [226.96516, 14865.0], [232.00861, 308335.0], [245.96388, 122236.0], [246.97118, 31675.0], [256.99966, 41655.0], [258.00772, 138182.0], [271.01935, 68960.0], [272.02798, 110904.0], [273.035, 1123625.0], [274.04276, 16257.0], [279.98544, 298347.0], [286.99054, 64325.0], [287.99789, 19349.0], [289.03033, 15241.0], [306.99692, 72556.0], [308.00412, 68794.0], [336.99271, 19232.0]]}, {"scannumber": "2407", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5S", "inchikey": "IROINLKCQGIITA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN=c1nc([nH]c(n1)SC)NC(C)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.05116": "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4", "91.03273": "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True", "96.05572": "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True", "102.03746": "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS", "110.04619": "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5", "110.0716": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "113.0825": "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True", "116.0279": "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True", "138.07761": "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True", "144.05917": "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True", "158.04646": "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5", "158.04967": "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True", "186.08095": "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True", "200.09659": "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Terbutryn", "retention_time": 4.990861, "precursor_mz": 242.1439, "collision_energy": "", "peaks_json": [[85.05116, 4457818.0], [91.03273, 8009682.0], [96.05572, 6069758.0], [102.03746, 367626.0], [110.04619, 4165152.0], [110.0716, 444450.0], [113.0825, 1093208.0], [116.0279, 11189147.0], [138.07761, 4951850.0], [144.05917, 3781341.0], [158.04646, 408855.0], [158.04967, 34215304.0], [173.50693, 425480.0], [186.08095, 16656961.0], [200.09659, 2036050.0]]}, {"scannumber": "1232", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H7N3S", "inchikey": "WJCNZQLZVWNLKY-UHFFFAOYSA-N", "inchi": "", "smiles": "c1scc(n1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "158.07153": "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True", "170.07179": "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True", "175.03255": "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True", "202.04396": "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True"}, "num_peaks": "7", "compound_name": "Thiabendazole", "retention_time": 2.44406, "precursor_mz": 202.0437, "collision_energy": "", "peaks_json": [[92.0498, 482307.0], [131.06062, 3699935.0], [143.06068, 408061.0], [158.07153, 301732.0], [170.07179, 139529.0], [175.03255, 9873992.0], [202.04396, 3731232.0]]}, {"scannumber": "1685", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H9N4ClS", "inchikey": "HOKKPVIRMVDYPB-UHFFFAOYSA-N", "inchi": "", "smiles": "N#CN=C1SCCN1Cc1ccc(nc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"90.03403": "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True", "91.04182": "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False", "98.99973": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "126.01085": "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Thiacloprid", "retention_time": 4.159843, "precursor_mz": 253.0315, "collision_energy": "", "peaks_json": [[90.03403, 1177314.0], [91.04182, 256154.0], [98.99973, 1052050.0], [108.0446, 146293.0], [126.01085, 11655971.0], [144.02113, 633179.0]]}, {"scannumber": "1108", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H10N5O3ClS", "inchikey": "NWWZPOKUUAIXIW-UHFFFAOYSA-N", "inchi": "", "smiles": "CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"131.96729": "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True", "174.9729": "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True", "181.0547": "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S", "211.06477": "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True", "245.02655": "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True", "248.02554": "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S", "292.02722": "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Thiamethoxam", "retention_time": 2.35524, "precursor_mz": 292.0273, "collision_energy": "", "peaks_json": [[131.96729, 856494.0], [174.9729, 61417.0], [180.04681, 65222.0], [181.0547, 129376.0], [210.05699, 499700.0], [211.06477, 3262623.0], [245.02655, 33196.0], [246.0343, 359117.0], [248.02554, 112237.0], [292.02722, 584625.0]]}, {"scannumber": "2638", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H7N3S", "inchikey": "DQJCHOQLCLEDLL-UHFFFAOYSA-N", "inchi": "", "smiles": "Cc1cccc2c1n1cnnc1s2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N", "109.01101": "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True", "119.06059": "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2", "129.04501": "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True", "130.04021": "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3", "136.02161": "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True", "137.01691": "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S", "163.03258": "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True", "190.04391": "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True"}, "num_peaks": "10", "compound_name": "Tricyclazole", "retention_time": 5.514598, "precursor_mz": 190.0439, "collision_energy": "", "peaks_json": [[92.0498, 1103195.0], [109.01101, 3220386.0], [119.06059, 619856.0], [127.02138, 192273.0], [129.04501, 178061.0], [130.04021, 316945.0], [136.02161, 16492967.0], [137.01691, 212259.0], [163.03258, 14491751.0], [190.04391, 4390148.0]]}, {"scannumber": "2801", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OCl2", "inchikey": "NHOWDZOIZKMVAI-KRWDZBQOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "165.07053": "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9", "178.07843": "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "185.07138": "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True", "189.07033": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "192.02161": "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True", "192.04518": "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False", "199.0313": "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "206.07339": "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN", "216.08105": "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N", "217.06558": "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O", "219.0323": "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "225.04663": "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True", "231.0923": "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "232.99239": "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True", "235.00783": "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "238.04195": "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True", "240.05751": "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True", "241.04176": "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True", "243.09258": "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True", "250.04214": "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True", "251.02657": "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO", "252.03401": "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False", "259.00827": "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True", "259.08661": "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True", "266.03717": "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True", "267.04504": "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False", "267.06848": "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True", "268.05276": "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True", "276.03445": "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True", "277.0527": "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True", "279.06857": "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True"}, "num_peaks": "60", "compound_name": "Fenarimol", "retention_time": 6.876775, "precursor_mz": 331.0412, "collision_energy": "", "peaks_json": [[129.01041, 62692.0], [138.99483, 4713270.0], [139.00581, 348352.0], [140.02657, 87193.0], [149.01559, 101793.0], [156.06877, 160067.0], [157.07619, 145321.0], [160.97346, 447898.0], [161.97681, 363570.0], [164.0265, 120667.0], [165.07053, 109460.0], [178.07843, 118150.0], [183.0555, 74353.0], [184.06332, 56066.0], [185.07138, 63091.0], [189.07033, 2498508.0], [192.02161, 92048.0], [192.04518, 47251.0], [199.0313, 150848.0], [200.03886, 96007.0], [203.07297, 92058.0], [204.08092, 678200.0], [205.06487, 253030.0], [205.08929, 197254.0], [206.07339, 64967.0], [212.03918, 81877.0], [216.08105, 187436.0], [217.06558, 157687.0], [219.0323, 135275.0], [220.0406, 48463.0], [223.03162, 1274143.0], [224.03886, 340107.0], [225.04663, 54849.0], [231.0923, 53552.0], [232.07594, 380360.0], [232.09967, 52199.0], [232.99239, 244669.0], [233.08405, 997290.0], [235.00783, 124586.0], [238.04195, 729158.0], [240.05751, 690775.0], [241.04176, 517674.0], [241.06586, 115853.0], [242.08463, 143951.0], [243.09258, 198185.0], [250.04214, 378960.0], [251.0031, 434485.0], [251.02657, 76166.0], [251.05006, 585923.0], [252.03401, 1565574.0], [259.00827, 2379846.0], [259.08661, 47950.0], [266.03717, 318342.0], [267.04504, 216878.0], [267.06848, 215642.0], [268.05276, 3869425.0], [276.03445, 91579.0], [277.0527, 143152.0], [278.06161, 515869.0], [279.06857, 114232.0]]}, {"scannumber": "3202", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N4Cl", "inchikey": "RQDJADAKIFFEKQ-IBGZPJMESA-N", "inchi": "", "smiles": "N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl"}, "num_peaks": "9", "compound_name": "Fenbuconazole", "retention_time": 7.045859, "precursor_mz": 337.1223, "collision_energy": "", "peaks_json": [[89.03882, 491858.0], [91.05441, 1708709.0], [103.05439, 763259.0], [125.01532, 31583906.0], [128.062, 614101.0], [129.07021, 1018109.0], [139.0309, 716816.0], [155.06064, 335216.0], [163.0309, 736285.0]]}, {"scannumber": "3422", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H8N5OCl2F", "inchikey": "IJJVMEJXYNJXOJ-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"108.02471": "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True", "123.99523": "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "126.03514": "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO", "158.97679": "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2", "163.03033": "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True", "181.04097": "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O", "243.01224": "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2", "244.01985": "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO", "251.97818": "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN", "272.01474": "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False", "278.98978": "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True", "279.97287": "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True", "306.98392": "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True", "313.02911": "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True", "331.97888": "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True", "349.00613": "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True"}, "num_peaks": "22", "compound_name": "Fluquinconazole", "retention_time": 7.093534, "precursor_mz": 376.0173, "collision_energy": "", "peaks_json": [[108.02471, 848273.0], [123.99523, 983397.0], [126.03514, 85852.0], [158.97679, 294325.0], [163.03033, 1264696.0], [181.04097, 120423.0], [195.05714, 105799.0], [243.01224, 134077.0], [244.01985, 783328.0], [251.97818, 94741.0], [272.01474, 3792436.0], [278.98978, 1325774.0], [279.97287, 100928.0], [287.02576, 171499.0], [306.98392, 7738432.0], [313.02911, 148350.0], [314.03632, 96754.0], [324.99539, 291864.0], [331.97888, 91552.0], [339.01056, 449848.0], [349.00613, 731296.0], [349.98984, 271485.0]]}, {"scannumber": "1408", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H13N3OF2", "inchikey": "JWUCHKBSVLQQCO-INIZCTEOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"109.04492": "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True", "113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True", "137.03973": "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "194.05283": "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False", "195.06081": "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True", "215.0668": "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Flutriafol", "retention_time": 5.240544, "precursor_mz": 302.1111, "collision_energy": "", "peaks_json": [[109.04492, 5549990.0], [113.03991, 603136.0], [123.02199, 197823.0], [123.02419, 14667272.0], [123.03517, 2231147.0], [137.03973, 187845.0], [165.06996, 216662.0], [194.05283, 196543.0], [195.06081, 577107.0], [214.05884, 311976.0], [215.0668, 353163.0]]}, {"scannumber": "1202", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H8N2O", "inchikey": "UYJUZNLFJAWNEZ-UHFFFAOYSA-N", "inchi": "", "smiles": "c1coc(c1)c1nc2c([nH]1)cccc2", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"92.0498": "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.05279": "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False", "119.06059": "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True", "128.04956": "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True", "129.05762": "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False", "130.06528": "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True", "131.06062": "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True", "156.06877": "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False", "157.07619": "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True", "185.0714": "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Fuberidazole", "retention_time": 2.456748, "precursor_mz": 185.0715, "collision_energy": "", "peaks_json": [[92.0498, 2714348.0], [103.05439, 924742.0], [118.05279, 1356359.0], [119.06059, 1561269.0], [128.04956, 416024.0], [129.04501, 934098.0], [129.05762, 1711080.0], [130.06528, 5627980.0], [131.06062, 2006719.0], [142.05298, 1703655.0], [143.06068, 769483.0], [155.06064, 2222038.0], [156.06877, 35950644.0], [157.07619, 39653584.0], [185.0714, 6790632.0]]}, {"scannumber": "1619", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_1", "retention_time": 6.138374, "precursor_mz": 292.122, "collision_energy": "", "peaks_json": [[89.03882, 111896.0], [125.01532, 6537308.0], [138.99483, 329090.0], [139.00581, 166501.0]]}, {"scannumber": "1786", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H18N3OCl", "inchikey": "UFNOUKDBUJZYDE-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2"}, "num_peaks": "4", "compound_name": "Cyproconazole_2", "retention_time": 6.36811, "precursor_mz": 292.1225, "collision_energy": "", "peaks_json": [[89.03882, 144933.0], [125.01532, 8553550.0], [138.99483, 403028.0], [139.00581, 198856.0]]}, {"scannumber": "2657", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H19N3OCl2", "inchikey": "URDNHJIVMYZFRT-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97104": "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O", "186.97108": "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "11", "compound_name": "Diclobutrazol", "retention_time": 6.830443, "precursor_mz": 328.0983, "collision_energy": "", "peaks_json": [[122.99965, 485826.0], [125.01532, 529574.0], [137.01562, 496542.0], [158.97626, 45675696.0], [164.03891, 599051.0], [172.9556, 1689517.0], [172.99223, 1044544.0], [174.97104, 486149.0], [186.97108, 498843.0], [190.96622, 746907.0], [199.00793, 579087.0]]}, {"scannumber": "4342", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H17N3O3Cl2", "inchikey": "BQYJATMQXGBDHF-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "181.06517": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "187.03149": "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl", "215.02702": "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO", "216.03418": "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N", "223.00838": "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2", "251.0031": "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True", "264.98291": "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Difenoconazole", "retention_time": 7.351549, "precursor_mz": 406.0727, "collision_energy": "", "peaks_json": [[129.07021, 341601.0], [139.00626, 338485.0], [141.01048, 334473.0], [152.06247, 924840.0], [153.07042, 500230.0], [181.06517, 598188.0], [187.03149, 1315167.0], [188.03915, 3752594.0], [215.02702, 454036.0], [216.03418, 363614.0], [223.00838, 2665156.0], [251.0031, 32513990.0], [264.98291, 3756956.0]]}, {"scannumber": "3119", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3OCl2", "inchikey": "FBOUIAKEJMZPQG-CQSZACIVSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True", "123.00002": "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08594": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "148.08749": "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "153.07042": "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "165.01022": "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO", "166.0183": "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "170.97658": "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True", "172.95621": "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O", "172.96719": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "172.99223": "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True", "175.0313": "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl", "179.02609": "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO", "180.03384": "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N", "182.07175": "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3", "182.97643": "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True", "185.98766": "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True", "189.0215": "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2", "189.04662": "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl", "190.02985": "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO", "191.02502": "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O", "193.04185": "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO", "196.99208": "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2", "203.03725": "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2", "203.06287": "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True", "205.01678": "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O", "207.0574": "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO", "216.03247": "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True", "217.0407": "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False", "230.04839": "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3", "234.04297": "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True", "240.0096": "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True", "252.00932": "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True", "264.0097": "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3", "270.01987": "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True", "278.02554": "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True"}, "num_peaks": "52", "compound_name": "Diniconazole", "retention_time": 6.999194, "precursor_mz": 326.0832, "collision_energy": "", "peaks_json": [[87.0807, 115189.0], [110.0716, 52760.0], [123.00002, 65949.0], [136.00755, 116731.0], [137.01562, 125799.0], [141.07028, 87788.0], [143.08594, 53581.0], [145.0649, 52799.0], [148.08749, 54447.0], [150.02344, 61653.0], [153.07042, 57255.0], [154.07816, 75541.0], [158.97679, 4013011.0], [162.0233, 223821.0], [164.03891, 43958.0], [165.01022, 141964.0], [166.0183, 79777.0], [169.10155, 324107.0], [170.97658, 348553.0], [172.95621, 929271.0], [172.96719, 160833.0], [172.99223, 196389.0], [175.0313, 83110.0], [176.03931, 389366.0], [179.02609, 125863.0], [180.03384, 98155.0], [182.07175, 55824.0], [182.97643, 126111.0], [184.99236, 46623.0], [185.98766, 43685.0], [189.0215, 81465.0], [189.04662, 463062.0], [190.02985, 105876.0], [191.02502, 124599.0], [193.04185, 237565.0], [196.99208, 133380.0], [203.03725, 47288.0], [203.06287, 40626.0], [204.07076, 337511.0], [205.01678, 42726.0], [207.0574, 131489.0], [209.9998, 62865.0], [216.03247, 187324.0], [217.0407, 287524.0], [224.01547, 69804.0], [230.04839, 54464.0], [234.04297, 67828.0], [240.0096, 86885.0], [252.00932, 126391.0], [264.0097, 43206.0], [270.01987, 48934.0], [278.02554, 102202.0]]}, {"scannumber": "3124", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H13N3OClF", "inchikey": "ZMYFCFLJBGAQRS-IAGOWNOFSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "101.03878": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "113.04023": "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO", "119.04978": "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O", "121.04521": "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True", "123.02455": "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "129.04501": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Epoxiconazole", "retention_time": 6.999194, "precursor_mz": 330.0806, "collision_energy": "", "peaks_json": [[91.05464, 783917.0], [101.03878, 454726.0], [113.01572, 623551.0], [113.04023, 604178.0], [119.04978, 1591248.0], [121.04307, 362239.0], [121.04521, 27069946.0], [123.02455, 5942544.0], [123.03517, 2030362.0], [129.04501, 7068444.0], [138.99483, 468356.0], [141.01048, 1219612.0]]}, {"scannumber": "2581", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H15N3O2Cl2", "inchikey": "DWRKFAJEBUWTQM-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01532": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True", "199.00793": "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2"}, "num_peaks": "10", "compound_name": "Etaconazole", "retention_time": 6.802904, "precursor_mz": 328.0626, "collision_energy": "", "peaks_json": [[122.99965, 480348.0], [125.01532, 599928.0], [137.01562, 455760.0], [158.97626, 39434140.0], [164.03891, 610435.0], [172.9556, 1469728.0], [172.99223, 970218.0], [174.97166, 597883.0], [190.96622, 527039.0], [199.00793, 567443.0]]}, {"scannumber": "1043", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H19N3O", "inchikey": "BBXXLROWFHWFQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCc1c(O)nc(=NCC)[nH]c1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.07027": "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True", "95.06072": "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0446": "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "97.03999": "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True", "105.07019": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.07314": "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False", "109.0761": "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True", "110.06044": "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True", "110.0716": "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True", "110.09671": "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True", "112.11221": "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True", "114.06642": "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True", "120.081": "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True", "122.07138": "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True", "122.09672": "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True", "123.05569": "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True", "138.06627": "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True", "140.10709": "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "150.10286": "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True", "152.08211": "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True", "165.10242": "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True", "166.09755": "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True", "182.12912": "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True", "193.13402": "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True", "210.15997": "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Ethirimol", "retention_time": 2.246086, "precursor_mz": 210.1608, "collision_energy": "", "peaks_json": [[93.07027, 325229.0], [95.06072, 869968.0], [95.08585, 891568.0], [96.0446, 781962.0], [97.03999, 1008744.0], [98.06031, 16588468.0], [105.07019, 215544.0], [107.07314, 1858556.0], [109.0761, 345145.0], [110.06044, 242964.0], [110.0716, 341679.0], [110.09671, 170712.0], [111.07922, 353713.0], [112.11221, 261603.0], [114.06642, 269861.0], [120.081, 391118.0], [122.07138, 761007.0], [122.08405, 230087.0], [122.09672, 693029.0], [123.05569, 456004.0], [124.06344, 347297.0], [138.06627, 3057256.0], [139.07446, 2046408.0], [140.10709, 14705233.0], [150.10286, 1256237.0], [152.08211, 570565.0], [165.10242, 2897067.0], [166.09755, 407251.0], [167.10577, 1091732.0], [182.12912, 2661313.0], [193.13402, 1554662.0], [210.15997, 2414378.0]]}, {"scannumber": "2543", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H17N3OCl2", "inchikey": "STMIIPIFODONDC-AWEZNQCLSA-N", "inchi": "", "smiles": "CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.00002": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0157": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "139.00626": "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2", "146.97656": "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "153.01047": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "170.97658": "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True", "174.97166": "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True", "188.98734": "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True"}, "num_peaks": "16", "compound_name": "Hexaconazole", "retention_time": 6.793731, "precursor_mz": 314.0833, "collision_energy": "", "peaks_json": [[115.05463, 149487.0], [123.00002, 104704.0], [125.0157, 1580755.0], [129.01041, 156034.0], [136.00755, 162737.0], [139.00626, 458884.0], [146.97656, 554008.0], [149.01559, 424582.0], [150.02344, 1003022.0], [153.01047, 351412.0], [158.97679, 7629371.0], [170.97658, 545468.0], [172.99223, 112377.0], [174.97166, 740773.0], [184.99236, 690533.0], [188.98734, 151249.0]]}, {"scannumber": "3476", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H24N3OCl", "inchikey": "QTYCMDBMOLSEAM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "116.06245": "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.03134": "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "18", "compound_name": "Ipconazole", "retention_time": 7.112235, "precursor_mz": 334.1694, "collision_energy": "", "peaks_json": [[89.03882, 79221.0], [95.08585, 152078.0], [109.10148, 351087.0], [115.05463, 110112.0], [116.06245, 125067.0], [125.01532, 7756546.0], [128.06239, 168573.0], [130.078, 83461.0], [139.03134, 219182.0], [142.07797, 176298.0], [149.01559, 120448.0], [151.03107, 544953.0], [155.06064, 99629.0], [156.09335, 164234.0], [163.0309, 672001.0], [165.04663, 173374.0], [177.04655, 269267.0], [191.06258, 291856.0]]}, {"scannumber": "3161", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H22N3OCl", "inchikey": "XWPZUHJBOLQNMN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.08585": "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True", "107.08563": "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "163.0309": "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Metconazole", "retention_time": 7.017605, "precursor_mz": 320.1538, "collision_energy": "", "peaks_json": [[95.08585, 468079.0], [107.08563, 155599.0], [125.01532, 7873925.0], [128.06239, 109318.0], [139.0309, 414801.0], [141.07028, 83342.0], [142.07797, 413140.0], [151.03107, 437268.0], [156.09335, 90865.0], [163.0309, 398692.0], [165.04663, 82686.0], [177.04655, 645875.0], [191.06258, 194319.0]]}, {"scannumber": "1883", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12N2OClF", "inchikey": "SAPGTCDSBGMXCD-KRWDZBQOSA-N", "inchi": "", "smiles": "Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03991": "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO", "123.02419": "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True", "123.03554": "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2", "128.04956": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.01041": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "133.0451": "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True", "138.99483": "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00581": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "140.02657": "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN", "146.06032": "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO", "148.05606": "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "156.06824": "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2", "157.07619": "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2", "164.0265": "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True", "175.06673": "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True", "176.05058": "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True", "177.06996": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "183.0555": "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True", "183.06081": "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True", "197.07671": "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True", "203.0621": "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True", "204.08092": "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N", "205.06487": "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O", "207.06059": "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True", "209.07669": "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True", "217.0218": "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True", "219.03754": "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True", "222.07198": "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True", "223.03162": "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True", "224.08748": "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True", "225.07111": "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True", "231.03761": "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True", "232.07594": "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO", "234.07179": "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True", "235.032": "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True", "235.05521": "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO", "236.06332": "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False", "243.03766": "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True", "250.06654": "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True", "251.07462": "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False", "251.0981": "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True", "252.08234": "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True", "260.06421": "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True", "261.08243": "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True", "263.09796": "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True", "270.04846": "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Nuarimol", "retention_time": 6.452959, "precursor_mz": 315.0705, "collision_energy": "", "peaks_json": [[113.03991, 15277.0], [123.02419, 689099.0], [123.03554, 68936.0], [128.04956, 14564.0], [129.01041, 14843.0], [133.0451, 22041.0], [138.99483, 1332636.0], [139.00581, 94456.0], [140.02657, 19300.0], [146.06032, 14189.0], [148.05606, 39683.0], [149.01559, 14981.0], [155.06064, 19858.0], [156.06824, 55221.0], [157.07619, 36997.0], [164.0265, 18608.0], [175.06673, 21221.0], [176.05058, 19072.0], [177.06996, 49682.0], [183.0555, 30209.0], [183.06081, 88118.0], [184.06332, 19768.0], [184.06868, 59202.0], [196.06854, 97299.0], [197.07671, 61139.0], [203.0621, 35166.0], [204.06998, 19803.0], [204.08092, 49291.0], [205.06487, 29754.0], [207.06059, 882384.0], [208.0686, 634275.0], [209.07669, 25592.0], [217.0218, 165488.0], [219.03754, 41019.0], [222.07198, 384808.0], [223.03162, 30017.0], [223.0799, 43854.0], [224.08748, 416242.0], [225.07111, 247098.0], [225.09467, 22048.0], [231.03761, 14704.0], [232.07594, 99246.0], [234.07179, 197210.0], [235.032, 192527.0], [235.05521, 28642.0], [235.07939, 264307.0], [236.06332, 486776.0], [242.08463, 14147.0], [243.03766, 1030291.0], [250.06654, 105369.0], [251.07462, 143926.0], [251.0981, 73184.0], [252.08234, 1413294.0], [260.06421, 35847.0], [261.08243, 111553.0], [262.0907, 121243.0], [263.09796, 32958.0], [269.04013, 16405.0], [270.04846, 16960.0]]}, {"scannumber": "1764", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H20N3OCl", "inchikey": "RMOGWMIKYWRTKW-UONOGXRCSA-N", "inchi": "", "smiles": "OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.0807": "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True", "89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05439": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.0154": "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.01562": "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl"}, "num_peaks": "22", "compound_name": "Paclobutrazol", "retention_time": 6.358851, "precursor_mz": 294.1362, "collision_energy": "", "peaks_json": [[87.0807, 394679.0], [89.03882, 144548.0], [91.05441, 100589.0], [95.04928, 72012.0], [102.04659, 60868.0], [103.05439, 512214.0], [113.0154, 191248.0], [115.0543, 61507.0], [116.06211, 61856.0], [125.01532, 6037114.0], [126.01882, 85997.0], [127.01254, 4019573.0], [129.07021, 226797.0], [130.078, 602958.0], [137.01562, 331896.0], [139.0309, 780894.0], [140.99162, 137268.0], [141.00285, 65567.0], [141.01048, 108664.0], [151.03107, 202825.0], [165.04663, 986782.0], [173.50876, 86407.0]]}, {"scannumber": "2459", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H15N3Cl2", "inchikey": "WKBPZYKAUNRMKP-JTQLQIEISA-N", "inchi": "", "smiles": "CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"102.04659": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.99223": "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Penconazole", "retention_time": 6.747501, "precursor_mz": 284.0724, "collision_energy": "", "peaks_json": [[102.04659, 746383.0], [122.99965, 1405085.0], [137.01562, 2859486.0], [158.97626, 62049868.0], [172.99223, 3885430.0]]}, {"scannumber": "3131", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17N3O2Cl2", "inchikey": "STJLVHWMYQXCPB-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"122.99965": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "158.97626": "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.9556": "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "186.97108": "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True", "190.96622": "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Propiconazole", "retention_time": 6.999194, "precursor_mz": 342.0777, "collision_energy": "", "peaks_json": [[122.99965, 303053.0], [158.97626, 24240670.0], [172.9556, 1323126.0], [186.97108, 391981.0], [190.96622, 431621.0]]}, {"scannumber": "2993", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H22N3OCl", "inchikey": "PXMNMQRDXWABCY-INIZCTEOSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "103.05439": "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True", "115.0543": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06211": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "129.07021": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.06488": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "137.01562": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.0309": "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True", "143.06068": "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2", "144.09352": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "151.03107": "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True", "179.0621": "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl"}, "num_peaks": "15", "compound_name": "Tebuconazole", "retention_time": 6.933391, "precursor_mz": 308.1532, "collision_energy": "", "peaks_json": [[89.03882, 78455.0], [103.05439, 150981.0], [115.0543, 806550.0], [116.06211, 1104744.0], [125.01532, 7312966.0], [129.07021, 192428.0], [130.078, 394675.0], [133.06488, 89665.0], [137.01562, 81241.0], [139.0309, 552019.0], [143.06068, 143813.0], [144.09352, 109186.0], [151.03107, 2225088.0], [165.04663, 474739.0], [179.0621, 93619.0]]}, {"scannumber": "1845", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3OCl2F4", "inchikey": "LQDARGUHUSPFNL-QMMMGPOBSA-N", "inchi": "", "smiles": "Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"115.05463": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "149.01559": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.02344": "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3", "158.97679": "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "176.96693": "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F", "184.99236": "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True"}, "num_peaks": "6", "compound_name": "Tetraconazole", "retention_time": 6.434036, "precursor_mz": 372.0302, "collision_energy": "", "peaks_json": [[115.05463, 210733.0], [149.01559, 493803.0], [150.02344, 1143618.0], [158.97679, 15780315.0], [176.96693, 301907.0], [184.99236, 249943.0]]}, {"scannumber": "2640", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H15N3OClF3", "inchikey": "HSMVPDGQOIQYSR-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"278.05542": "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True", "346.09351": "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Triflumizole", "retention_time": 6.821252, "precursor_mz": 346.094, "collision_energy": "", "peaks_json": [[278.05542, 29552484.0], [346.09351, 955540.0]]}, {"scannumber": "2549", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H20N3OCl", "inchikey": "PPDBOQMNKNNODG-QGZVFWFLSA-N", "inchi": "", "smiles": "OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03882": "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "91.05464": "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04953": "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True", "105.04505": "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2", "105.07019": "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True", "109.06509": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.01572": "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True", "115.05463": "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True", "123.0806": "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True", "124.08866": "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False", "125.0157": "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06239": "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False", "138.99483": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.03134": "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True", "141.01048": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.07028": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.0649": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "149.01559": "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True", "151.03107": "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True", "153.06992": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06064": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "155.07307": "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "162.97058": "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O", "163.0309": "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True", "165.04663": "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True", "165.06996": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08606": "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11", "174.97041": "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O", "175.0313": "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True", "177.04655": "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True", "181.10179": "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True", "189.04662": "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True", "190.04179": "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True", "191.06258": "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "Triticonazole", "retention_time": 6.793731, "precursor_mz": 318.1369, "collision_energy": "", "peaks_json": [[89.03882, 57349.0], [91.05464, 43853.0], [95.04953, 68354.0], [95.08585, 78735.0], [105.04505, 52373.0], [105.07019, 44975.0], [109.06509, 75668.0], [109.10148, 51915.0], [113.01572, 53023.0], [115.05463, 68376.0], [123.0806, 45319.0], [124.08866, 67815.0], [125.0157, 4347652.0], [127.01254, 310325.0], [128.06239, 303332.0], [130.078, 46406.0], [138.99483, 44710.0], [139.03134, 105057.0], [141.0033, 76537.0], [141.01048, 71845.0], [141.07028, 162099.0], [142.07797, 64263.0], [145.0649, 84426.0], [149.01559, 164192.0], [150.97079, 108504.0], [151.01263, 78052.0], [151.03107, 81877.0], [152.0202, 168874.0], [152.06247, 59642.0], [153.06992, 138585.0], [154.07816, 168480.0], [155.00728, 52088.0], [155.06064, 174636.0], [155.07307, 63253.0], [155.08603, 105852.0], [156.09389, 497246.0], [160.97346, 52002.0], [161.97681, 59631.0], [162.0233, 93274.0], [162.97058, 1449389.0], [163.0309, 743940.0], [165.04663, 51233.0], [165.06996, 567265.0], [166.07343, 191274.0], [167.0768, 126513.0], [167.08606, 45824.0], [174.97041, 93433.0], [175.0313, 553302.0], [176.03931, 76155.0], [177.04655, 73758.0], [178.96568, 128779.0], [181.10179, 157033.0], [185.07611, 76498.0], [188.98663, 142622.0], [189.04662, 686868.0], [189.05568, 66741.0], [190.04179, 48399.0], [191.06258, 581232.0], [196.12456, 74697.0]]}, {"scannumber": "3229", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C43H69NO10", "inchikey": "KWVYSEWJJXXTEZ-GDMNSMANSA-N", "inchi": "", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "101.06004": "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True", "183.11732": "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True", "211.11166": "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True", "213.09132": "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Spinetoram L", "retention_time": 6.970665, "precursor_mz": 760.5021, "collision_energy": "", "peaks_json": [[85.06505, 76410.0], [87.04429, 159491.0], [95.04928, 101292.0], [97.06514, 990457.0], [98.09655, 3217928.0], [99.04415, 293676.0], [99.08067, 604833.0], [101.06004, 88798.0], [111.04435, 94328.0], [115.0755, 369305.0], [124.11241, 164399.0], [125.05997, 306356.0], [127.07556, 185334.0], [142.12299, 6861919.0], [157.08623, 113064.0], [160.13321, 150610.0], [169.10155, 133452.0], [173.50752, 93996.0], [183.11732, 117521.0], [211.11166, 121662.0], [213.09132, 89441.0]]}, {"scannumber": "3373", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C49H75NO13", "inchikey": "GCKZANITAMOIAR-XWVCPFKXSA-N", "inchi": "", "smiles": "CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.04928": "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True", "98.06031": "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO", "108.08107": "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N", "109.10148": "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True", "114.0916": "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11689": "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True", "126.09174": "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO", "140.10709": "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO", "158.11794": "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True"}, "num_peaks": "11", "compound_name": "Emamectin benzoate", "retention_time": 6.999389, "precursor_mz": 886.5328, "collision_energy": "", "peaks_json": [[95.04928, 292923.0], [98.06031, 268499.0], [108.08107, 688810.0], [109.10148, 229513.0], [114.0916, 233366.0], [119.08569, 201386.0], [123.11689, 375128.0], [126.09174, 1876739.0], [140.10709, 213152.0], [158.11794, 18414448.0], [173.50876, 230972.0]]}, {"scannumber": "1283", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H33NO", "inchikey": "RYAUSSKQMZRMAI-ALOPSCKCSA-N", "inchi": "", "smiles": "CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True", "102.09142": "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08563": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "116.10709": "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True", "117.06997": "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True", "130.1226": "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True", "132.09351": "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False", "145.10147": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True", "161.13254": "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True", "304.26379": "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True"}, "num_peaks": "14", "compound_name": "Fenpropimorph", "retention_time": 4.613603, "precursor_mz": 304.2642, "collision_energy": "", "peaks_json": [[91.05441, 1025363.0], [98.09655, 5764430.0], [102.09142, 427096.0], [105.0699, 3838997.0], [107.08563, 608609.0], [116.10709, 2962134.0], [117.06997, 1187727.0], [119.08569, 5923314.0], [130.1226, 4460902.0], [132.09351, 5501752.0], [145.10147, 350602.0], [147.11678, 29169826.0], [161.13254, 881881.0], [304.26379, 2555976.0]]}, {"scannumber": "4501", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H24O4Cl2", "inchikey": "DTDSAWVUFPGDMX-UHFFFAOYSA-N", "inchi": "", "smiles": "CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"313.03952": "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True", "411.11246": "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Spirodiclofen", "retention_time": 7.279784, "precursor_mz": 411.1127, "collision_energy": "", "peaks_json": [[313.03357, 548684.0], [313.03952, 12618725.0], [411.11246, 2380661.0]]}, {"scannumber": "2899", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C41H65NO10", "inchikey": "SRJQTHAZUNRMPR-SFGMUSMWSA-N", "inchi": "", "smiles": "CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.06505": "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True", "95.08585": "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True", "97.06514": "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True", "101.05976": "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True", "113.05991": "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True", "129.09106": "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "145.08598": "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True", "155.08551": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "183.08075": "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True", "197.09599": "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True", "199.07574": "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2", "201.0916": "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True", "225.09103": "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True"}, "num_peaks": "24", "compound_name": "Spinosad", "retention_time": 6.884336, "precursor_mz": 732.4695, "collision_energy": "", "peaks_json": [[85.06505, 290872.0], [95.08585, 281431.0], [97.06514, 4107321.0], [98.09655, 11811636.0], [99.04415, 1980639.0], [99.08067, 1702591.0], [101.05976, 1777858.0], [113.05991, 355791.0], [115.0755, 428942.0], [124.11241, 549097.0], [125.05997, 1372437.0], [129.09106, 504378.0], [142.12299, 24420248.0], [145.08598, 799808.0], [155.08551, 1085827.0], [157.08623, 650576.0], [160.13321, 457492.0], [169.10155, 538427.0], [173.50937, 310025.0], [183.08075, 246373.0], [197.09599, 753984.0], [199.07574, 416158.0], [201.0916, 354498.0], [225.09103, 339682.0]]}, {"scannumber": "1978", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H27NO5", "inchikey": "CLSVJBIHYWPGQY-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"117.07031": "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.08569": "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True", "131.08598": "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True", "143.08594": "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.06535": "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "145.10147": "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True", "147.08087": "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "155.08603": "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11", "157.10155": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "160.11253": "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True", "169.10155": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.06003": "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True", "173.09608": "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O", "183.11732": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "188.10699": "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True", "197.13313": "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17", "207.11739": "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15", "216.10236": "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True", "225.12729": "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O", "244.13345": "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True", "253.12317": "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2", "270.14972": "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True", "302.17508": "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True"}, "num_peaks": "25", "compound_name": "Spirotetramat", "retention_time": 6.637813, "precursor_mz": 374.1972, "collision_energy": "", "peaks_json": [[117.07031, 3145654.0], [119.08569, 1788706.0], [131.08598, 559926.0], [143.08594, 1443391.0], [145.06535, 755443.0], [145.10147, 3741174.0], [147.08087, 660014.0], [155.08603, 1939864.0], [157.10155, 488130.0], [160.11253, 518572.0], [169.10155, 615151.0], [173.06003, 2045691.0], [173.09608, 1047769.0], [182.10933, 614118.0], [183.11732, 922964.0], [188.10699, 1101991.0], [192.09375, 469162.0], [197.13313, 1231311.0], [207.11739, 667038.0], [216.10236, 45921764.0], [225.12729, 615992.0], [244.13345, 5845476.0], [253.12317, 483222.0], [270.14972, 5260680.0], [302.17508, 467268.0]]}, {"scannumber": "2785", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C42H69NO10", "inchikey": "GOENIMGKWNZVDA-RWGFPKGXSA-N", "inchi": "", "smiles": "CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.04429": "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True", "95.04928": "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True", "97.06488": "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True", "98.09655": "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True", "99.04415": "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True", "99.08067": "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True", "115.0755": "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True", "124.11241": "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N", "125.05997": "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True", "127.07556": "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True", "142.12299": "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True", "157.08623": "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True", "157.10155": "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True", "160.13321": "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True", "171.11707": "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True", "199.11194": "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True", "203.10715": "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True", "217.12222": "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True"}, "num_peaks": "19", "compound_name": "Spinetoram J", "retention_time": 6.875065, "precursor_mz": 748.4996, "collision_energy": "", "peaks_json": [[87.04429, 367892.0], [95.04928, 288081.0], [97.06488, 2777411.0], [98.09655, 8992013.0], [99.04415, 801171.0], [99.08067, 1598443.0], [111.04435, 203657.0], [115.0755, 975367.0], [124.11241, 446241.0], [125.05997, 894301.0], [127.07556, 507677.0], [142.12299, 18851726.0], [157.08623, 430463.0], [157.10155, 1058798.0], [160.13321, 524113.0], [171.11707, 230127.0], [199.11194, 246050.0], [203.10715, 581698.0], [217.12222, 236328.0]]}, {"scannumber": "1646", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H24N4F6", "inchikey": "IQVNEKKDSLOHHK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.09703": "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N", "97.07668": "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2", "102.04713": "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6", "109.07671": "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2", "111.09241": "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2", "112.08799": "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3", "113.10799": "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2", "126.10352": "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3", "128.1188": "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True", "151.03604": "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True", "153.11414": "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True", "159.04243": "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3", "163.12367": "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2", "171.04259": "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3", "178.04718": "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N", "183.04219": "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True", "196.0376": "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True", "198.05374": "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N", "209.05803": "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True", "213.06461": "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2", "218.05339": "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3", "223.04858": "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True", "225.06474": "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2", "238.05968": "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True", "239.08025": "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True", "247.08057": "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4", "253.14586": "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True", "255.08643": "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True", "267.08603": "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True", "281.12677": "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2", "295.14307": "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2", "298.08517": "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True", "298.15424": "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3", "299.09323": "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4", "307.14276": "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2", "323.14941": "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True", "328.07541": "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N", "334.15344": "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True", "348.08228": "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True", "366.07346": "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N", "495.20059": "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4"}, "num_peaks": "48", "compound_name": "Hydramethylnon", "retention_time": 6.67979, "precursor_mz": 495.1986, "collision_energy": "", "peaks_json": [[86.09703, 592073.0], [97.07668, 1102254.0], [102.04713, 162761.0], [109.07671, 152336.0], [111.09241, 210434.0], [112.08799, 1438576.0], [112.1001, 1334338.0], [113.10799, 1043525.0], [126.10352, 2018271.0], [127.11132, 687935.0], [128.1188, 2868988.0], [151.03604, 3123530.0], [153.11414, 318101.0], [159.04243, 1900688.0], [163.12367, 266550.0], [169.04726, 264978.0], [171.04259, 9972201.0], [178.04718, 949330.0], [183.04219, 978938.0], [196.0376, 218268.0], [198.05374, 693364.0], [209.05803, 231723.0], [213.06461, 1076938.0], [214.04874, 274804.0], [218.05339, 138241.0], [223.04858, 173264.0], [225.06474, 1428863.0], [238.05968, 4320120.0], [239.08025, 155000.0], [247.08057, 319312.0], [253.14586, 318558.0], [255.08643, 272181.0], [267.08603, 1563035.0], [270.13541, 250539.0], [281.12677, 392614.0], [295.14307, 440522.0], [298.08517, 500719.0], [298.15424, 170519.0], [299.09323, 317366.0], [307.14276, 192450.0], [323.14941, 13337730.0], [328.07541, 186287.0], [334.15344, 701456.0], [348.08228, 404641.0], [353.0658, 262110.0], [366.07346, 193709.0], [368.08932, 5815862.0], [495.20059, 2433116.0]]}, {"scannumber": "742", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_1", "retention_time": 0.8035756, "precursor_mz": 209.129, "collision_energy": "", "peaks_json": [[120.05733, 176701.0], [122.06016, 1917070.0], [136.07611, 928093.0], [137.08363, 8823033.0], [152.10725, 186336.0]]}, {"scannumber": "1198", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H16N2O2", "inchikey": "IMIDOCRTMDIQIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1ccc(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"120.05733": "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False", "122.06016": "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO", "136.07611": "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True", "137.08363": "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False", "152.10725": "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Aminocarb_2", "retention_time": 1.13997, "precursor_mz": 209.129, "collision_energy": "", "peaks_json": [[120.05733, 247123.0], [122.06016, 2666029.0], [136.07611, 1253139.0], [137.08363, 12201258.0], [152.10725, 242082.0]]}, {"scannumber": "687", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_1", "retention_time": 0.7535679, "precursor_mz": 189.1603, "collision_energy": "", "peaks_json": [[86.0966, 201548.0], [102.05516, 5038638.0]]}, {"scannumber": "1108", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H20N2O2", "inchikey": "WZZLDXDUQPOXNW-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCOC(=NCCCN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.0966": "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True", "102.05516": "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Propamocarb_2", "retention_time": 1.081971, "precursor_mz": 189.1603, "collision_energy": "", "peaks_json": [[86.0966, 107829.0], [102.05516, 2507023.0]]}, {"scannumber": "711", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "118.04142": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "13", "compound_name": "Formetanate_1", "retention_time": 0.7730471, "precursor_mz": 222.1239, "collision_energy": "", "peaks_json": [[93.03365, 1796.0], [107.04935, 1981.0], [111.04435, 82262.0], [118.04142, 1927.0], [120.04462, 150907.0], [121.03984, 67610.0], [122.06016, 5909.0], [122.75254, 1678.0], [150.98424, 1930.0], [165.1024, 143887.0], [173.50876, 2616.0], [200.05632, 2056.0], [208.52768, 2170.0]]}, {"scannumber": "1161", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15N3O2", "inchikey": "MYPKGPZHHQEODQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cccc(c1)N=CN(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05441": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.03365": "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True", "107.04935": "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True", "111.04435": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06996": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.04177": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "120.04462": "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True", "121.03984": "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O", "122.06016": "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True", "124.07605": "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True", "135.04427": "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2", "145.06488": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "165.1024": "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True"}, "num_peaks": "15", "compound_name": "Formetanate_2", "retention_time": 1.13043, "precursor_mz": 222.1239, "collision_energy": "", "peaks_json": [[91.05441, 6330.0], [93.03365, 27201.0], [107.04935, 4024.0], [111.04435, 131558.0], [115.05429, 3711.0], [117.06996, 5571.0], [118.04177, 4476.0], [120.04462, 274740.0], [121.03984, 113412.0], [122.06016, 7843.0], [124.07605, 4049.0], [135.04427, 4178.0], [145.06488, 3067.0], [164.95049, 3848.0], [165.1024, 263802.0]]}, {"scannumber": "1328", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H18N2O2", "inchikey": "YNEVBPNZHBAYOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"134.07283": "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False", "136.07611": "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO", "150.092": "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True", "151.09932": "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False", "166.12282": "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Mexacarbate", "retention_time": 1.682191, "precursor_mz": 223.1443, "collision_energy": "", "peaks_json": [[134.07283, 2632951.0], [136.07611, 26036728.0], [150.092, 1572118.0], [151.09932, 54847764.0], [166.12282, 1541928.0]]}, {"scannumber": "3999", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H21N2OCl", "inchikey": "OGYFATSSENRIKG-UHFFFAOYSA-N", "inchi": "", "smiles": "Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"89.03881": "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True", "94.06543": "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True", "106.06545": "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True", "125.01532": "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True"}, "num_peaks": "5", "compound_name": "Monceren", "retention_time": 7.14553, "precursor_mz": 329.1426, "collision_energy": "", "peaks_json": [[89.03881, 550831.0], [94.06543, 635265.0], [106.06545, 446416.0], [125.01307, 512150.0], [125.01532, 37442116.0]]}, {"scannumber": "2271", "precursortype": "[M+H]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H16N2O4", "inchikey": "WZJZMXBKUWKXTQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O", "authors": "Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)", "instrument": "LC Orbitrap Fusion Tribrid MS", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "154.04993": "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True", "182.08162": "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True"}, "num_peaks": "3", "compound_name": "Desmedipham", "retention_time": 6.430396, "precursor_mz": 301.1192, "collision_energy": "", "peaks_json": [[136.03947, 1773399.0], [154.04993, 1002798.0], [182.08162, 6480130.0]]}, {"scannumber": "2458", "precursortype": "[M+H]+", "ionmode": "positive", "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", "instrumenttype": "LC-ESI-Orbitrap", "ionization": "ESI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"136.03947": "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True", "168.06587": "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"}, "num_peaks": "2", "compound_name": "Phenmedipham", "retention_time": 6.570995, "precursor_mz": 301.1185, "collision_energy": "", "peaks_json": [[136.03947, 2596929.0], [168.06587, 7038054.0]]}], "queries": [{"ionmode": "negative", "spectrumtype": "Centroid", "num_peaks": "45", "compound_name": "C019", "retention_time": 688.11, "retention_index": 4135.446429, "peaks_json": [[70.261357375322, 1769331.0], [82.0777101637279, 1721684.0], [92.0256956423549, 1063403.0], [104.057597689888, 2564581.0], [106.07773010104, 1697865.0], [118.073139793174, 3070732.0], [135.080430341161, 1465718.0], [144.946939559008, 1208427.0], [145.046705119092, 2856482.0], [164.985419247789, 16217649.0], [179.033979756352, 10865004.0], [180.980322946522, 4830502.0], [191.070496682473, 3188459.0], [192.078428243192, 3993484.0], [194.04893073403, 5942766.0], 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test4_out.json Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "similarity_function": {"__Similarity__": "NeutralLossesCosine", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0, "ignore_peaks_above_precursor": true}, "is_symmetric": true, "references": [{"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03855": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "249.07072": "Theoretical 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"C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "collision_energy": "70eV", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "collision_energy": "70eV", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02293": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "collision_energy": "70eV", "peaks_json": [[74.01509, 295758.0], [75.02295, 509657.0], [76.03075, 1635356.0], [76.53242, 205544.0], [86.01508, 191522.0], [87.02293, 327509.0], [98.01508, 227977.0], [126.04635, 562426.0], [150.04636, 1619866.0], [151.05418, 1937000.0], [152.06194, 9114349.0], [153.06969, 18918992.0], [154.07741, 12248891.0], [155.0808, 1483779.0], [165.06972, 206834.0], [167.08536, 417705.0], [169.06462, 800183.0], [179.0602, 516826.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "collision_energy": "70eV", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "collision_energy": "70eV", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "collision_energy": "70eV", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "inchi": "", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "collision_energy": "70eV", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "inchi": "", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "collision_energy": "70eV", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03859": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "223.05458": "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7", "225.07063": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07106": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "collision_energy": "70eV", "peaks_json": [[112.03078, 92832.0], [113.03859, 111932.0], [124.03081, 93226.0], [126.04643, 123459.0], [126.5481, 43989.0], [222.04648, 29360.0], [223.05458, 29402.0], [224.06206, 107836.0], [225.04291, 45245.0], [225.07063, 30771.0], [226.07773, 74947.0], [249.07106, 46911.0], [250.07774, 435201.0], [252.09328, 2652227.0], [253.0966, 577732.0], [254.09994, 44174.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03858": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03863": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "225.0706": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07095": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "collision_energy": "70eV", "peaks_json": [[112.03078, 43044.0], [113.03858, 75085.0], [124.03078, 45022.0], [125.03863, 78398.0], [126.04642, 94362.0], [126.5481, 27102.0], [222.04645, 16068.0], [224.06206, 60746.0], [225.04289, 19883.0], [225.0706, 22970.0], [226.07776, 28424.0], [248.06213, 85720.0], [249.07095, 36042.0], [250.07776, 357881.0], [251.08008, 71136.0], [252.09329, 1507960.0], [253.09663, 333537.0], [254.09987, 34334.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "273.07108": "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9", "276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "collision_energy": "70eV", "peaks_json": [[95.08554, 20412.0], [124.03075, 22679.0], [125.03858, 16093.0], [136.03075, 39462.0], [136.53239, 12619.0], [137.03859, 85814.0], [137.54018, 11865.0], [138.04637, 50505.0], [138.54802, 24913.0], [225.04285, 90200.0], [227.02208, 36290.0], [239.09486, 10575.0], [248.06212, 22915.0], [265.01981, 10364.0], [266.99915, 13104.0], [272.06207, 55232.0], [273.07108, 19727.0], [274.07782, 190377.0], [275.08582, 65296.0], [276.09332, 1030151.0], [277.09662, 241507.0], [300.06079, 11698.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03861": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.0386": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03862": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "collision_energy": "70eV", "peaks_json": [[112.03078, 35542.0], [113.03861, 57361.0], [124.03078, 50346.0], [125.0386, 90574.0], [126.04641, 48964.0], [137.03862, 111686.0], [137.54018, 35297.0], [138.04643, 203273.0], [138.54787, 45930.0], [139.05423, 182813.0], [139.55591, 42422.0], [209.01161, 45566.0], [248.06212, 52585.0], [250.07777, 82835.0], [252.09337, 49835.0], [274.07788, 170654.0], [275.08099, 59949.0], [276.09341, 448922.0], [277.0958, 79173.0], [278.10898, 3045891.0], [279.11237, 717099.0], [280.11584, 67309.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "88.03069": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "95.0491": "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06203": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "116.06201": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06471": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "129.01012": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00565": "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "176.06165": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "collision_energy": "70eV", "peaks_json": [[70.07758, 1205.0], [73.04679, 1618.0], [74.01508, 6661.0], [75.02293, 13629.0], [78.0464, 5633.0], [79.05421, 6749.0], [79.92561, 4789.0], [81.52682, 3711.0], [81.92353, 1082.0], [82.53467, 1126.0], [88.03069, 1627.0], [93.9413, 1127.0], [95.0491, 2073.0], [95.08553, 2939.0], [98.01522, 1558.0], [103.0542, 2460.0], [104.06203, 1110.0], [106.07768, 1781.0], [107.04919, 1401.0], [112.00734, 1397.0], [116.06201, 2173.0], [118.99774, 1106.0], [119.08553, 1127.0], [120.97711, 1315.0], [121.06471, 2671.0], [123.11658, 1300.0], [126.04638, 2864.0], [129.01012, 5372.0], [133.01318, 2948.0], [135.0625, 2520.0], [135.1167, 2172.0], [138.99445, 45070.0], [139.00565, 8682.0], [140.9915, 26059.0], [142.00615, 1749.0], [147.08018, 2601.0], [150.04419, 2930.0], [153.00326, 1740.0], [155.08543, 1849.0], [159.11668, 1461.0], [163.05411, 13876.0], [164.06198, 9135.0], [168.08856, 1454.0], [169.03448, 2253.0], [171.95169, 1244.0], [175.14772, 1364.0], [176.06165, 9902.0], [196.97522, 1360.0], [199.03062, 14723.0], [221.08421, 2564.0], [223.06361, 1133.0], [225.04277, 7546.0], [228.02126, 3568.0], [229.00108, 2533.0], [230.99824, 1117.0], [251.00234, 104885.0], [251.85996, 1664.0], [252.99939, 65587.0], [254.00272, 10181.0], [265.0195, 1496.0], [266.99884, 2730.0], [281.05069, 2669.0], [299.06149, 3239.0], [324.98612, 1665.0], [359.02802, 1144.0], [360.0278, 1064.0], [387.00278, 1743.0], [401.05405, 1386.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08551": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "143.08542": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06461": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "26", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "collision_energy": "70eV", "peaks_json": [[71.08551, 165195.0], [74.01508, 132161.0], [75.02605, 76412.0], [76.03075, 189457.0], [77.03854, 2828210.0], [78.04192, 184114.0], [95.04913, 741441.0], [96.05244, 51218.0], [105.03347, 4731062.0], [106.0368, 312683.0], [107.08548, 75829.0], [126.04633, 59227.0], [143.08542, 59751.0], [151.02399, 81842.0], [152.0619, 408670.0], [153.06973, 269014.0], [154.07753, 163239.0], [165.06975, 87444.0], [169.06461, 89550.0], [171.11665, 96789.0], [181.06461, 2793537.0], [182.07237, 3111469.0], [183.07573, 414740.0], [223.06351, 69496.0], [227.02197, 62326.0], [299.06146, 94478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04632": "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03848": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04635": "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04905": "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "109.06468": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05405": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "153.06952": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.0696": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08519": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "195.08009": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "collision_energy": "70eV", "peaks_json": [[77.03848, 637746.0], [78.04632, 54478.0], [89.03848, 232060.0], [90.04635, 66496.0], [91.05412, 1468510.0], [92.05748, 110229.0], [95.04905, 221257.0], [96.03372, 103955.0], [105.03339, 718545.0], [106.03673, 59021.0], [109.06468, 343607.0], [115.05405, 64684.0], [119.04899, 4571288.0], [120.05232, 387036.0], [152.06174, 206442.0], [153.06952, 120073.0], [164.06168, 48032.0], [165.0696, 296941.0], [166.07284, 70774.0], [167.08519, 101912.0], [181.06439, 2728311.0], [182.06775, 379502.0], [195.08009, 108307.0], [196.08788, 789222.0], [197.09122, 114580.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "78.91777": "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br", "116.93339": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "138.91742": "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br", "140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "158.9437": "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO", "194.84375": "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2", "198.83971": "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "224.85535": "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O", "302.76596": "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "85", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "collision_energy": "70eV", "peaks_json": [[72.08886, 13064.0], [74.01511, 9621.0], [77.03856, 32167.0], [78.91777, 16718.0], [79.05422, 58824.0], [80.91577, 27550.0], [81.06988, 13820.0], [82.07769, 37606.0], [83.08549, 15743.0], [86.10449, 13020.0], [90.01006, 34871.0], [91.05424, 86976.0], [92.06204, 56863.0], [93.0699, 267355.0], [94.04133, 31807.0], [95.08553, 36179.0], [96.09334, 15184.0], [97.10117, 15355.0], [107.0855, 90059.0], [108.09332, 12041.0], [109.10118, 20245.0], [110.10893, 12902.0], [111.11681, 14800.0], [115.92555, 13025.0], [116.04942, 16767.0], [116.93339, 18978.0], [117.06982, 16711.0], [117.92346, 10616.0], [118.06501, 26323.0], [118.9314, 17413.0], [119.08547, 15368.0], [121.1011, 12148.0], [122.10892, 58838.0], [125.13243, 20715.0], [128.06198, 9673.0], [130.06497, 10507.0], [132.09325, 8587.0], [138.91742, 11632.0], [139.92552, 14985.0], [140.93335, 235620.0], [141.93677, 35524.0], [142.93132, 228564.0], [143.08545, 6890.0], [143.93459, 18952.0], [144.09325, 7202.0], [149.04477, 10957.0], [154.07745, 7390.0], [157.93604, 20018.0], [158.9437, 14518.0], [159.93404, 21665.0], [160.9418, 15633.0], [169.10104, 19041.0], [169.93597, 46905.0], [171.93398, 52591.0], [184.12454, 11352.0], [185.13236, 11329.0], [194.84375, 9627.0], [196.84166, 17378.0], [198.83971, 9209.0], [209.01148, 10219.0], [209.13217, 7603.0], [219.85167, 29381.0], [220.85945, 73926.0], [221.84961, 51818.0], [222.85744, 116586.0], [223.84756, 31566.0], [224.85535, 58582.0], [225.04277, 9999.0], [247.84653, 53226.0], [248.85477, 21335.0], [249.84448, 114206.0], [250.85266, 42020.0], [251.84236, 70157.0], [252.8506, 23418.0], [253.8578, 6994.0], [300.768, 16119.0], [302.76596, 16880.0], [327.77258, 219979.0], [328.77554, 19358.0], [329.77054, 674159.0], [330.77386, 48668.0], [331.76843, 631579.0], [332.77176, 44568.0], [333.76639, 208218.0], [334.76987, 12847.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "inchi": "", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "90.03374": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "111.99465": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "139.98952": "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False", "142.0052": "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "collision_energy": "70eV", "peaks_json": [[70.07762, 1519.0], [72.08874, 7534.0], [72.98383, 10397.0], [78.91771, 2501.0], [80.06195, 1467.0], [81.0698, 14405.0], [82.07758, 1590.0], [82.53455, 1148.0], [86.10443, 6354.0], [87.04401, 3042.0], [89.03846, 5235.0], [90.03374, 9092.0], [93.94112, 2747.0], [94.04125, 5645.0], [96.09324, 9043.0], [96.98386, 33627.0], [98.98094, 5844.0], [99.08028, 1767.0], [99.11669, 5294.0], [100.12, 1097.0], [106.07764, 3461.0], [108.09319, 1158.0], [110.10886, 6545.0], [111.99465, 2650.0], [113.13227, 9708.0], [118.07741, 2303.0], [121.10098, 1387.0], [122.1088, 1776.0], [123.11662, 1916.0], [123.9947, 58628.0], [125.00256, 5343.0], [125.99171, 21401.0], [127.05412, 1267.0], [127.148, 6527.0], [132.96051, 14383.0], [134.95746, 10229.0], [138.14004, 1057.0], [139.05399, 1565.0], [139.14784, 2972.0], [139.98952, 1611.0], [142.0052, 3255.0], [147.11653, 3342.0], [147.97133, 20218.0], [149.13222, 2859.0], [149.96834, 14443.0], [150.14003, 1526.0], [151.96526, 1042.0], [153.02039, 2533.0], [153.16336, 993.0], [156.09297, 5180.0], [159.11659, 3017.0], [159.97116, 21720.0], [160.12431, 1207.0], [161.96817, 11623.0], [163.14796, 922.0], [169.10082, 17437.0], [170.10443, 1813.0], [174.12767, 1171.0], [175.9661, 91344.0], [176.96936, 2540.0], [177.96314, 50607.0], [179.17888, 1005.0], [179.96002, 5775.0], [184.08792, 4477.0], [185.13203, 3893.0], [189.16328, 1707.0], [189.96899, 5264.0], [191.08481, 2848.0], [192.00021, 1659.0], [195.11664, 1056.0], [197.04445, 1488.0], [198.13983, 4526.0], [205.96413, 50645.0], [206.96736, 940.0], [207.96118, 32753.0], [208.0316, 2379.0], [209.13228, 1133.0], [209.95816, 1972.0], [210.01059, 3054.0], [211.06015, 4292.0], [217.19478, 1854.0], [229.19513, 1241.0], [231.21069, 1170.0], [232.21797, 4434.0], [266.99866, 4275.0], [285.00928, 5158.0], [325.98483, 988.0], [329.01407, 1954.0], [330.95914, 1905.0], [416.10773, 1365.0], [418.99442, 2957.0], [429.0878, 2453.0], [475.07263, 1159.0], [535.10876, 952.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06192": "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False", "187.05421": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "collision_energy": "70eV", "peaks_json": [[81.52688, 156138.0], [82.53469, 149017.0], [87.02295, 80414.0], [93.52692, 194930.0], [94.53471, 563090.0], [95.03639, 154028.0], [96.03387, 133162.0], [108.03385, 81225.0], [115.05428, 76529.0], [139.0542, 113921.0], [150.04642, 119362.0], [151.05411, 64375.0], [152.062, 120785.0], [162.04634, 80253.0], [163.05417, 339482.0], [164.06197, 278118.0], [165.06982, 1216416.0], [166.07321, 178307.0], [176.06192, 211960.0], [187.05421, 331565.0], [188.06201, 276368.0], [189.06987, 2666388.0], [190.07762, 1522730.0], [191.0854, 5124996.0], [192.09314, 6308095.0], [193.09648, 951522.0], [194.09988, 73655.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "99.04417": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.99739": "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11", "132.96074": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.98941": "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "172.96693": "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "192.98048": "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2", "200.97318": "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2", "217.00513": "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "93", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "collision_energy": "70eV", "peaks_json": [[73.04685, 16633.0], [74.01516, 13175.0], [75.02615, 14958.0], [76.03084, 2431.0], [77.03861, 3137.0], [79.0543, 13330.0], [79.92556, 1179.0], [80.91583, 4514.0], [81.06997, 2815.0], [81.92362, 2482.0], [83.08562, 8252.0], [85.99185, 17787.0], [87.04412, 13473.0], [89.03864, 4033.0], [92.05759, 4560.0], [93.94132, 1246.0], [97.9918, 1979.0], [99.04417, 4352.0], [101.05977, 6972.0], [108.98403, 12560.0], [109.1012, 3077.0], [113.98679, 17617.0], [114.99461, 28853.0], [115.05424, 2524.0], [115.9839, 2684.0], [116.06207, 2004.0], [116.99161, 10363.0], [117.06992, 1298.0], [118.07759, 1860.0], [119.08554, 1861.0], [121.06488, 2984.0], [129.06981, 1717.0], [131.0856, 1295.0], [131.99739, 2103.0], [132.96074, 5163.0], [133.10126, 1305.0], [136.0883, 1223.0], [141.0697, 2440.0], [142.98941, 9641.0], [143.1067, 7522.0], [145.96848, 47289.0], [147.06569, 2189.0], [147.96553, 37978.0], [148.96875, 1227.0], [149.96256, 6569.0], [152.06203, 2854.0], [155.04933, 13762.0], [157.12207, 2282.0], [161.96344, 3200.0], [162.02301, 8798.0], [163.9605, 3363.0], [165.06985, 2684.0], [169.03465, 2190.0], [171.95177, 1154.0], [172.96693, 2603.0], [173.94983, 2545.0], [178.07754, 1113.0], [181.06474, 2727.0], [183.08048, 3810.0], [184.0882, 1266.0], [185.15334, 1211.0], [189.01002, 12766.0], [192.98048, 1117.0], [193.04993, 1148.0], [195.9839, 1406.0], [196.97514, 1406.0], [197.13252, 1603.0], [200.97318, 1653.0], [208.03184, 1515.0], [211.06055, 4096.0], [217.00513, 6298.0], [218.01298, 76295.0], [219.01636, 12735.0], [220.01001, 31464.0], [221.0136, 5755.0], [239.09511, 4953.0], [241.09172, 1803.0], [241.21603, 1715.0], [251.97409, 17726.0], [252.98207, 27700.0], [253.97113, 13178.0], [254.97897, 19161.0], [255.2321, 7201.0], [265.01981, 1155.0], [266.99933, 2349.0], [283.0307, 3000.0], [287.00674, 2282.0], [287.95074, 105160.0], [288.95429, 9821.0], [289.94778, 99377.0], [290.95123, 15124.0], [291.94488, 25350.0], [400.98502, 2332.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03082": "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03864": "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04651": "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "91.04177": "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False", "92.04958": "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True", "93.05743": "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False", "94.04144": "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04927": "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.07001": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05433": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04771": "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False", "120.05561": "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "128.0621": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06523": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06044": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "166.06523": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08086": "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "182.0601": "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "collision_energy": "70eV", "peaks_json": [[76.03082, 15009.0], [77.03864, 33079.0], [78.04651, 48189.0], [91.04177, 73799.0], [92.04958, 85947.0], [93.05743, 117864.0], [94.04144, 13541.0], [95.04927, 12490.0], [105.07001, 20705.0], [115.05433, 23509.0], [119.04771, 15500.0], [120.05561, 29154.0], [128.0621, 18543.0], [130.06523, 11866.0], [141.06995, 20135.0], [154.06519, 142192.0], [155.06044, 34708.0], [166.06523, 15144.0], [167.07303, 129768.0], [168.08078, 249176.0], [169.08423, 47360.0], [180.08086, 15626.0], [182.0601, 28026.0], [196.07574, 145844.0], [197.07906, 23997.0], [224.08197, 120301.0], [225.0898, 1182014.0], [226.04201, 13272.0], [226.09306, 178902.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04649": "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06997": "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "89.03864": "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "92.06214": "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04143": "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04648": "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False", "103.05432": "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True", "104.06216": "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "107.08559": "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10125": "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.0387": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "120.05718": "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False", "121.10126": "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True", "122.07273": "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False", "127.05426": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False", "133.06486": "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True", "134.10901": "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False", "139.05428": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "146.07269": "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False", "147.08049": "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "159.0805": "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07779": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.0648": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08548": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "185.1326": "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17", "189.06982": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.08557": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10118": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "195.11682": "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "199.14818": "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True", "209.13272": "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "213.12762": "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True", "221.13269": "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17", "223.14825": "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19", "225.12749": "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "253.15889": "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "collision_energy": "70eV", "peaks_json": [[75.02613, 11373.0], [76.03079, 16087.0], [77.03863, 54017.0], [78.04649, 22865.0], [79.0543, 64085.0], [81.06997, 15148.0], [83.08556, 10080.0], [89.03864, 49966.0], [90.04641, 5802.0], [91.05433, 135182.0], [92.06214, 34007.0], [93.07002, 73428.0], [94.04143, 43089.0], [95.08562, 72691.0], [96.03384, 16227.0], [96.08894, 7883.0], [102.04648, 27576.0], [103.05432, 26634.0], [104.06216, 11120.0], [105.06999, 206161.0], [106.0778, 88693.0], [107.08559, 39853.0], [108.09341, 58614.0], [109.10125, 15300.0], [113.0387, 5968.0], [115.05432, 287582.0], [116.06212, 69272.0], [117.06991, 52335.0], [118.07776, 9759.0], [119.08562, 69386.0], [120.05718, 23857.0], [121.10126, 40877.0], [122.07273, 5077.0], [126.04635, 19433.0], [127.05426, 30656.0], [128.06213, 502466.0], [129.06993, 198636.0], [130.07784, 47603.0], [131.0856, 40646.0], [132.05708, 37991.0], [133.06486, 50197.0], [134.10901, 8960.0], [139.05428, 29530.0], [141.06995, 243143.0], [142.07779, 102914.0], [143.0856, 240917.0], [144.08899, 53147.0], [145.06488, 74720.0], [146.07269, 18668.0], [147.08049, 30500.0], [148.0883, 71357.0], [149.04494, 16092.0], [149.09615, 120414.0], [150.09953, 11086.0], [151.02422, 10148.0], [152.06206, 75947.0], [153.0699, 115826.0], [154.07773, 82011.0], [155.08554, 474694.0], [156.08894, 98898.0], [157.06482, 212754.0], [158.06822, 26747.0], [159.0805, 8626.0], [162.10411, 13263.0], [164.062, 5303.0], [165.06993, 118712.0], [166.07779, 45833.0], [167.08554, 68308.0], [168.09334, 86395.0], [169.0648, 22206.0], [169.10121, 380428.0], [170.10907, 197125.0], [171.08046, 178555.0], [172.0883, 99010.0], [173.09174, 10575.0], [178.0778, 33904.0], [179.08548, 42346.0], [180.09348, 19040.0], [181.10112, 78620.0], [182.1091, 30888.0], [183.11685, 283506.0], [184.12019, 76726.0], [185.1326, 37217.0], [189.06982, 6271.0], [191.08557, 7847.0], [192.09325, 5846.0], [193.10118, 21978.0], [194.10936, 8930.0], [195.11682, 34130.0], [196.12472, 63633.0], [197.09608, 82573.0], [198.14032, 69150.0], [199.14818, 17324.0], [206.10913, 15647.0], [207.03249, 10277.0], [207.1022, 6200.0], [209.13272, 15858.0], [210.10408, 7057.0], [211.06059, 5893.0], [211.11182, 74789.0], [211.14821, 281095.0], [212.11972, 86130.0], [213.12762, 11781.0], [221.13269, 47438.0], [222.13603, 6735.0], [223.14825, 30175.0], [224.11958, 5039.0], [225.043, 13026.0], [225.12749, 32823.0], [226.17166, 102893.0], [227.02219, 7074.0], [227.17506, 15899.0], [236.15613, 10882.0], [239.14314, 254460.0], [240.14645, 47499.0], [253.15889, 13939.0], [254.16666, 369947.0], [255.16995, 72293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01825": "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N", "77.03862": "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True", "90.03394": "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06995": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06215": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.0699": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "126.01059": "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True", "128.06212": "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06993": "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "130.06517": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.08569": "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "145.06482": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "147.08044": "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True", "154.0166": "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True", "258.04285": "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O", "286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "300.06085": "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN", "314.1055": "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "collision_energy": "70eV", "peaks_json": [[76.01825, 16597.0], [77.03862, 17372.0], [79.0543, 17890.0], [90.03394, 25865.0], [91.05431, 60624.0], [98.99956, 13350.0], [103.0543, 27770.0], [105.06995, 63689.0], [115.05428, 39840.0], [116.06215, 16063.0], [117.0699, 22306.0], [119.08559, 15347.0], [126.01059, 26033.0], [128.06212, 21367.0], [129.06993, 22296.0], [130.06517, 15165.0], [131.08569, 22988.0], [133.0649, 60858.0], [144.53047, 18455.0], [145.06482, 14388.0], [147.08044, 15003.0], [149.54082, 21034.0], [154.0166, 16004.0], [258.04285, 30544.0], [260.04019, 12594.0], [286.07428, 192635.0], [287.07794, 31549.0], [288.07138, 62836.0], [300.06085, 13024.0], [307.168, 13054.0], [314.1055, 38367.0], [316.10306, 13733.0], [342.13669, 1229530.0], [343.14023, 245419.0], [344.13367, 393264.0], [345.13727, 77896.0], [357.16022, 196321.0], [358.16394, 41554.0], [359.15714, 62894.0], [360.16037, 13107.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05432": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "103.05431": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06998": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "120.05559": "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "224.08188": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True", "323.19928": "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "collision_energy": "70eV", "peaks_json": [[77.03863, 18782.0], [78.04645, 13174.0], [79.05428, 27769.0], [91.05432, 29870.0], [103.05431, 19258.0], [105.06998, 75131.0], [120.05559, 15106.0], [133.06488, 100462.0], [167.05553, 15075.0], [180.08072, 11571.0], [224.08188, 61851.0], [251.10548, 17409.0], [252.11322, 1118239.0], [253.11659, 186776.0], [254.11986, 13450.0], [323.19928, 15937.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.0072": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98404": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "109.00731": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "111.02292": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "120.98405": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "135.02278": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "168.98372": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "204.96072": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "244.93149": "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "collision_energy": "70eV", "peaks_json": [[71.98778, 6354.0], [73.04684, 6567.0], [85.0072, 3732.0], [85.06484, 4142.0], [86.0151, 8197.0], [94.04139, 4548.0], [96.98404, 3548.0], [98.01514, 5514.0], [109.00731, 5181.0], [110.01517, 10468.0], [111.02292, 4622.0], [120.46843, 15384.0], [120.98405, 7733.0], [121.46689, 14033.0], [122.46525, 3680.0], [134.01515, 8360.0], [135.02278, 9110.0], [136.03082, 3552.0], [149.04483, 4254.0], [151.02409, 4221.0], [151.9502, 9670.0], [152.94872, 11888.0], [153.06978, 4280.0], [153.94743, 6322.0], [168.98372, 5545.0], [170.99954, 66643.0], [172.00293, 7376.0], [172.9966, 21538.0], [204.96072, 15944.0], [205.96837, 22104.0], [206.95769, 12364.0], [207.96562, 14000.0], [225.04291, 4937.0], [229.00153, 5594.0], [233.96333, 7487.0], [240.93722, 99399.0], [241.94058, 9630.0], [242.93437, 94620.0], [243.93771, 11897.0], [244.93149, 28975.0], [268.97846, 5468.0], [269.94031, 6425.0], [270.92926, 4632.0], [271.93719, 6699.0], [303.90103, 260618.0], [304.90427, 34421.0], [305.8981, 334570.0], [306.90143, 42077.0], [307.89508, 156830.0], [308.89838, 20926.0], [309.89236, 33012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "109.00734": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.00729": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "132.98401": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94492": "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "180.98383": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96042": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96072": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.8985": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "collision_energy": "70eV", "peaks_json": [[73.0468, 20803.0], [74.01508, 8349.0], [75.0261, 6456.0], [77.03856, 6348.0], [78.9178, 8668.0], [79.05423, 6471.0], [80.91576, 7084.0], [83.08552, 6651.0], [85.00726, 13657.0], [89.98778, 8828.0], [90.49174, 8445.0], [91.05425, 5979.0], [98.01511, 16245.0], [107.97599, 18060.0], [108.48001, 22263.0], [108.97455, 8441.0], [109.00734, 24394.0], [109.47858, 6054.0], [109.97312, 10266.0], [117.93704, 8905.0], [119.93414, 8180.0], [119.97614, 9775.0], [121.00729, 8239.0], [122.01498, 19565.0], [125.46046, 6226.0], [125.96446, 65419.0], [126.96298, 69545.0], [127.4647, 12707.0], [127.96149, 20839.0], [131.97606, 12389.0], [132.98401, 14981.0], [133.97318, 9984.0], [141.9371, 13479.0], [142.94492, 23957.0], [143.94344, 51923.0], [143.97601, 17709.0], [144.94188, 18971.0], [146.01502, 43687.0], [147.06561, 18438.0], [149.0448, 9154.0], [160.93324, 77641.0], [161.93175, 136228.0], [162.43349, 19574.0], [162.93025, 70496.0], [163.92877, 28645.0], [165.9371, 9878.0], [167.97618, 6187.0], [178.41757, 9843.0], [178.91219, 16019.0], [179.41629, 13981.0], [179.91077, 10258.0], [179.9761, 17189.0], [180.41475, 7403.0], [180.98383, 8678.0], [181.99159, 47999.0], [182.99489, 12459.0], [183.98874, 20397.0], [195.90208, 11277.0], [196.90062, 26997.0], [197.89903, 26065.0], [198.89761, 15484.0], [204.96042, 6498.0], [209.01154, 10182.0], [215.95276, 26088.0], [216.96072, 27709.0], [217.94971, 25120.0], [218.95767, 19208.0], [225.91385, 6540.0], [227.02205, 8703.0], [227.91083, 12860.0], [234.97096, 12098.0], [251.92938, 204565.0], [252.93257, 7752.0], [253.92644, 231729.0], [254.92966, 24022.0], [255.92352, 75780.0], [256.92679, 5940.0], [257.92053, 7713.0], [281.05112, 6353.0], [285.8905, 22202.0], [286.8985, 44814.0], [287.88754, 7511.0], [288.89548, 53191.0], [289.90372, 24319.0], [290.89264, 32911.0], [299.06155, 6560.0], [321.86697, 285142.0], [322.86963, 16682.0], [323.86395, 579819.0], [324.8671, 53344.0], [325.86102, 360307.0], [326.86414, 19326.0], [327.85797, 112298.0], [329.85501, 12438.0], [356.83582, 130115.0], [358.83295, 275554.0], [359.83771, 21116.0], [360.82993, 219693.0], [361.83466, 25148.0], [362.827, 59229.0], [363.83261, 11157.0], [364.8241, 21953.0], [391.80484, 177578.0], [393.80176, 427647.0], [395.7988, 442617.0], [396.80209, 29585.0], [397.79581, 231105.0], [398.79929, 11337.0], [399.79297, 69810.0], [400.79651, 9674.0], [401.78986, 12786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98406": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98406": "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02292": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03861": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "146.9996": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "149.03857": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "54", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "collision_energy": "70eV", "peaks_json": [[74.01512, 240983.0], [75.02299, 532192.0], [85.00729, 105208.0], [86.0151, 142091.0], [87.02296, 83191.0], [92.00349, 158171.0], [93.01135, 379941.0], [93.06997, 180309.0], [94.0414, 118311.0], [94.07775, 93957.0], [95.08559, 93738.0], [96.98406, 104630.0], [98.01518, 342912.0], [99.02296, 214294.0], [106.51048, 93264.0], [108.98406, 102754.0], [109.99184, 497696.0], [110.99033, 374867.0], [122.01512, 175750.0], [123.02292, 213084.0], [124.03085, 89742.0], [125.03861, 90553.0], [146.9996, 103798.0], [147.06561, 109760.0], [149.03857, 291605.0], [150.04637, 1766477.0], [151.05412, 864407.0], [152.05749, 89527.0], [160.00737, 118048.0], [169.06474, 263277.0], [178.96474, 89327.0], [179.06033, 177086.0], [184.00746, 145972.0], [185.01515, 158052.0], [186.02303, 6019998.0], [187.02635, 805398.0], [188.02004, 1977181.0], [189.02336, 254876.0], [203.02576, 83349.0], [213.0213, 120860.0], [219.98413, 495442.0], [220.99202, 785101.0], [221.98114, 413820.0], [222.98906, 521690.0], [223.99228, 107598.0], [224.98604, 88073.0], [239.00105, 101582.0], [255.96082, 7689247.0], [256.9642, 1088212.0], [257.95782, 7290703.0], [258.96121, 963191.0], [259.9549, 2322418.0], [260.95825, 291612.0], [261.95203, 252452.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.00732": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "94.96837": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "109.00726": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.9994": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "133.00742": "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H", "142.94501": "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00723": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "180.98384": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "212.88263": "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "214.94499": "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2", "250.92181": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "320.8591": "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5", "390.79776": "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True", "425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "189", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "collision_energy": "70eV", "peaks_json": [[79.05426, 27586.0], [80.06208, 19331.0], [83.08553, 27022.0], [83.97617, 29864.0], [85.00732, 30225.0], [85.10123, 18890.0], [89.98786, 69114.0], [90.49177, 28120.0], [94.96837, 19182.0], [103.05421, 22009.0], [107.47224, 64716.0], [107.97614, 107505.0], [108.47074, 40743.0], [109.00726, 70894.0], [109.10123, 68684.0], [109.97316, 30321.0], [110.10456, 21068.0], [119.9994, 50497.0], [122.01518, 26284.0], [124.95669, 18175.0], [126.45906, 53027.0], [131.97617, 46700.0], [133.00742, 21176.0], [133.97333, 22666.0], [139.14807, 18794.0], [141.06984, 81948.0], [142.0777, 76202.0], [142.44109, 34112.0], [142.94501, 163849.0], [143.08551, 38967.0], [143.43953, 51866.0], [143.94353, 340929.0], [143.97614, 72716.0], [144.44514, 46383.0], [144.94211, 144260.0], [145.00723, 23088.0], [145.9406, 28796.0], [146.015, 76949.0], [152.06201, 48449.0], [153.06979, 136820.0], [154.07768, 69625.0], [155.08545, 297950.0], [155.97609, 71136.0], [156.09331, 114348.0], [157.97299, 19890.0], [159.92555, 45353.0], [160.92375, 75938.0], [161.13242, 69707.0], [161.92256, 41453.0], [163.14806, 73260.0], [165.06982, 202704.0], [166.07768, 42634.0], [167.08545, 180807.0], [168.09332, 101610.0], [169.10109, 694668.0], [170.10445, 142134.0], [171.11673, 137438.0], [172.12012, 37279.0], [175.14801, 19825.0], [176.1559, 41599.0], [177.16371, 40634.0], [177.91374, 268655.0], [178.4154, 33808.0], [178.91226, 133436.0], [179.08537, 136058.0], [179.41383, 55105.0], [179.9108, 389281.0], [179.97592, 55102.0], [180.09329, 54353.0], [180.41243, 54955.0], [180.9093, 118996.0], [180.98384, 56713.0], [181.10103, 173318.0], [181.90784, 46311.0], [181.97322, 32086.0], [182.10889, 26317.0], [183.11674, 509802.0], [184.12009, 112250.0], [185.13236, 114292.0], [186.13968, 44449.0], [190.07767, 38556.0], [190.1676, 838155.0], [191.08545, 36612.0], [191.93405, 26531.0], [192.09316, 50704.0], [193.10114, 94748.0], [194.10898, 45548.0], [195.11673, 140457.0], [196.12471, 36203.0], [197.13242, 189802.0], [198.14021, 94421.0], [199.14803, 309461.0], [200.15596, 67829.0], [201.9135, 18047.0], [202.07768, 40823.0], [204.0936, 23267.0], [204.18263, 31164.0], [205.10114, 38498.0], [206.10875, 19955.0], [207.03236, 17913.0], [207.11673, 43039.0], [208.12474, 18393.0], [209.13246, 129910.0], [210.14047, 54762.0], [211.14809, 58460.0], [212.15631, 77031.0], [212.88263, 59616.0], [213.16371, 56287.0], [213.88113, 124056.0], [214.87974, 172048.0], [214.94499, 34308.0], [215.87808, 71574.0], [215.9529, 59279.0], [216.87677, 68912.0], [216.9563, 36497.0], [217.94988, 58482.0], [219.11687, 23550.0], [223.14807, 57316.0], [225.16374, 380851.0], [225.91385, 40933.0], [226.16644, 257027.0], [227.91077, 28757.0], [237.16376, 64700.0], [238.87959, 33329.0], [239.17947, 65950.0], [242.19777, 29644.0], [246.23451, 71985.0], [247.23737, 18423.0], [249.91377, 86295.0], [250.92181, 121754.0], [251.91103, 49901.0], [253.19513, 55496.0], [254.19795, 42747.0], [254.91574, 34386.0], [268.93234, 20059.0], [269.22073, 162034.0], [273.84891, 33886.0], [279.21063, 17843.0], [281.22656, 199358.0], [285.89044, 327277.0], [286.89383, 91979.0], [287.88751, 446306.0], [288.89069, 98325.0], [289.88458, 218972.0], [290.88803, 46692.0], [291.88196, 88833.0], [297.84799, 24849.0], [307.24197, 18507.0], [309.2576, 426501.0], [310.26044, 145286.0], [319.85141, 36596.0], [320.8591, 114896.0], [321.8486, 71800.0], [322.85638, 22803.0], [323.86307, 65387.0], [324.85339, 105331.0], [326.85062, 40742.0], [335.27301, 18607.0], [337.289, 201784.0], [349.28839, 22541.0], [355.82809, 488848.0], [356.83151, 100301.0], [357.82507, 883249.0], [358.8284, 162227.0], [359.82217, 650631.0], [360.82538, 156822.0], [361.81924, 183510.0], [362.82257, 55454.0], [363.81616, 99003.0], [365.3201, 290424.0], [390.79776, 88649.0], [392.79419, 133375.0], [393.80002, 18889.0], [394.79114, 104713.0], [395.79706, 44485.0], [396.7883, 92216.0], [398.78491, 32389.0], [410.39124, 19141.0], [425.76611, 184224.0], [426.76935, 75381.0], [427.76276, 1402259.0], [428.76608, 195587.0], [429.75974, 1711690.0], [430.763, 57542.0], [431.75684, 1092960.0], [432.76032, 145693.0], [433.7536, 243125.0], [434.75699, 52471.0], [435.75064, 35264.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "inchi": "", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "num_peaks": "86", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "collision_energy": "70eV", "peaks_json": [[94.96834, 231901.0], [95.96679, 126761.0], [105.93711, 88933.0], [112.45268, 97699.0], [113.45122, 98670.0], [116.90597, 399267.0], [117.93709, 138020.0], [118.90304, 580398.0], [118.9683, 136787.0], [119.93417, 90483.0], [119.99946, 233471.0], [120.90007, 142332.0], [129.93716, 356842.0], [130.93568, 199256.0], [131.93417, 280617.0], [140.90594, 594941.0], [141.93713, 197128.0], [142.903, 667466.0], [143.93416, 130109.0], [144.90006, 189489.0], [148.42004, 95552.0], [153.93707, 143383.0], [154.90294, 69390.0], [155.93411, 101282.0], [164.90588, 445254.0], [165.90451, 473129.0], [166.90294, 536820.0], [167.93407, 228847.0], [168.89995, 111627.0], [189.937, 273924.0], [190.90289, 100238.0], [191.93407, 207119.0], [200.88251, 362528.0], [201.87181, 178565.0], [202.87959, 338494.0], [204.87663, 103317.0], [224.90591, 108962.0], [226.90298, 92047.0], [234.84367, 2962400.0], [235.84578, 277015.0], [236.84068, 4542710.0], [237.84392, 421664.0], [238.83771, 3008444.0], [239.83984, 258351.0], [240.83473, 892376.0], [241.83685, 72354.0], [242.8318, 147848.0], [259.87488, 300924.0], [260.84091, 91831.0], [261.87189, 402656.0], [262.83816, 73682.0], [263.86905, 199623.0], [269.81265, 3570182.0], [270.81592, 217905.0], [271.80963, 6830630.0], [272.81296, 429664.0], [273.80661, 5130262.0], [274.80994, 336036.0], [275.80356, 2275102.0], [276.80682, 131951.0], [277.80063, 467431.0], [282.8436, 93393.0], [284.84073, 154617.0], [286.83789, 109277.0], [297.8486, 86899.0], [305.81241, 95847.0], [307.80951, 189381.0], [309.80652, 126769.0], [329.81238, 420944.0], [331.80939, 882280.0], [332.81229, 84265.0], [333.80643, 707434.0], [335.8035, 295819.0], [337.80054, 70572.0], [352.78116, 122592.0], [354.77832, 285214.0], [356.77527, 218370.0], [358.77249, 131841.0], [366.77832, 115510.0], [367.78613, 103137.0], [368.77554, 118290.0], [369.78293, 97713.0], [399.75009, 121119.0], [401.74728, 326085.0], [403.74429, 358929.0], [405.7413, 227519.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98396": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04642": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99955": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96062": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96062": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93721": "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "168.93727": "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "69", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "collision_energy": "70eV", "peaks_json": [[72.98396, 384169.0], [74.01509, 267435.0], [75.02296, 588821.0], [77.03858, 395642.0], [78.04642, 95462.0], [82.94498, 989318.0], [83.9761, 96051.0], [84.98396, 1295101.0], [85.97314, 88069.0], [86.98103, 359906.0], [86.99962, 832796.0], [88.99665, 169236.0], [95.9528, 306359.0], [97.94987, 198817.0], [98.9996, 303620.0], [100.99669, 93585.0], [108.96066, 2580232.0], [109.96398, 100678.0], [110.95768, 2025179.0], [110.99955, 261929.0], [112.00742, 248136.0], [112.9547, 428432.0], [112.99661, 137486.0], [120.96062, 684336.0], [121.96844, 259760.0], [122.95764, 421029.0], [123.96552, 163100.0], [126.99449, 126847.0], [128.00233, 110454.0], [129.0101, 226107.0], [132.96062, 381347.0], [133.96843, 107178.0], [134.95766, 307984.0], [136.97328, 85105.0], [139.00572, 349256.0], [141.00276, 117920.0], [142.92163, 294579.0], [144.91866, 404889.0], [145.96838, 1290939.0], [146.9157, 151827.0], [146.9762, 855403.0], [147.96541, 823903.0], [148.97325, 489367.0], [149.96242, 142266.0], [155.92937, 224069.0], [156.93721, 137466.0], [157.92648, 228874.0], [158.9343, 82047.0], [162.97112, 98488.0], [168.93727, 125504.0], [170.93431, 86533.0], [172.96669, 930803.0], [174.96376, 551988.0], [176.96089, 93954.0], [179.92955, 86736.0], [180.93718, 8005130.0], [181.94054, 631383.0], [182.93419, 7765628.0], [183.93758, 506364.0], [184.93121, 2517101.0], [185.93463, 164683.0], [186.92825, 261587.0], [216.91392, 3001600.0], [217.91725, 269600.0], [218.91092, 3878263.0], [219.91429, 286021.0], [220.90796, 1933846.0], [221.91126, 132336.0], [222.90498, 416786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98394": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03855": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.0464": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94496": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99959": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96058": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96059": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.9216": "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.97614": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "collision_energy": "70eV", "peaks_json": [[72.98394, 420973.0], [74.01508, 344355.0], [75.02293, 843391.0], [77.03855, 535540.0], [78.0464, 134448.0], [82.94496, 1033768.0], [84.98394, 1498352.0], [86.981, 417274.0], [86.9996, 897496.0], [88.99664, 136765.0], [91.05422, 141238.0], [93.0335, 138418.0], [95.95278, 331149.0], [97.94984, 194848.0], [98.99959, 284293.0], [108.96063, 2122936.0], [110.95766, 1887936.0], [110.99952, 418339.0], [112.0074, 320416.0], [112.95468, 384484.0], [120.96058, 866780.0], [121.96836, 235192.0], [122.95761, 529711.0], [126.99446, 199962.0], [128.00227, 215272.0], [129.0101, 309819.0], [132.96059, 347078.0], [133.96838, 129866.0], [134.95761, 296741.0], [139.00569, 506250.0], [141.00273, 159056.0], [142.9216, 246338.0], [144.91866, 470445.0], [145.96834, 1843600.0], [146.95738, 229861.0], [146.97614, 965175.0], [147.96538, 1286384.0], [148.97322, 400014.0], [149.96245, 225706.0], [155.92934, 537858.0], [157.92641, 531812.0], [159.92339, 157520.0], [162.97104, 179670.0], [172.96664, 1385287.0], [174.9637, 858189.0], [176.96086, 131355.0], [179.92934, 137941.0], [180.93713, 12834147.0], [181.94046, 970679.0], [182.93413, 12281422.0], [183.93747, 776387.0], [184.93117, 3885810.0], [185.93452, 272499.0], [186.92819, 359296.0], [215.90608, 134866.0], [216.91385, 3267066.0], [217.90314, 424734.0], [218.91086, 4126228.0], [219.91422, 304314.0], [220.9079, 2064129.0], [221.91126, 140613.0], [222.90491, 459059.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02291": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "108.98389": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "110.99954": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96057": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96039": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93715": "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "67", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "collision_energy": "70eV", "peaks_json": [[72.98392, 346306.0], [74.01507, 283863.0], [75.02291, 827252.0], [77.03854, 521830.0], [78.04638, 120533.0], [82.94495, 880903.0], [84.98393, 1283124.0], [86.981, 343059.0], [86.9996, 769428.0], [88.99662, 143638.0], [93.03351, 162118.0], [95.04912, 101671.0], [95.95278, 318129.0], [97.94984, 188959.0], [98.99956, 272628.0], [108.96062, 2063400.0], [108.98389, 202040.0], [110.95764, 1817828.0], [110.99954, 428181.0], [112.00736, 345511.0], [112.95464, 433826.0], [112.99654, 200756.0], [120.96057, 767340.0], [121.96833, 230116.0], [122.9576, 476719.0], [123.96544, 138736.0], [126.99448, 167405.0], [128.00226, 153590.0], [129.01007, 358017.0], [132.96057, 325862.0], [133.96841, 103966.0], [134.95764, 253360.0], [139.00568, 578669.0], [141.0027, 190310.0], [142.92157, 253005.0], [144.91862, 383260.0], [144.96039, 150685.0], [145.96832, 1566089.0], [146.95738, 176457.0], [146.97615, 1077879.0], [147.96536, 1044378.0], [148.97318, 611728.0], [149.96242, 189060.0], [155.92929, 436670.0], [156.93715, 136258.0], [157.92636, 445280.0], [158.9342, 106663.0], [159.9234, 123390.0], [162.97105, 132617.0], [172.96664, 1083530.0], [174.9637, 670213.0], [179.92938, 105015.0], [180.93712, 10068607.0], [181.94046, 798400.0], [182.93411, 9692896.0], [183.93745, 680038.0], [184.93114, 3163616.0], [185.93451, 205882.0], [186.92819, 316104.0], [215.90605, 329321.0], [216.91383, 2616866.0], [217.90306, 588985.0], [218.91086, 3429776.0], [219.91414, 418581.0], [220.9079, 1628241.0], [221.91106, 141636.0], [222.90492, 363600.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98393": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01506": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96056": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9761": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93709": "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "collision_energy": "70eV", "peaks_json": [[72.98393, 278143.0], [74.01506, 214194.0], [75.02293, 518013.0], [77.03854, 288799.0], [82.94495, 712050.0], [83.9761, 81808.0], [84.98393, 1053785.0], [86.98099, 275758.0], [86.9996, 633753.0], [88.9966, 125559.0], [95.95277, 237072.0], [97.94983, 124336.0], [98.99955, 187424.0], [108.96062, 1616225.0], [110.95763, 1228166.0], [110.99952, 191925.0], [112.00737, 242137.0], [112.95466, 285821.0], [112.99653, 120468.0], [120.96056, 649714.0], [121.96838, 177990.0], [122.95759, 395447.0], [123.96545, 109075.0], [126.9945, 130020.0], [128.00226, 120090.0], [129.01009, 229560.0], [131.08551, 86136.0], [132.09331, 286660.0], [132.96057, 241360.0], [134.9576, 175381.0], [139.00566, 284244.0], [141.0027, 97317.0], [142.92157, 225892.0], [144.91859, 316056.0], [145.96832, 1107286.0], [146.95737, 134826.0], [146.9761, 690179.0], [147.96533, 788565.0], [148.97316, 351841.0], [149.04472, 106503.0], [149.96242, 145401.0], [155.92929, 310095.0], [156.93709, 89162.0], [157.92638, 310487.0], [159.92337, 99730.0], [162.97104, 103588.0], [172.96663, 731409.0], [174.96368, 513795.0], [179.92935, 90047.0], [180.93712, 7675515.0], [181.94044, 604221.0], [182.93413, 7615834.0], [183.93747, 530051.0], [184.93115, 2379905.0], [185.93456, 150188.0], [186.92816, 261535.0], [215.90605, 242267.0], [216.91385, 2368914.0], [217.90308, 446416.0], [218.91084, 2981816.0], [219.91418, 321257.0], [220.9079, 1422470.0], [221.91119, 116297.0], [222.90492, 315058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98395": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94497": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99961": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96059": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.9606": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96043": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "collision_energy": "70eV", "peaks_json": [[72.98395, 291741.0], [74.01508, 267745.0], [75.02293, 645762.0], [77.03857, 407601.0], [81.06989, 152702.0], [82.94497, 673940.0], [84.98395, 1035156.0], [86.98101, 283576.0], [86.99962, 618649.0], [88.99663, 125194.0], [91.05424, 106450.0], [93.06989, 158446.0], [95.08552, 100721.0], [95.9528, 233464.0], [97.94984, 143632.0], [98.99961, 194295.0], [105.06988, 296837.0], [108.96065, 1429628.0], [110.95767, 1247905.0], [110.99956, 295071.0], [112.00739, 221602.0], [112.95469, 275146.0], [112.99657, 128338.0], [120.96059, 716472.0], [121.96841, 174392.0], [122.95764, 459008.0], [123.96548, 95208.0], [126.99451, 163314.0], [128.00226, 160616.0], [129.0101, 267281.0], [132.9606, 235371.0], [134.95764, 169142.0], [139.00571, 368698.0], [141.00276, 121188.0], [142.92163, 271205.0], [144.91867, 401776.0], [144.96043, 140369.0], [145.96837, 1567280.0], [146.95738, 171615.0], [146.97615, 700540.0], [147.96539, 1041368.0], [148.97316, 376093.0], [149.96248, 177884.0], [155.92934, 407584.0], [157.92642, 407006.0], [159.92348, 130633.0], [162.97107, 132921.0], [172.96669, 1120919.0], [174.96374, 678249.0], [176.96088, 94831.0], [179.92947, 145486.0], [180.93716, 8989883.0], [181.94051, 719388.0], [182.93417, 8633910.0], [183.9375, 609149.0], [184.9312, 2783688.0], [185.93459, 191050.0], [186.92824, 299606.0], [215.9061, 371951.0], [216.9139, 1742588.0], [217.90309, 565640.0], [218.91093, 2216978.0], [219.90021, 362516.0], [220.90796, 1072220.0], [221.91115, 116501.0], [222.90498, 216193.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "94.96823": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "130.94487": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "142.94487": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "166.92145": "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3", "176.90579": "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "212.88248": "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "52", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "collision_energy": "70eV", "peaks_json": [[73.00726, 304979.0], [73.04676, 364776.0], [83.9761, 512048.0], [88.9566, 338761.0], [89.95515, 291683.0], [94.96823, 264956.0], [95.97608, 393485.0], [105.9371, 341048.0], [106.93564, 482397.0], [107.97605, 3027434.0], [108.97946, 331676.0], [109.97312, 1002613.0], [117.93704, 980587.0], [119.9341, 638600.0], [123.92545, 374543.0], [124.92394, 502738.0], [125.92247, 345898.0], [130.94487, 272813.0], [141.93704, 1531404.0], [142.94487, 2193958.0], [143.93408, 1129393.0], [144.94188, 1369258.0], [158.93973, 314515.0], [166.92145, 483781.0], [168.91855, 400213.0], [176.90579, 1314124.0], [177.91357, 1846280.0], [178.9028, 1333999.0], [179.9106, 1770860.0], [180.89984, 516547.0], [181.90764, 582234.0], [195.92409, 324503.0], [197.92116, 242608.0], [212.88248, 2178814.0], [213.87181, 480949.0], [214.87953, 2892730.0], [215.88255, 382112.0], [216.87657, 1383853.0], [218.87372, 314371.0], [240.88866, 2019893.0], [242.88576, 2530689.0], [244.88281, 1256784.0], [246.8799, 262926.0], [247.85138, 14920448.0], [248.85472, 985790.0], [249.84834, 23894644.0], [250.8517, 1550090.0], [251.84531, 15203124.0], [252.84865, 896086.0], [253.84238, 4936534.0], [254.84575, 305542.0], [255.83942, 769271.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.96829": "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl", "94.96831": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "140.90594": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "164.90585": "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3", "176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "50", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "collision_energy": "70eV", "peaks_json": [[70.96829, 270855.0], [71.08552, 382184.0], [75.02605, 1021127.0], [87.04404, 610367.0], [88.45273, 156594.0], [89.03851, 155843.0], [94.96831, 460754.0], [96.98398, 331128.0], [105.93717, 655143.0], [106.93568, 804273.0], [107.93418, 431393.0], [117.9371, 752050.0], [119.93417, 461349.0], [129.9371, 239527.0], [131.93419, 184843.0], [140.90594, 464817.0], [141.9371, 3602775.0], [142.90298, 778037.0], [143.93411, 2203985.0], [144.93742, 252052.0], [145.93115, 332172.0], [164.90585, 200069.0], [166.90286, 191535.0], [176.90585, 1560908.0], [178.90289, 1562723.0], [180.89992, 497093.0], [197.13231, 210614.0], [211.87474, 2434128.0], [213.87176, 3006915.0], [214.87502, 194827.0], [215.86882, 1516281.0], [217.86581, 327010.0], [246.84361, 2669540.0], [248.84064, 4360202.0], [249.84308, 271439.0], [250.83769, 2734454.0], [252.8347, 890719.0], [274.84982, 224693.0], [276.84674, 342538.0], [278.84402, 236546.0], [281.81253, 7820156.0], [282.81589, 506675.0], [283.80948, 15203980.0], [284.81287, 989666.0], [285.80646, 12114351.0], [286.80984, 798560.0], [287.8035, 5219412.0], [288.80692, 310973.0], [289.80057, 1266524.0], [291.79761, 166467.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02295": "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99959": "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "149.03854": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "163.05415": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "175.05405": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03076": "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.0309": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "244.99204": "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True", "280.96878": "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "collision_energy": "70eV", "peaks_json": [[74.01511, 394944.0], [75.02295, 444058.0], [86.01511, 178602.0], [87.02296, 949146.0], [88.03078, 337780.0], [98.01513, 347713.0], [99.02296, 498410.0], [105.01131, 1108692.0], [105.51301, 175727.0], [106.00983, 330483.0], [109.99178, 325102.0], [110.99029, 245844.0], [121.99178, 507204.0], [122.99959, 636034.0], [123.99815, 218896.0], [125.03858, 171452.0], [137.03854, 208042.0], [139.98009, 224579.0], [140.97861, 232773.0], [149.03854, 338464.0], [150.04634, 514923.0], [163.05415, 312895.0], [169.96837, 260238.0], [171.96541, 191752.0], [174.04633, 1201023.0], [175.05405, 981373.0], [176.0619, 4273755.0], [177.06526, 617277.0], [193.06473, 292976.0], [199.03076, 178828.0], [210.02303, 1979445.0], [211.0309, 597332.0], [212.02004, 633392.0], [213.02798, 194279.0], [244.99204, 292362.0], [245.99974, 16682564.0], [247.00301, 2590782.0], [247.99667, 10858925.0], [248.99998, 1604505.0], [249.99373, 1826956.0], [250.99702, 254898.0], [279.96072, 392015.0], [280.96878, 833549.0], [281.95779, 408405.0], [282.96579, 791907.0], [284.96292, 237202.0], [315.93729, 2722342.0], [316.94058, 387267.0], [317.9343, 3443356.0], [318.93765, 500840.0], [319.9313, 1639326.0], [320.93466, 240583.0], [321.92834, 344672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02294": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.0464": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "137.01518": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.05411": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05408": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05412": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06973": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07753": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "45", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "collision_energy": "70eV", "peaks_json": [[73.04679, 131354.0], [74.01508, 294517.0], [75.02293, 644146.0], [81.52684, 168585.0], [87.02294, 253354.0], [88.03076, 502348.0], [96.03378, 185607.0], [98.01511, 114628.0], [99.02293, 163054.0], [102.0464, 235660.0], [136.00738, 306702.0], [137.01518, 190389.0], [138.00444, 170033.0], [139.05411, 210713.0], [149.04478, 232713.0], [151.05408, 141817.0], [152.06187, 171356.0], [163.05412, 752376.0], [164.06189, 715588.0], [165.06973, 6513828.0], [166.0731, 892465.0], [174.04626, 200568.0], [176.0619, 1447570.0], [177.06973, 574752.0], [178.07753, 817903.0], [179.08101, 167836.0], [199.03073, 3164483.0], [200.0386, 2224420.0], [201.02777, 1337845.0], [202.03563, 809119.0], [203.039, 130910.0], [212.03862, 1373955.0], [213.04192, 258939.0], [214.03564, 441187.0], [225.04282, 242563.0], [227.03664, 199273.0], [235.00748, 11147123.0], [236.01079, 1229978.0], [237.00444, 7034778.0], [238.00777, 782476.0], [239.00148, 1067891.0], [239.09473, 170807.0], [245.99968, 129434.0], [247.99655, 148575.0], [299.06155, 178785.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02296": "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99962": "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.03857": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05409": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.97615": "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2", "175.05412": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.03131": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "232.992": "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "280.96875": "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "collision_energy": "70eV", "peaks_json": [[74.01512, 136353.0], [75.02296, 246773.0], [81.52686, 99307.0], [87.02296, 170598.0], [88.03078, 237326.0], [95.08556, 54098.0], [96.03386, 84142.0], [98.01511, 73628.0], [99.02293, 133347.0], [105.01132, 139916.0], [106.00983, 68583.0], [122.99962, 112294.0], [136.00743, 264563.0], [137.03857, 91407.0], [138.00446, 122629.0], [139.0542, 70798.0], [149.0448, 101467.0], [150.04646, 108714.0], [151.05409, 63349.0], [162.04633, 55993.0], [163.05417, 408080.0], [164.06194, 426916.0], [165.06979, 2990469.0], [166.07317, 423620.0], [169.96838, 74595.0], [170.97615, 83307.0], [171.96542, 60952.0], [172.97319, 85674.0], [174.04628, 144912.0], [175.05412, 119578.0], [176.06195, 806894.0], [177.06525, 219859.0], [178.07756, 124331.0], [193.0648, 55929.0], [199.03081, 961054.0], [200.03867, 842271.0], [201.02788, 433569.0], [202.03577, 280363.0], [203.0389, 58632.0], [210.02304, 143105.0], [211.03131, 74063.0], [211.06042, 88326.0], [212.0387, 982343.0], [213.04192, 164529.0], [214.03571, 299552.0], [232.992, 56981.0], [235.00755, 5386767.0], [236.01086, 745878.0], [237.00452, 3435183.0], [238.00786, 476798.0], [239.00159, 583055.0], [240.00508, 74517.0], [245.9997, 865812.0], [247.00273, 174524.0], [247.99672, 583312.0], [248.99971, 114885.0], [249.99384, 103538.0], [280.96875, 119520.0], [281.97662, 202429.0], [282.96576, 137895.0], [283.97366, 175790.0], [284.9628, 60788.0], [285.97092, 53943.0], [315.93722, 135226.0], [317.93433, 160217.0], [319.9313, 74795.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "96.98401": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0227": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "112.97882": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "220.95566": "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O", "228.93707": "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3", "256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "66", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "collision_energy": "70eV", "peaks_json": [[70.07767, 2036.0], [77.03859, 6958.0], [82.07768, 3058.0], [83.97614, 6197.0], [84.98395, 11067.0], [92.06209, 4710.0], [96.98401, 13512.0], [97.98249, 7298.0], [99.0227, 4665.0], [104.06208, 6710.0], [105.06992, 5648.0], [106.07769, 2621.0], [109.10122, 2898.0], [112.97882, 2565.0], [114.97585, 3986.0], [115.05426, 5949.0], [121.0647, 23604.0], [124.03071, 3694.0], [131.08556, 4713.0], [146.07253, 2568.0], [150.04442, 6189.0], [157.10101, 2073.0], [157.99173, 5469.0], [159.94757, 9133.0], [160.94627, 7867.0], [166.07744, 4011.0], [167.05536, 4300.0], [169.03456, 3674.0], [173.13238, 2633.0], [184.08829, 6706.0], [192.98012, 2529.0], [193.96837, 54233.0], [194.9959, 2409.0], [195.96542, 39275.0], [196.97511, 4054.0], [197.13187, 2283.0], [207.03224, 3611.0], [207.10199, 3165.0], [208.03175, 2517.0], [220.95566, 2357.0], [225.04289, 13755.0], [227.92934, 4071.0], [228.93707, 5130.0], [230.93425, 12714.0], [230.9808, 2425.0], [239.17924, 2598.0], [256.93222, 52443.0], [257.93555, 8501.0], [258.92932, 44747.0], [260.9263, 32075.0], [262.92346, 2084.0], [268.97861, 2141.0], [282.05096, 2501.0], [283.03036, 2806.0], [284.92712, 22368.0], [286.92426, 21218.0], [288.92075, 6964.0], [319.89587, 68609.0], [320.89963, 19553.0], [321.89291, 201528.0], [322.89581, 15220.0], [323.88989, 78287.0], [324.89316, 4390.0], [325.88702, 5397.0], [356.07016, 17772.0], [400.98398, 2025.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "99.02292": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "149.03853": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99208": "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "collision_energy": "70eV", "peaks_json": [[74.01511, 362321.0], [75.02294, 807502.0], [85.00729, 127419.0], [86.01508, 162282.0], [87.02295, 136960.0], [92.00346, 162225.0], [93.01131, 624346.0], [94.00983, 177287.0], [98.01511, 348515.0], [99.02292, 371828.0], [109.99179, 509319.0], [110.99031, 437917.0], [122.01505, 173550.0], [123.02289, 264199.0], [124.03074, 121914.0], [125.03858, 164032.0], [149.03853, 339675.0], [150.04633, 2123600.0], [151.05411, 1159387.0], [152.05743, 136887.0], [160.00731, 174886.0], [169.0647, 381472.0], [179.06027, 251090.0], [184.00728, 147058.0], [185.01515, 189170.0], [186.02295, 7140482.0], [187.02626, 968763.0], [188.01996, 2351637.0], [189.0233, 237938.0], [219.98402, 467887.0], [220.99208, 328157.0], [221.98102, 380332.0], [222.98904, 230166.0], [255.96072, 10793160.0], [256.96405, 1401491.0], [257.9577, 10422625.0], [258.96109, 1264260.0], [259.95474, 3346546.0], [260.95807, 411088.0], [261.95181, 365239.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02298": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00733": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98405": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98404": "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "119.99942": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00726": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02295": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "137.03868": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03859": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99957": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97646": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "81", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "collision_energy": "70eV", "peaks_json": [[73.00732, 49115.0], [73.04685, 53340.0], [73.51125, 59996.0], [74.01511, 165272.0], [75.02298, 48845.0], [85.00733, 94807.0], [86.01511, 78988.0], [91.49956, 51376.0], [92.0035, 259166.0], [92.5052, 52327.0], [93.00208, 85932.0], [96.98405, 71619.0], [98.01518, 260689.0], [99.02298, 131533.0], [107.9762, 83899.0], [108.98404, 404978.0], [109.98254, 309832.0], [110.98106, 104312.0], [119.99942, 47711.0], [121.00726, 59211.0], [122.01511, 204103.0], [123.02295, 133375.0], [126.97234, 511145.0], [127.97086, 576667.0], [128.4725, 63082.0], [128.96938, 164455.0], [131.9762, 63983.0], [137.03868, 49392.0], [143.95284, 77054.0], [144.45683, 45391.0], [144.95134, 157259.0], [145.45546, 54036.0], [146.01509, 188732.0], [147.02287, 185153.0], [148.03073, 179377.0], [149.03859, 224942.0], [157.99167, 61544.0], [161.94116, 68060.0], [162.93964, 75797.0], [163.9382, 67183.0], [181.99173, 80837.0], [182.99957, 204808.0], [184.00738, 1189237.0], [184.9966, 49662.0], [185.01071, 197139.0], [186.0044, 413810.0], [187.00778, 48114.0], [193.96841, 54801.0], [205.92654, 60721.0], [217.96851, 416228.0], [218.97646, 315808.0], [219.96552, 305748.0], [220.97353, 187740.0], [221.96256, 73169.0], [236.98686, 72373.0], [238.98399, 48982.0], [246.9825, 79209.0], [253.94518, 3888313.0], [254.94844, 421478.0], [255.94218, 3700773.0], [256.9455, 395366.0], [257.93924, 1194810.0], [258.9426, 90453.0], [259.93628, 133179.0], [287.90637, 54496.0], [288.91412, 1152832.0], [289.91681, 180443.0], [290.91113, 1581260.0], [291.91388, 164712.0], [292.9082, 700410.0], [293.91098, 62132.0], [294.90521, 164324.0], [323.88284, 2519352.0], [324.8862, 253157.0], [325.87982, 4484672.0], [326.88315, 453855.0], [327.8768, 2812167.0], [328.88016, 331733.0], [329.87387, 899687.0], [330.87717, 113344.0], [331.87085, 152004.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01506": "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "85.00724": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01505": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.0228": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99936": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97614": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "collision_energy": "70eV", "peaks_json": [[74.01506, 121761.0], [85.00724, 50108.0], [86.01505, 74621.0], [92.00343, 189857.0], [93.00198, 69927.0], [98.01509, 182582.0], [99.02291, 88572.0], [107.97611, 56733.0], [108.98394, 260170.0], [109.98245, 208258.0], [122.015, 124258.0], [123.0228, 88868.0], [126.97224, 372193.0], [127.47389, 58260.0], [127.97074, 327513.0], [128.96925, 78844.0], [132.98389, 52453.0], [143.95276, 68973.0], [144.9512, 101142.0], [146.01497, 87971.0], [147.0228, 119807.0], [148.03061, 117157.0], [149.03848, 150431.0], [162.93951, 64638.0], [181.99155, 57645.0], [182.99936, 127651.0], [184.00722, 833968.0], [185.01054, 166521.0], [186.00423, 268578.0], [203.92932, 79849.0], [205.92633, 77316.0], [217.96829, 343836.0], [218.97614, 174083.0], [219.96532, 244678.0], [220.97337, 115430.0], [221.96231, 54197.0], [236.98679, 89669.0], [246.98233, 69443.0], [253.94498, 2202976.0], [254.94827, 311280.0], [255.94197, 1979242.0], [256.94528, 280347.0], [257.93903, 611890.0], [258.94235, 83724.0], [259.93622, 52433.0], [287.90594, 47028.0], [289.90302, 131453.0], [290.91144, 53359.0], [291.91907, 91471.0], [323.88257, 2916298.0], [324.88596, 383362.0], [325.87955, 4664260.0], [326.88287, 585781.0], [327.87649, 2744785.0], [328.87982, 371195.0], [329.87357, 928666.0], [330.8768, 124664.0], [331.87054, 133304.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98397": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98383": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98379": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98378": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "180.96053": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.91838": "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4", "216.96054": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.04677, 37322.0], [74.01508, 72012.0], [83.97615, 65446.0], [85.00729, 78595.0], [86.01507, 66445.0], [90.49171, 37211.0], [91.05424, 37488.0], [91.49025, 34765.0], [98.01511, 172025.0], [107.97614, 49246.0], [108.48, 59586.0], [108.98397, 318358.0], [109.47859, 71962.0], [109.98247, 259236.0], [119.97612, 55278.0], [120.98383, 37309.0], [121.00719, 64004.0], [122.01503, 147119.0], [123.02286, 50120.0], [125.96446, 166625.0], [126.96297, 137117.0], [127.96152, 53454.0], [131.97612, 90947.0], [132.98392, 99028.0], [137.03859, 34213.0], [143.95274, 477648.0], [144.45442, 39984.0], [144.95125, 623040.0], [144.98379, 36440.0], [145.45291, 63006.0], [145.94977, 266997.0], [146.015, 149023.0], [146.45143, 35546.0], [146.94829, 47659.0], [147.02281, 93557.0], [148.03059, 101898.0], [149.04475, 43584.0], [156.98378, 37056.0], [157.99165, 61243.0], [161.43738, 36083.0], [161.93176, 63881.0], [162.43587, 58508.0], [170.99942, 34702.0], [179.92001, 102524.0], [180.91856, 121919.0], [180.96053, 40100.0], [181.91713, 37788.0], [181.99161, 246728.0], [182.9994, 191896.0], [183.98871, 96091.0], [184.99641, 39095.0], [203.92938, 41978.0], [204.91838, 34124.0], [215.95274, 40255.0], [216.96054, 91272.0], [217.96837, 1054255.0], [218.97166, 204929.0], [219.96539, 671639.0], [220.96874, 80982.0], [221.96242, 111605.0], [225.0428, 37277.0], [227.92924, 48760.0], [229.92635, 43381.0], [237.89034, 38952.0], [239.8875, 62659.0], [251.92935, 229459.0], [252.93759, 212847.0], [253.92645, 220901.0], [254.93457, 204139.0], [256.93176, 63527.0], [287.9061, 2293216.0], [288.90939, 308496.0], [289.90311, 2906178.0], [290.90637, 378323.0], [291.90015, 1211029.0], [292.90338, 182757.0], [293.89722, 304835.0], [294.90036, 38263.0], [322.87479, 486244.0], [323.87903, 84400.0], [324.87183, 781733.0], [325.87616, 58304.0], [326.86887, 491506.0], [327.87302, 57032.0], [328.86588, 149591.0], [357.84372, 1755078.0], [358.84705, 227966.0], [359.84067, 3308778.0], [360.84402, 427879.0], [361.83768, 2589457.0], [362.8411, 338154.0], [363.83466, 1091533.0], [364.83798, 147240.0], [365.8316, 254076.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98402": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98393": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98401": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02286": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98386": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "168.98369": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "178.92154": "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96054": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.99937": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "collision_energy": "70eV", "peaks_json": [[73.00729, 49024.0], [73.04681, 57476.0], [73.5112, 29476.0], [74.01509, 67967.0], [83.97617, 56218.0], [85.00727, 64327.0], [86.0151, 55344.0], [90.49173, 44002.0], [90.99567, 32472.0], [91.05427, 27277.0], [91.49959, 30919.0], [96.98402, 30930.0], [98.01512, 133004.0], [99.02289, 39595.0], [107.97611, 84343.0], [108.48003, 50116.0], [108.98398, 298489.0], [109.48566, 54479.0], [109.9825, 215494.0], [110.98105, 61171.0], [119.97614, 49388.0], [120.98393, 29741.0], [121.00719, 51469.0], [122.01508, 119989.0], [123.02285, 49211.0], [125.96448, 145901.0], [126.96298, 139985.0], [127.96149, 45906.0], [131.97614, 77638.0], [132.98392, 81237.0], [133.97311, 43869.0], [134.98088, 36438.0], [137.03854, 32557.0], [143.95279, 426571.0], [144.45441, 46231.0], [144.95128, 518072.0], [144.98401, 28770.0], [145.45294, 59909.0], [145.9498, 375499.0], [146.01502, 146001.0], [146.4514, 27963.0], [146.94827, 51493.0], [147.02286, 155576.0], [148.03067, 82838.0], [149.04477, 38976.0], [155.97597, 38072.0], [156.98386, 37017.0], [157.99165, 46142.0], [160.93318, 31362.0], [161.43715, 39863.0], [161.9317, 55568.0], [162.43587, 60388.0], [162.93028, 40911.0], [163.43442, 39603.0], [168.98369, 38898.0], [170.99942, 33348.0], [178.92154, 37180.0], [179.9201, 61517.0], [180.91866, 105500.0], [180.96054, 47535.0], [181.91719, 31389.0], [181.99167, 171559.0], [182.99937, 165339.0], [183.98871, 80929.0], [184.99661, 45156.0], [191.95267, 32998.0], [193.94952, 25740.0], [201.01007, 28268.0], [203.92946, 46036.0], [204.91864, 27706.0], [205.92651, 44218.0], [215.9528, 32365.0], [216.96065, 79414.0], [217.96841, 914005.0], [218.97163, 174850.0], [219.96542, 573949.0], [220.96875, 82699.0], [221.96249, 94643.0], [225.04279, 34534.0], [227.9294, 34191.0], [229.92654, 34162.0], [234.97116, 27562.0], [237.8904, 26616.0], [239.88756, 32340.0], [251.92949, 188559.0], [252.93764, 185949.0], [253.9265, 225013.0], [254.93463, 178664.0], [255.92358, 91846.0], [256.93185, 63653.0], [270.94806, 36967.0], [272.94516, 26749.0], [280.94339, 29758.0], [287.90616, 1931071.0], [288.90942, 262630.0], [289.90314, 2492554.0], [290.90637, 318058.0], [291.90021, 1180105.0], [292.90341, 148383.0], [293.89728, 267800.0], [294.90008, 29057.0], [322.87488, 566478.0], [323.87881, 99462.0], [324.87186, 932705.0], [325.87595, 121902.0], [326.8689, 579577.0], [327.87176, 72427.0], [328.86597, 185670.0], [330.86307, 28803.0], [357.84375, 1294426.0], [358.84711, 162895.0], [359.84073, 2498988.0], [360.84415, 310415.0], [361.83774, 1928409.0], [362.8411, 245951.0], [363.83472, 820674.0], [364.83807, 103641.0], [365.8316, 195654.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00721": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "106.94494": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.98386": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.99937": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98379": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98387": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94495": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98386": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96051": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "214.92139": "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3", "216.96066": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.89841": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "122", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "collision_energy": "70eV", "peaks_json": [[73.00728, 35826.0], [73.0468, 39971.0], [74.01507, 30362.0], [83.97613, 42210.0], [85.00726, 39218.0], [86.01507, 36870.0], [89.98776, 40502.0], [90.49173, 45364.0], [90.99559, 27944.0], [91.05424, 30969.0], [95.9761, 22043.0], [97.00721, 20897.0], [98.01511, 61238.0], [106.94494, 23188.0], [107.47217, 27740.0], [107.97608, 102915.0], [108.47995, 57727.0], [108.98386, 33828.0], [109.00729, 67820.0], [110.0151, 58007.0], [117.9371, 21693.0], [119.9761, 44531.0], [119.99937, 54729.0], [121.00717, 34394.0], [122.01507, 72476.0], [125.46052, 34042.0], [125.96443, 203426.0], [126.45897, 55841.0], [126.96295, 200972.0], [127.46461, 34183.0], [127.96147, 56168.0], [130.94495, 26910.0], [131.9761, 86933.0], [132.98379, 60059.0], [133.97319, 34141.0], [141.9371, 26207.0], [142.94493, 112323.0], [143.94345, 129582.0], [143.976, 29648.0], [144.94194, 57527.0], [146.01498, 170141.0], [147.02278, 73125.0], [155.97597, 41708.0], [156.98387, 30091.0], [157.97296, 26358.0], [160.93321, 275102.0], [161.43491, 39307.0], [161.93175, 455646.0], [162.43341, 49854.0], [162.93027, 222075.0], [163.43188, 35040.0], [163.92874, 87935.0], [166.94495, 27256.0], [167.9761, 40242.0], [168.94196, 23075.0], [178.41779, 25465.0], [178.91216, 42363.0], [179.41618, 34941.0], [179.91072, 44525.0], [179.97597, 100996.0], [180.41473, 45014.0], [180.98386, 75325.0], [181.99155, 179822.0], [182.99496, 33027.0], [191.95273, 42602.0], [193.94974, 25912.0], [195.9019, 31066.0], [196.90054, 74280.0], [197.89903, 56754.0], [198.89754, 38073.0], [203.92952, 26883.0], [204.96051, 26554.0], [206.9763, 20614.0], [214.92139, 24094.0], [215.95273, 137657.0], [216.96066, 114687.0], [217.94974, 119056.0], [218.95775, 78085.0], [219.94693, 30079.0], [237.8904, 20626.0], [251.92937, 726661.0], [252.93256, 139554.0], [253.92639, 717337.0], [254.92966, 96889.0], [255.92346, 195870.0], [256.92676, 31453.0], [261.89026, 21240.0], [263.88751, 32346.0], [285.89047, 103154.0], [286.89841, 153754.0], [287.88745, 151855.0], [288.89545, 191413.0], [289.88464, 85894.0], [290.89255, 94385.0], [291.90131, 37011.0], [321.86694, 1209727.0], [322.87012, 160656.0], [323.86392, 1933824.0], [324.8671, 247500.0], [325.86096, 1138098.0], [326.8641, 153575.0], [327.85797, 360189.0], [328.86121, 50951.0], [329.85492, 25574.0], [356.83578, 309802.0], [357.84088, 47489.0], [358.83282, 517099.0], [359.83777, 90974.0], [360.82986, 440087.0], [361.83398, 69329.0], [362.82694, 180250.0], [363.83026, 22548.0], [364.82376, 28817.0], [391.80481, 803866.0], [392.80817, 104528.0], [393.80167, 1690056.0], [394.80502, 232676.0], [395.79871, 1517478.0], [396.80212, 216255.0], [397.79572, 817244.0], [398.79916, 119227.0], [399.79269, 220494.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.0229": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "135.02289": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "144.96051": "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "146.99942": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.99947": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "185.01506": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "collision_energy": "70eV", "peaks_json": [[72.98392, 71693.0], [73.0468, 80242.0], [74.01507, 336544.0], [75.02293, 367713.0], [85.00728, 138714.0], [86.01507, 161851.0], [87.0229, 93097.0], [92.00343, 567988.0], [92.50509, 85530.0], [93.00199, 198648.0], [96.98392, 115879.0], [98.01507, 404479.0], [99.02289, 308638.0], [106.51041, 78043.0], [108.98396, 201972.0], [109.99176, 853173.0], [110.49343, 97244.0], [110.99026, 579734.0], [111.98881, 85321.0], [122.01504, 252879.0], [123.02286, 360572.0], [124.0307, 133618.0], [126.97225, 267640.0], [127.47623, 73300.0], [127.97077, 254758.0], [128.4747, 72290.0], [128.96934, 80746.0], [135.02289, 83372.0], [144.96051, 112378.0], [145.95906, 116038.0], [146.01498, 100325.0], [146.99942, 129562.0], [147.02281, 222398.0], [148.03059, 135381.0], [149.03848, 557144.0], [150.04626, 1694279.0], [151.04958, 235049.0], [158.99947, 82437.0], [160.00728, 74173.0], [169.96825, 89886.0], [184.00725, 795416.0], [185.01506, 544444.0], [186.00429, 337156.0], [187.01213, 154308.0], [193.96826, 82187.0], [203.02562, 305147.0], [205.02272, 95630.0], [213.02127, 202593.0], [219.98395, 7135788.0], [220.98724, 927331.0], [221.98093, 4612360.0], [222.98428, 591045.0], [223.97798, 763507.0], [224.98137, 92759.0], [253.94502, 129445.0], [254.95282, 3046484.0], [255.95593, 477836.0], [256.94983, 2943332.0], [257.95288, 384284.0], [258.94696, 913976.0], [259.94989, 106619.0], [260.94409, 100056.0], [289.92169, 4850866.0], [290.92505, 625450.0], [291.91867, 6226534.0], [292.92203, 807667.0], [293.91571, 2993889.0], [294.91898, 378662.0], [295.91266, 648459.0], [296.91586, 79360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02292": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "111.02286": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "182.99928": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "185.01514": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "218.97629": "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True", "254.95299": "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "61", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 168854.0], [75.02292, 192552.0], [85.00725, 77142.0], [86.01504, 81705.0], [87.02292, 61389.0], [92.00343, 345697.0], [93.00201, 111447.0], [96.98399, 67706.0], [98.01508, 239063.0], [99.02291, 155481.0], [108.98396, 127841.0], [109.99177, 414078.0], [110.99027, 278224.0], [111.02286, 62866.0], [121.02834, 84986.0], [122.01504, 148529.0], [123.02286, 210108.0], [124.03072, 54174.0], [126.97225, 181145.0], [127.47397, 57521.0], [127.97076, 165187.0], [128.9693, 58802.0], [146.015, 98418.0], [147.0228, 89928.0], [147.06548, 86753.0], [148.03066, 69753.0], [149.02322, 1010868.0], [150.04628, 971692.0], [151.04956, 137323.0], [160.0072, 56012.0], [177.09088, 57300.0], [182.99928, 55799.0], [184.00726, 527912.0], [185.01514, 327636.0], [186.00426, 222024.0], [187.01215, 91797.0], [193.9682, 60086.0], [203.02564, 159382.0], [205.02277, 57946.0], [205.08565, 57595.0], [213.02129, 110882.0], [218.97629, 61407.0], [219.98398, 3719134.0], [220.98724, 579427.0], [221.98097, 2286110.0], [222.98425, 322337.0], [223.97798, 390997.0], [253.94499, 148375.0], [254.95299, 329668.0], [255.94209, 187557.0], [256.94998, 349915.0], [257.9393, 94393.0], [258.94702, 103314.0], [289.92172, 4329966.0], [290.92511, 612410.0], [291.9187, 5407150.0], [292.92203, 783945.0], [293.91571, 2553950.0], [294.91888, 377218.0], [295.91263, 535235.0], [296.91598, 73875.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98393": "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "144.9839": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "146.99951": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03845": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "185.01498": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 4419034.0], [75.02293, 6029389.0], [85.00727, 2330167.0], [86.01507, 2539083.0], [92.00343, 10022139.0], [93.00198, 3206603.0], [98.01509, 7002333.0], [99.02289, 5541008.0], [108.98393, 1858136.0], [109.99176, 9472445.0], [110.99026, 7249389.0], [122.01502, 2568782.0], [123.02285, 6152980.0], [126.97224, 4695100.0], [127.47616, 1590950.0], [127.97076, 4936486.0], [128.47467, 1699812.0], [144.9839, 1557854.0], [146.01492, 1600908.0], [146.99951, 1744582.0], [147.0228, 3618044.0], [148.03066, 2657064.0], [149.03845, 9980351.0], [150.04626, 28800946.0], [151.04962, 2782250.0], [169.96837, 1575990.0], [184.00726, 15267581.0], [185.01498, 10438484.0], [186.0043, 6247950.0], [187.01201, 3361732.0], [203.02566, 2998792.0], [219.98396, 114490120.0], [220.98727, 15845796.0], [221.98094, 75084184.0], [222.98424, 10050279.0], [223.97798, 12443963.0], [224.98134, 1557077.0], [253.94496, 3163522.0], [254.9529, 17607464.0], [255.94205, 5443356.0], [256.94998, 17173664.0], [257.95276, 3018352.0], [258.94696, 5393340.0], [289.92172, 122066280.0], [290.92508, 15353658.0], [291.9187, 154295952.0], [292.92203, 20451212.0], [293.91568, 61936836.0], [294.91894, 9001801.0], [295.91263, 11631765.0], [296.91598, 1904012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "120.98395": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.9995": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "182.99951": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.9764": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "89", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "collision_energy": "70eV", "peaks_json": [[73.00729, 1413012.0], [73.5112, 828937.0], [74.0151, 2308691.0], [75.02293, 862082.0], [83.97614, 948542.0], [85.00729, 1343116.0], [86.01511, 1285818.0], [91.49956, 828504.0], [92.00346, 4153861.0], [92.50514, 619015.0], [93.00204, 1172871.0], [96.98399, 1005127.0], [98.01511, 3613357.0], [99.02293, 1828363.0], [107.97612, 1159370.0], [108.98399, 5734263.0], [109.48568, 742034.0], [109.98249, 4221164.0], [110.981, 1390199.0], [119.97619, 789206.0], [120.98395, 882507.0], [122.01507, 3084588.0], [123.02289, 2629704.0], [124.03074, 616613.0], [126.97229, 8263970.0], [127.47397, 1095289.0], [127.9708, 8049811.0], [128.47246, 890525.0], [128.96932, 2529931.0], [131.97607, 880075.0], [132.98396, 1166189.0], [134.01502, 785739.0], [134.981, 694237.0], [137.03859, 789862.0], [143.95277, 1944843.0], [144.45679, 667913.0], [144.95129, 2619597.0], [145.45532, 834756.0], [145.94984, 1074221.0], [146.01508, 3121011.0], [147.02284, 2908670.0], [148.03067, 2710110.0], [149.0385, 3709466.0], [157.99167, 883768.0], [158.9995, 623553.0], [162.93959, 939836.0], [163.93811, 645968.0], [181.99165, 1207834.0], [182.99951, 3261786.0], [184.00729, 18871096.0], [185.01062, 3407926.0], [186.00435, 6227024.0], [187.00768, 727016.0], [193.96832, 875071.0], [205.92641, 584848.0], [217.96838, 6022010.0], [218.9764, 5208298.0], [219.96542, 4627166.0], [220.97346, 3082795.0], [221.96242, 1099147.0], [222.97046, 618837.0], [236.98692, 1136109.0], [238.98372, 682602.0], [246.98245, 1204291.0], [248.97952, 815047.0], [253.94508, 57280164.0], [254.94836, 7761293.0], [255.94206, 55440044.0], [256.9454, 7009622.0], [257.93912, 17478932.0], [258.94244, 2150148.0], [259.93622, 2007112.0], [287.90591, 785468.0], [288.914, 23386100.0], [289.9169, 3832980.0], [290.91101, 29685224.0], [291.91394, 4005193.0], [292.90805, 14183492.0], [293.9111, 1775306.0], [294.90497, 2984590.0], [323.88272, 35021692.0], [324.88605, 4293714.0], [325.87967, 55625832.0], [326.883, 7154100.0], [327.87665, 34696428.0], [328.87997, 4499654.0], [329.87372, 11441034.0], [330.87711, 1418243.0], [331.87076, 1811195.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.02287": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.9839": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99945": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97638": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "collision_energy": "70eV", "peaks_json": [[74.01507, 1480924.0], [75.02294, 969196.0], [85.00728, 921775.0], [86.01508, 788128.0], [92.00344, 3230023.0], [93.00199, 968051.0], [98.01511, 2377935.0], [99.0229, 1229602.0], [107.97609, 1234356.0], [108.98396, 4200307.0], [109.98248, 3404975.0], [122.01504, 2039627.0], [123.02287, 1803384.0], [126.97226, 5951016.0], [127.97076, 5522212.0], [128.47243, 704096.0], [128.96927, 1830038.0], [131.97609, 1113315.0], [132.9839, 900849.0], [143.95276, 2042551.0], [144.95128, 2883706.0], [145.94977, 1107744.0], [146.01503, 2175366.0], [147.0228, 1674502.0], [148.03064, 1605556.0], [149.0385, 3296970.0], [182.99945, 2475054.0], [184.00726, 15100134.0], [184.99654, 711499.0], [185.0106, 2250271.0], [186.00429, 4730404.0], [193.9682, 768854.0], [217.96837, 5214658.0], [218.97638, 3481540.0], [219.96535, 4231638.0], [220.9735, 2006493.0], [236.98671, 956661.0], [246.98244, 932084.0], [253.94501, 38403068.0], [254.9483, 5545256.0], [255.94203, 36823152.0], [256.94534, 3474397.0], [257.93909, 11322146.0], [258.94244, 1595360.0], [259.93619, 1010009.0], [287.9061, 1353893.0], [288.91422, 1334546.0], [289.90314, 1845523.0], [290.91119, 1870134.0], [323.88266, 43504888.0], [324.88602, 3190552.0], [325.87961, 69130656.0], [326.88296, 5999174.0], [327.87656, 43809764.0], [328.87994, 5217890.0], [329.87363, 13903349.0], [330.87698, 1536312.0], [331.87064, 2172725.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02295": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02293": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03856": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99953": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97649": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "59", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "collision_energy": "70eV", "peaks_json": [[73.00732, 876875.0], [74.01511, 2011304.0], [83.97617, 860068.0], [85.00729, 1040532.0], [86.0151, 1022134.0], [92.00346, 3116206.0], [93.00201, 1008347.0], [98.01513, 2732094.0], [99.02295, 1703694.0], [107.97613, 934995.0], [108.98399, 4744768.0], [109.9825, 3377600.0], [110.98101, 1075884.0], [122.0151, 1821010.0], [123.02293, 1686068.0], [126.9723, 6111749.0], [127.47396, 862206.0], [127.97081, 5795984.0], [128.96933, 1829834.0], [132.98396, 949485.0], [143.95281, 1700985.0], [144.95132, 2217990.0], [145.94981, 882647.0], [146.01504, 1415864.0], [147.02287, 1890160.0], [148.03068, 1831282.0], [149.03856, 2685573.0], [162.93965, 883833.0], [181.99164, 899784.0], [182.99953, 2628383.0], [184.00734, 13264301.0], [185.01067, 2448793.0], [186.00436, 4226800.0], [217.96843, 5755302.0], [218.97649, 3884486.0], [219.96545, 4241614.0], [220.97359, 2342590.0], [221.96252, 1004010.0], [236.98683, 1022114.0], [246.98244, 1003759.0], [253.9451, 34761116.0], [254.94846, 4932495.0], [255.94211, 33294622.0], [256.94546, 4374900.0], [257.93915, 10524256.0], [258.9426, 1364412.0], [259.93628, 1144513.0], [287.90622, 1272897.0], [289.9032, 1959947.0], [291.90027, 1307598.0], [323.88278, 47302104.0], [324.88611, 6032019.0], [325.87973, 75422216.0], [326.88306, 9608936.0], [327.87665, 47349400.0], [328.88004, 6017132.0], [329.87369, 15151001.0], [330.87704, 1884597.0], [331.87082, 2327663.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.0073": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0073": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "119.99947": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02284": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "168.96046": "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2", "180.98376": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96071": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93759": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87485": "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "92", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.0073, 1335048.0], [73.51123, 663367.0], [74.01509, 1204484.0], [83.97615, 998969.0], [85.0073, 968546.0], [86.01511, 936857.0], [90.49174, 938040.0], [90.99562, 645830.0], [96.98392, 624273.0], [98.01512, 2406776.0], [99.0229, 635152.0], [107.97614, 1442993.0], [108.48004, 1052114.0], [108.98399, 4852882.0], [109.48563, 1050958.0], [109.9825, 3702698.0], [110.98102, 955794.0], [119.99947, 774392.0], [121.0073, 840742.0], [122.01508, 2094049.0], [123.02284, 876160.0], [125.96446, 2576642.0], [126.96302, 2626334.0], [127.96146, 787590.0], [131.97607, 1444228.0], [132.98396, 1355399.0], [133.97305, 811757.0], [134.98096, 660191.0], [143.95281, 6949772.0], [144.45444, 783555.0], [144.95129, 8602262.0], [145.45294, 1003153.0], [145.94981, 6544343.0], [146.015, 2706630.0], [146.94833, 1072226.0], [147.02284, 3247631.0], [148.03064, 1428140.0], [157.99167, 880584.0], [161.43727, 1004084.0], [161.93185, 812571.0], [162.43571, 1630895.0], [162.93036, 647704.0], [163.43433, 1031423.0], [168.96046, 708801.0], [179.9201, 936038.0], [180.91864, 1703436.0], [180.98376, 924600.0], [181.99162, 3164480.0], [182.9994, 3298858.0], [183.98872, 1449937.0], [184.99651, 991955.0], [203.92941, 801798.0], [205.92648, 847739.0], [215.9528, 576653.0], [216.96071, 1801653.0], [217.96841, 15290175.0], [218.95776, 1132590.0], [218.97171, 3016501.0], [219.96544, 9521972.0], [220.96875, 1373041.0], [221.96251, 1576848.0], [227.92937, 662560.0], [229.92647, 597331.0], [251.92946, 3722046.0], [252.93759, 3722838.0], [253.92647, 4167814.0], [254.9346, 3586176.0], [255.92349, 1614014.0], [256.9317, 1169147.0], [287.90616, 31820882.0], [288.90948, 4399560.0], [289.90314, 40485136.0], [290.90652, 5437886.0], [291.90018, 19605134.0], [292.9035, 2509861.0], [293.89728, 4191456.0], [322.87485, 2923034.0], [323.86426, 1060358.0], [324.87192, 4496002.0], [325.88031, 1103428.0], [326.86893, 2946534.0], [328.86588, 924025.0], [357.84381, 29869508.0], [358.84717, 3866049.0], [359.84076, 57028544.0], [360.84412, 7236262.0], [361.83771, 44783812.0], [362.84116, 5676280.0], [363.83475, 18634246.0], [364.83789, 2427742.0], [365.8316, 4302496.0], [366.83496, 572278.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "97.00732": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03851": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "140.90581": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "142.94496": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94475": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "178.92156": "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "238.87964": "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5", "250.87978": "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5", "286.89822": "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True", "322.87491": "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "104", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "collision_energy": "70eV", "peaks_json": [[73.00728, 251454.0], [74.01508, 366070.0], [75.02293, 367961.0], [83.97616, 294491.0], [85.00725, 418892.0], [91.49953, 283128.0], [97.00732, 392521.0], [98.01509, 281507.0], [99.0229, 311640.0], [107.97608, 369111.0], [108.98394, 2181578.0], [109.48558, 387763.0], [109.98245, 1440639.0], [117.93705, 337337.0], [119.9761, 662423.0], [121.00717, 360073.0], [122.01502, 771255.0], [125.96442, 1266073.0], [126.4661, 469269.0], [126.96294, 1219177.0], [127.46696, 284794.0], [127.96144, 370956.0], [130.94495, 291081.0], [131.97609, 1442170.0], [132.98392, 280461.0], [133.97316, 427863.0], [137.03851, 291538.0], [140.90581, 244690.0], [141.93709, 752446.0], [142.94496, 411002.0], [143.95274, 3565736.0], [144.45436, 410113.0], [144.95126, 3051477.0], [145.4529, 489107.0], [145.94975, 2040617.0], [146.01498, 660408.0], [146.94827, 302051.0], [147.02278, 1216762.0], [148.03061, 1193733.0], [155.976, 686115.0], [156.98384, 241009.0], [160.9332, 479063.0], [161.43729, 318829.0], [161.93172, 885015.0], [162.43593, 434564.0], [162.93028, 514086.0], [163.43434, 281251.0], [165.937, 240996.0], [166.94475, 296857.0], [178.92156, 572332.0], [179.92006, 424405.0], [180.91855, 279969.0], [181.99159, 636678.0], [182.9994, 1461336.0], [183.98869, 498377.0], [184.99644, 448225.0], [193.96831, 312512.0], [201.91365, 313873.0], [216.96062, 658632.0], [217.96834, 8389829.0], [218.95766, 336845.0], [218.97162, 1529098.0], [219.96535, 5302854.0], [220.96874, 812624.0], [221.96239, 939484.0], [225.91354, 407466.0], [227.91072, 344461.0], [238.87964, 396996.0], [250.87978, 263145.0], [251.92937, 1710636.0], [252.93752, 1529643.0], [253.92641, 1861917.0], [254.93452, 1343625.0], [255.92345, 771049.0], [256.93155, 451566.0], [263.8877, 253133.0], [273.84851, 239282.0], [286.89822, 293085.0], [287.90607, 15321887.0], [288.90939, 2391700.0], [289.90305, 19137548.0], [290.9064, 2805571.0], [291.90012, 8967636.0], [292.90341, 1243676.0], [293.89719, 1968694.0], [294.90045, 260167.0], [321.86688, 456940.0], [322.87491, 830664.0], [323.86408, 1063280.0], [324.87186, 1337288.0], [325.87997, 909981.0], [326.8689, 909766.0], [327.87738, 399537.0], [328.86572, 300288.0], [357.84369, 12992713.0], [358.84708, 1856743.0], [359.84064, 23564186.0], [360.84399, 3399987.0], [361.83758, 18467184.0], [362.841, 2580178.0], [363.8346, 7369355.0], [364.83792, 1125528.0], [365.83151, 1612944.0], [366.83478, 258171.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00726": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.984": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.0229": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "178.92152": "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96042": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.96062": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96068": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93761": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "97", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.00728, 2001439.0], [73.5112, 888113.0], [74.0151, 1842665.0], [83.97616, 1526535.0], [85.00728, 1628015.0], [86.01511, 1366227.0], [90.49174, 1248544.0], [90.99564, 830658.0], [91.49023, 894521.0], [97.00726, 917867.0], [98.01511, 3617165.0], [99.02293, 870585.0], [107.9761, 2254180.0], [108.48005, 1358138.0], [108.984, 7655590.0], [109.4786, 1433628.0], [109.98252, 5312850.0], [110.981, 1364056.0], [119.97611, 1175901.0], [121.00717, 1206170.0], [122.01506, 3341147.0], [123.0229, 1207866.0], [125.96448, 4264626.0], [126.963, 3894158.0], [127.96148, 1312804.0], [131.97615, 2122677.0], [132.98395, 2094210.0], [133.97311, 1194141.0], [134.981, 1058660.0], [143.95281, 9675491.0], [144.45444, 1069360.0], [144.95131, 12390048.0], [145.45296, 1478164.0], [145.9498, 9017158.0], [146.01502, 3783948.0], [146.94832, 1226440.0], [147.02284, 4203972.0], [148.03068, 2326924.0], [155.97601, 847179.0], [156.98384, 888677.0], [157.99176, 1209532.0], [160.9332, 1034838.0], [161.43747, 884724.0], [161.93181, 1728172.0], [162.4357, 1288316.0], [162.93034, 1094655.0], [163.43446, 823267.0], [168.9418, 1008663.0], [178.92152, 917980.0], [179.92004, 2443621.0], [180.91858, 3005291.0], [180.96042, 1552710.0], [181.9171, 899890.0], [181.99164, 4571687.0], [182.9994, 5260609.0], [183.98871, 1973912.0], [184.99644, 1452372.0], [204.96062, 874804.0], [205.92647, 841973.0], [215.95279, 1051354.0], [216.96068, 2733484.0], [217.9684, 22377460.0], [218.95779, 1576934.0], [218.97174, 4294898.0], [219.96542, 14193202.0], [220.96875, 2031920.0], [221.96251, 2304943.0], [227.92946, 916763.0], [229.9265, 891234.0], [251.92946, 5269947.0], [252.93761, 5308805.0], [253.92647, 5806923.0], [254.93456, 5061928.0], [255.92364, 2290014.0], [256.93173, 1722982.0], [287.90616, 45088884.0], [288.90945, 6196442.0], [289.90314, 59052752.0], [290.90646, 7574166.0], [291.90018, 28169676.0], [292.90353, 3448884.0], [293.89725, 5903061.0], [322.87488, 3360516.0], [323.86414, 1393039.0], [324.87201, 5498215.0], [325.88, 1072410.0], [326.86902, 3467760.0], [328.86612, 1026676.0], [357.84381, 42607844.0], [358.84717, 5473458.0], [359.84076, 82236640.0], [360.84412, 9960571.0], [361.83771, 65406020.0], [362.8411, 8307757.0], [363.83472, 27444266.0], [364.83804, 3473612.0], [365.83157, 6450292.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98393": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.00726, 154588.0], [73.51115, 91322.0], [74.01509, 134361.0], [83.97617, 98881.0], [85.00727, 170146.0], [86.01511, 102755.0], [90.49174, 89333.0], [98.01509, 225434.0], [107.9761, 167810.0], [108.98396, 759054.0], [109.47864, 122336.0], [109.98246, 518143.0], [110.98093, 103489.0], [122.01506, 144111.0], [125.96446, 384918.0], [126.96297, 218407.0], [127.9615, 97388.0], [132.98395, 173538.0], [133.97313, 114920.0], [134.98091, 80850.0], [143.95276, 815390.0], [144.95126, 946592.0], [145.45296, 135219.0], [145.94977, 711756.0], [146.01497, 302571.0], [146.94824, 145203.0], [147.02278, 427874.0], [148.03062, 155194.0], [155.976, 94804.0], [156.98393, 95909.0], [161.93175, 198254.0], [179.92004, 163013.0], [180.91862, 247130.0], [180.98372, 123165.0], [181.99158, 243818.0], [182.9994, 485271.0], [215.95264, 95630.0], [216.96062, 199742.0], [217.96837, 1874667.0], [219.96538, 1460507.0], [221.96242, 234049.0], [227.92929, 97301.0], [251.9294, 481983.0], [252.93759, 283269.0], [253.92644, 248543.0], [254.93457, 392285.0], [255.9236, 147868.0], [256.93167, 91341.0], [287.9061, 4360092.0], [289.90308, 5085083.0], [291.90015, 2231100.0], [292.90344, 100469.0], [293.89719, 614535.0], [324.87192, 131577.0], [326.86899, 86336.0], [357.84372, 3741015.0], [358.84705, 137305.0], [359.8407, 7998616.0], [360.84406, 219766.0], [361.83765, 6181728.0], [362.84106, 418871.0], [363.83469, 2647986.0], [364.83792, 132998.0], [365.8316, 613472.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00728": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00717": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "147.02275": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98392": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.9449": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "250.92168": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "286.89853": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "collision_energy": "70eV", "peaks_json": [[73.00729, 686542.0], [83.97612, 850771.0], [85.00726, 799356.0], [86.01504, 566243.0], [89.98778, 744837.0], [90.49172, 869000.0], [90.99555, 556373.0], [95.9761, 396846.0], [97.00728, 396039.0], [98.01509, 1184580.0], [107.4722, 377646.0], [107.97611, 1843994.0], [108.48001, 947860.0], [108.98396, 967585.0], [109.00729, 1650626.0], [109.47855, 465996.0], [109.97317, 377732.0], [119.97607, 965078.0], [121.0073, 645557.0], [122.01503, 1032812.0], [125.4605, 481384.0], [125.96442, 2729466.0], [126.45908, 832848.0], [126.96295, 3234580.0], [127.46458, 577505.0], [127.96147, 1035292.0], [130.94495, 446993.0], [131.97609, 1901284.0], [132.98389, 810102.0], [133.9731, 832827.0], [142.94493, 2009310.0], [143.94344, 3052032.0], [143.97606, 912445.0], [144.94199, 1849272.0], [145.00717, 602062.0], [146.01498, 2816083.0], [147.02275, 992037.0], [155.97592, 643607.0], [156.98392, 515365.0], [160.93323, 4261446.0], [161.43488, 527440.0], [161.93172, 5616810.0], [162.93024, 4427104.0], [163.43192, 385800.0], [163.92874, 1136300.0], [166.9449, 477973.0], [167.97598, 532801.0], [168.94173, 491041.0], [177.9138, 520576.0], [178.91214, 776584.0], [179.41621, 717685.0], [179.91071, 748976.0], [179.97597, 1560750.0], [180.41482, 687004.0], [180.90932, 467136.0], [180.98372, 739782.0], [181.99158, 2960392.0], [182.99484, 582080.0], [183.98863, 664792.0], [191.95254, 463413.0], [195.90207, 515974.0], [196.90053, 1237884.0], [197.89908, 1155779.0], [198.89745, 626518.0], [215.9527, 2484207.0], [216.96065, 2488143.0], [217.94972, 1323736.0], [218.95773, 1026709.0], [219.94688, 524760.0], [227.9294, 381561.0], [250.92168, 860071.0], [251.92937, 11578834.0], [252.93257, 1989226.0], [253.92639, 11297232.0], [254.92964, 1216110.0], [255.92346, 3549350.0], [256.92673, 384236.0], [257.9205, 422028.0], [263.88754, 408944.0], [285.89041, 1803433.0], [286.89853, 2707007.0], [287.88751, 2580656.0], [288.89554, 3512341.0], [289.88452, 658130.0], [290.89258, 1751022.0], [291.88159, 554055.0], [292.8895, 424499.0], [321.86694, 17859912.0], [322.87021, 1279525.0], [323.86392, 30706872.0], [324.86725, 930191.0], [325.86093, 19753512.0], [326.8642, 1665235.0], [327.858, 6149699.0], [329.8551, 1037769.0], [356.83582, 1109290.0], [357.84363, 755315.0], [358.83286, 2486036.0], [360.83002, 2171418.0], [361.83694, 707133.0], [362.82703, 994409.0], [391.8049, 14021705.0], [392.80823, 2225136.0], [393.8017, 37165104.0], [395.79868, 35567436.0], [396.80209, 2538994.0], [397.79565, 18712486.0], [398.79907, 1073375.0], [399.79269, 5893396.0], [400.79611, 756458.0], [401.78964, 1083357.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03073": "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06198": "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "102.04638": "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "106.07764": "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False", "107.08547": "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05417": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08539": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10109": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0961": "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True", "128.06197": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05704": "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06474": "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07254": "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.08041": "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True", "141.06972": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.09091": "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True", "183.08006": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"}, "num_peaks": "55", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "collision_energy": "70eV", "peaks_json": [[73.0468, 3485.0], [76.03073, 1644.0], [77.03854, 32650.0], [78.0464, 7447.0], [78.91778, 2961.0], [79.05421, 56670.0], [80.05754, 4737.0], [80.91573, 2058.0], [81.06987, 117038.0], [82.07319, 7959.0], [91.05422, 23102.0], [92.06198, 2986.0], [93.06988, 14246.0], [94.04131, 2323.0], [95.08552, 28791.0], [102.04638, 1524.0], [103.05421, 25609.0], [104.06206, 3414.0], [105.06987, 34198.0], [106.07764, 5773.0], [107.08547, 6811.0], [108.09332, 1405.0], [109.1012, 2065.0], [115.05417, 4875.0], [119.08539, 3852.0], [121.10109, 9429.0], [123.11674, 131100.0], [124.12013, 13878.0], [125.0961, 2212.0], [128.06197, 3102.0], [131.08553, 2737.0], [132.05704, 3447.0], [133.06474, 6882.0], [134.07254, 7743.0], [135.08041, 1973.0], [141.06972, 2602.0], [147.06545, 2056.0], [151.024, 3887.0], [152.06171, 2474.0], [153.0033, 2716.0], [153.09091, 9960.0], [155.08537, 1426.0], [168.11444, 4821.0], [183.08006, 1611.0], [192.98, 1683.0], [193.04964, 3039.0], [208.03142, 1634.0], [209.01143, 4096.0], [221.08415, 2379.0], [265.01968, 1850.0], [281.05096, 1431.0], [361.02612, 1588.0], [401.05399, 2560.0], [415.10605, 1637.0], [549.16034, 1658.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "89.03858": "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "96.0933": "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06204": "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10115": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05972": "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06479": "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07256": "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "145.06476": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.09096": "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "collision_energy": "70eV", "peaks_json": [[77.03857, 29518.0], [78.04642, 7631.0], [78.91779, 1802.0], [79.05423, 56765.0], [81.06989, 100583.0], [82.07321, 7537.0], [83.08548, 2844.0], [89.03858, 1418.0], [91.05425, 21011.0], [92.06204, 1650.0], [93.06992, 10489.0], [93.94123, 1736.0], [95.08554, 30522.0], [96.0933, 1893.0], [103.05423, 21984.0], [104.06204, 3310.0], [105.0699, 26431.0], [106.07321, 5806.0], [107.0855, 5804.0], [108.09332, 1848.0], [109.10122, 5441.0], [115.05421, 1417.0], [118.07763, 1419.0], [119.08559, 2463.0], [121.10115, 10034.0], [123.11678, 115400.0], [124.12021, 14638.0], [125.05972, 2925.0], [125.13243, 1409.0], [128.06198, 1960.0], [129.06984, 1221.0], [131.08556, 1872.0], [132.05708, 3865.0], [133.01358, 1281.0], [133.06479, 7864.0], [134.07256, 7547.0], [135.1167, 1294.0], [138.98785, 1304.0], [145.06476, 1588.0], [149.04478, 2719.0], [150.04439, 1243.0], [151.02402, 1378.0], [151.04156, 1492.0], [153.09096, 6850.0], [154.09404, 1629.0], [155.08533, 1206.0], [167.05531, 1414.0], [168.11443, 4174.0], [173.94962, 1526.0], [194.99611, 1534.0], [211.06036, 3222.0], [221.08429, 2537.0], [227.02205, 2978.0], [229.00137, 1221.0], [239.09489, 2157.0], [281.05093, 2444.0], [283.0304, 7340.0], [295.10284, 1200.0], [299.06155, 2721.0], [327.03543, 2045.0], [341.0874, 3375.0], [360.02823, 1600.0], [387.00201, 1986.0], [490.1243, 1179.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0934": "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "99.11684": "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True", "102.0464": "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10118": "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.11683": "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "113.13242": "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06983": "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "121.06471": "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "127.05419": "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "127.14809": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "139.05428": "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.0648": "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "153.06976": "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06473": "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "279.17487": "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"}, "num_peaks": "74", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "collision_energy": "70eV", "peaks_json": [[70.07769, 3510.0], [71.08552, 21197.0], [73.04678, 4767.0], [77.03856, 8628.0], [78.04642, 5465.0], [79.05422, 23285.0], [80.06203, 1944.0], [80.91578, 1887.0], [81.06989, 96153.0], [82.0732, 7502.0], [83.0855, 23717.0], [84.09337, 2735.0], [85.10119, 24189.0], [86.10468, 2479.0], [89.03863, 2639.0], [91.05424, 36454.0], [92.06204, 4145.0], [93.06994, 8173.0], [95.08553, 26969.0], [96.0934, 2220.0], [97.10121, 4761.0], [99.11684, 4921.0], [102.0464, 3306.0], [103.05421, 3584.0], [105.06991, 6015.0], [107.0855, 7005.0], [109.10118, 7318.0], [110.10897, 6989.0], [111.11683, 5002.0], [113.13242, 3659.0], [115.05422, 47963.0], [116.05765, 8746.0], [117.06983, 8991.0], [118.07777, 2249.0], [121.06471, 8312.0], [123.11678, 83964.0], [124.12018, 9484.0], [125.13243, 2098.0], [127.05419, 4706.0], [127.14809, 2727.0], [128.06203, 177502.0], [129.06982, 31044.0], [130.07781, 2865.0], [139.05428, 4981.0], [141.06978, 38413.0], [142.07774, 12383.0], [143.08548, 134305.0], [144.08881, 15731.0], [145.0648, 6924.0], [146.07256, 2016.0], [151.02396, 2692.0], [152.06186, 2647.0], [153.06976, 4249.0], [155.06021, 13523.0], [157.06473, 5177.0], [165.06975, 1897.0], [166.07332, 3661.0], [170.07254, 5459.0], [171.08034, 39488.0], [172.08814, 23004.0], [184.0881, 2283.0], [191.00064, 5279.0], [207.03218, 3478.0], [210.01092, 2131.0], [223.06355, 3839.0], [239.09477, 5068.0], [268.97839, 1807.0], [279.17487, 3177.0], [281.05112, 4049.0], [285.0094, 2923.0], [285.07959, 2107.0], [299.06152, 4915.0], [355.06982, 4485.0], [359.02862, 3360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03077": "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04644": "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04916": "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06996": "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "94.04138": "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04643": "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10123": "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06988": "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "119.08554": "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05415": "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "139.05429": "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.06479": "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07268": "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "147.08026": "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True", "151.11166": "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06483": "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "161.05974": "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True", "166.09874": "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "203.14313": "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O", "279.17438": "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O", "323.16406": "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "collision_energy": "70eV", "peaks_json": [[76.03077, 6235.0], [77.0386, 12240.0], [78.04644, 15050.0], [79.05426, 82590.0], [80.05761, 11321.0], [81.06992, 335579.0], [82.07323, 21731.0], [83.04916, 29385.0], [89.03862, 15634.0], [91.05428, 124019.0], [92.06211, 14026.0], [93.06996, 23327.0], [94.04138, 10329.0], [95.08557, 69865.0], [102.04643, 12473.0], [103.05426, 8861.0], [104.06209, 7170.0], [105.06993, 16792.0], [107.08557, 19992.0], [109.10123, 7041.0], [110.10907, 13938.0], [115.05426, 157655.0], [116.05762, 25247.0], [117.06988, 27691.0], [119.08554, 11783.0], [121.06481, 8628.0], [121.10121, 29752.0], [123.11682, 327467.0], [124.12019, 31329.0], [126.0463, 7522.0], [127.05415, 17997.0], [128.06206, 570465.0], [129.06545, 101824.0], [139.05429, 12926.0], [141.06987, 120877.0], [142.07777, 39941.0], [143.08553, 382121.0], [144.08888, 54648.0], [145.06479, 32280.0], [146.07268, 5936.0], [147.06563, 14518.0], [147.08026, 8246.0], [149.04482, 6220.0], [151.11166, 5992.0], [152.062, 14102.0], [153.06979, 5850.0], [155.06035, 34942.0], [157.06483, 17003.0], [161.05974, 5743.0], [166.09874, 14167.0], [170.07251, 10417.0], [171.08035, 112530.0], [172.08826, 62862.0], [203.14313, 10474.0], [207.03226, 8127.0], [239.09486, 13133.0], [279.17438, 14067.0], [285.00973, 6077.0], [323.16406, 7549.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07772": "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05423": "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "82.07771": "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False", "83.08552": "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04131": "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05692": "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08527": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "183.08028": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "225.11238": "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4", "282.05084": "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"}, "num_peaks": "41", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "collision_energy": "70eV", "peaks_json": [[70.07772, 3204.0], [77.03857, 16516.0], [78.91779, 3265.0], [79.05423, 3114.0], [80.06206, 11895.0], [80.91577, 6056.0], [82.07771, 7123.0], [83.08552, 6697.0], [91.05425, 15744.0], [93.06992, 14017.0], [93.94128, 3024.0], [95.08553, 9494.0], [105.06993, 12040.0], [106.04131, 2863.0], [107.04915, 18566.0], [108.05692, 11930.0], [109.10126, 5001.0], [121.06472, 7453.0], [123.1168, 10641.0], [128.06204, 3733.0], [135.04404, 32272.0], [153.06984, 2976.0], [155.08527, 4164.0], [164.07051, 278034.0], [165.07387, 29044.0], [167.05531, 3470.0], [183.08028, 15423.0], [211.00819, 4021.0], [211.06033, 5791.0], [225.04283, 13760.0], [225.11238, 4767.0], [226.04178, 4429.0], [227.0221, 5511.0], [229.00142, 4649.0], [239.09482, 2864.0], [265.01965, 3277.0], [266.99908, 6288.0], [281.05106, 3075.0], [282.05084, 3896.0], [359.02835, 3395.0], [360.02795, 3051.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06209": "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05698": "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "120.0808": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.10122": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "136.0394": "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "167.0855": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"}, "num_peaks": "22", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "collision_energy": "70eV", "peaks_json": [[77.0386, 85960.0], [79.05426, 185780.0], [80.06209, 39322.0], [81.06992, 238572.0], [82.07327, 18511.0], [91.05428, 70720.0], [93.06995, 81922.0], [94.04137, 19517.0], [95.08556, 74522.0], [105.06994, 26822.0], [107.04917, 218032.0], [108.05698, 47704.0], [120.0808, 17837.0], [121.10122, 38092.0], [123.11681, 214163.0], [124.12022, 18323.0], [135.04407, 149140.0], [136.0394, 27262.0], [164.07054, 1199881.0], [165.07394, 163046.0], [167.0855, 14565.0], [182.10455, 14693.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "inchi": "", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "153.06981": "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "176.06198": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "178.07765": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "collision_energy": "70eV", "peaks_json": [[77.03857, 56682.0], [91.05428, 100368.0], [115.05423, 122107.0], [127.03537, 55190.0], [139.05417, 57087.0], [141.05103, 322726.0], [152.062, 292204.0], [153.06981, 394468.0], [154.07318, 73353.0], [164.062, 117682.0], [165.06984, 3238298.0], [166.07752, 3989494.0], [167.08099, 657728.0], [168.08434, 59478.0], [176.06198, 72465.0], [178.07765, 460872.0], [179.08542, 552822.0], [180.0932, 388519.0], [181.10103, 5209914.0], [182.10442, 725352.0], [183.10777, 59089.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04913": "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False", "88.03075": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "103.04164": "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N", "109.06481": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "123.0804": "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "127.05423": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06464": "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.0573": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.06494": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06497": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05971": "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06734": "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07568": "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False", "290.15393": "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO", "304.16953": "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO", "334.14356": "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True", "349.16678": "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "collision_energy": "70eV", "peaks_json": [[75.02606, 21733.0], [76.03074, 29588.0], [77.03857, 105064.0], [78.04642, 27807.0], [79.05424, 69907.0], [81.06988, 63172.0], [83.04913, 171589.0], [84.09336, 60414.0], [88.03075, 28879.0], [89.03857, 32140.0], [91.05426, 46676.0], [93.06992, 20062.0], [94.04134, 21484.0], [95.08555, 196618.0], [97.1012, 651080.0], [98.10455, 46424.0], [103.04164, 30056.0], [109.06481, 20103.0], [114.03384, 84286.0], [115.05422, 147127.0], [116.04945, 105405.0], [123.0804, 87746.0], [125.09609, 349595.0], [126.0994, 27717.0], [127.05423, 26839.0], [139.0542, 55523.0], [140.04935, 33649.0], [141.06982, 234500.0], [142.07312, 31073.0], [151.02402, 50197.0], [152.06195, 372541.0], [153.06973, 218476.0], [154.07329, 44228.0], [155.0603, 40137.0], [165.06982, 21401.0], [167.05533, 74360.0], [168.05702, 57491.0], [169.06464, 131102.0], [170.06793, 20079.0], [177.0573, 21624.0], [178.06494, 48570.0], [179.06027, 46954.0], [180.08066, 340758.0], [181.06464, 1984242.0], [182.06801, 282913.0], [183.08025, 39950.0], [190.06497, 31057.0], [197.05971, 37224.0], [198.06734, 23097.0], [206.05997, 122488.0], [207.03224, 40348.0], [207.06775, 61437.0], [208.07568, 119643.0], [209.08347, 322968.0], [210.06744, 257220.0], [211.06042, 41834.0], [219.0679, 42983.0], [225.04282, 93236.0], [227.02205, 36968.0], [239.09485, 76553.0], [247.09908, 23685.0], [265.0733, 507390.0], [266.07654, 85455.0], [290.15393, 29532.0], [299.06155, 100278.0], [304.16953, 40606.0], [334.14356, 86672.0], [349.16678, 32043.0], [359.02826, 32863.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08557": "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10121": "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04649": "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10124": "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10121": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06989": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05409": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05412": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06485": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06473": "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07252": "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05969": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "235.11165": "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"}, "num_peaks": "62", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "collision_energy": "70eV", "peaks_json": [[71.08557, 2068.0], [73.04684, 3255.0], [74.01511, 2771.0], [77.03858, 17028.0], [78.04645, 6383.0], [79.05424, 34612.0], [80.06201, 2646.0], [81.06992, 139601.0], [82.07329, 10900.0], [83.08548, 4451.0], [85.10121, 3210.0], [89.03856, 20323.0], [90.04649, 3300.0], [91.05427, 21053.0], [93.06995, 12634.0], [94.04136, 2226.0], [95.08556, 28649.0], [97.10124, 3940.0], [105.06994, 10218.0], [107.08556, 8615.0], [109.10121, 5332.0], [115.05421, 24369.0], [116.062, 4087.0], [117.06989, 2007.0], [121.06476, 16522.0], [123.1168, 159763.0], [124.12017, 20311.0], [127.05409, 2537.0], [128.06204, 13877.0], [129.06984, 9809.0], [131.08556, 2872.0], [139.05412, 6769.0], [141.06985, 13690.0], [142.07776, 3222.0], [145.06485, 3199.0], [147.06561, 2715.0], [152.06195, 14319.0], [153.06979, 47488.0], [154.07768, 19145.0], [155.08546, 29344.0], [156.08885, 7023.0], [164.06192, 2460.0], [165.06982, 39600.0], [166.07314, 7208.0], [168.05693, 45313.0], [169.06473, 11368.0], [181.06467, 22646.0], [182.07252, 15465.0], [183.08037, 191193.0], [184.08824, 50440.0], [185.09148, 5285.0], [191.00078, 2084.0], [193.04996, 3269.0], [197.05969, 2005.0], [207.03229, 4256.0], [226.04187, 8326.0], [235.11165, 2640.0], [252.07819, 2175.0], [266.99912, 2135.0], [281.05112, 2430.0], [299.06162, 2428.0], [355.0697, 6142.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03859": "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "92.06212": "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10126": "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05424": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06483": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.10109": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06468": "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.0726": "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05942": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "198.06747": "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"}, "num_peaks": "55", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "collision_energy": "70eV", "peaks_json": [[73.04681, 13420.0], [77.03858, 52518.0], [78.04643, 28011.0], [79.05424, 189951.0], [80.05762, 13406.0], [81.0699, 671296.0], [82.07324, 50495.0], [89.03859, 85456.0], [90.04642, 15755.0], [91.05425, 99517.0], [92.06212, 10222.0], [93.06994, 30829.0], [95.08554, 142619.0], [97.10126, 8682.0], [103.05421, 10791.0], [105.06992, 48131.0], [107.08554, 43491.0], [109.1012, 17047.0], [115.05424, 89082.0], [116.05759, 19074.0], [121.10118, 71248.0], [122.10449, 9420.0], [123.1168, 858460.0], [124.12022, 93773.0], [127.05424, 11767.0], [128.06203, 76050.0], [129.06982, 53668.0], [139.05417, 29552.0], [141.06985, 61809.0], [142.07764, 15454.0], [145.06483, 15527.0], [149.04478, 19722.0], [152.06195, 54945.0], [153.06978, 212194.0], [154.07761, 86475.0], [155.08539, 129738.0], [156.09328, 29425.0], [157.10109, 10623.0], [164.06201, 17449.0], [165.06981, 177375.0], [166.07312, 30136.0], [168.0569, 209911.0], [169.06468, 60402.0], [181.06467, 122415.0], [182.0726, 53973.0], [183.08034, 808940.0], [184.08366, 223484.0], [185.09157, 14542.0], [193.07591, 14464.0], [197.05942, 16694.0], [198.06747, 8806.0], [209.01154, 9507.0], [225.04285, 10057.0], [227.02208, 10678.0], [252.07805, 12081.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04915": "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.06485": "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04412": "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04941": "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11174": "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06981": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09592": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0854": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.10655": "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.05734": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07764": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06493": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06735": "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "252.07782": "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "collision_energy": "70eV", "peaks_json": [[76.0308, 4979.0], [77.03858, 42402.0], [78.04642, 8623.0], [79.05424, 98211.0], [80.0576, 11842.0], [81.0699, 373502.0], [82.07323, 20638.0], [83.04915, 9802.0], [88.03082, 3963.0], [89.03857, 5668.0], [91.05426, 45265.0], [92.06207, 4737.0], [93.06992, 40490.0], [94.04136, 6308.0], [95.08556, 86727.0], [96.08891, 8937.0], [97.06485, 11502.0], [97.10121, 13769.0], [103.05417, 4774.0], [105.06989, 23485.0], [107.08554, 19232.0], [109.10122, 12700.0], [111.04412, 4320.0], [114.03388, 14935.0], [115.05422, 30482.0], [116.04941, 10578.0], [119.08559, 5121.0], [121.10117, 99111.0], [122.10449, 10491.0], [123.11679, 378371.0], [124.12021, 39539.0], [126.04621, 3840.0], [139.05421, 13615.0], [139.11174, 22582.0], [140.04938, 5227.0], [141.06981, 30149.0], [142.07314, 6038.0], [149.09592, 5489.0], [151.02406, 13523.0], [152.06197, 84833.0], [153.06972, 47916.0], [154.07307, 9579.0], [155.06023, 7438.0], [155.0854, 7302.0], [165.06978, 4995.0], [167.05531, 23188.0], [167.10655, 23884.0], [168.05695, 20042.0], [169.0647, 25870.0], [170.06805, 3908.0], [177.05734, 4641.0], [178.07764, 9313.0], [179.0603, 5629.0], [180.08072, 42508.0], [181.06468, 253709.0], [182.06807, 37325.0], [190.06493, 6970.0], [197.05975, 11441.0], [198.06735, 4936.0], [206.06003, 26244.0], [207.03218, 16884.0], [207.06807, 15919.0], [208.03154, 8365.0], [209.08353, 41255.0], [210.08673, 6747.0], [211.0605, 5062.0], [226.04187, 4267.0], [252.07782, 10732.0], [299.06155, 4258.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "87.04401": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03074": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "114.0338": "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04938": "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06481": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05429": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11171": "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09604": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "167.10664": "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.06467": "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.08545": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08026": "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06496": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06731": "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10205": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "252.07788": "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "collision_energy": "70eV", "peaks_json": [[75.02611, 4378.0], [77.03859, 35509.0], [78.04643, 4554.0], [79.05425, 78019.0], [80.05759, 7270.0], [81.06992, 305071.0], [82.07324, 21961.0], [83.08556, 8374.0], [87.04401, 3452.0], [88.03074, 5432.0], [91.05428, 38140.0], [93.06995, 32349.0], [94.04137, 4757.0], [95.08556, 70935.0], [96.08889, 3834.0], [97.1012, 10088.0], [103.0542, 5766.0], [105.06992, 18854.0], [107.08553, 14383.0], [109.10126, 8980.0], [114.0338, 14910.0], [115.05424, 25587.0], [116.04938, 10372.0], [119.0855, 5175.0], [121.06481, 4597.0], [121.10118, 81102.0], [122.10458, 8481.0], [123.11681, 320912.0], [124.12022, 32617.0], [127.05429, 3815.0], [139.05426, 10204.0], [139.11171, 20968.0], [140.04938, 5273.0], [141.06984, 25699.0], [149.04482, 6578.0], [149.09604, 4960.0], [151.02403, 9407.0], [152.06198, 71352.0], [153.06979, 33407.0], [154.07314, 6561.0], [155.08548, 6155.0], [167.05533, 20198.0], [167.10664, 16279.0], [168.05704, 14904.0], [169.06467, 21256.0], [178.0649, 6974.0], [179.08545, 8206.0], [180.08069, 34821.0], [181.06468, 207550.0], [182.06816, 29384.0], [183.08026, 5955.0], [190.06496, 5926.0], [197.05975, 7559.0], [198.06731, 3217.0], [206.05997, 20629.0], [207.0323, 12998.0], [207.10205, 11773.0], [208.03143, 7608.0], [209.08356, 33809.0], [210.08681, 4434.0], [223.06329, 3229.0], [228.02113, 3623.0], [252.07788, 8357.0], [355.06982, 6181.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.05429": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06999": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04141": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04954": "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08565": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.04408": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06988": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.04445": "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True", "133.06486": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07266": "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06993": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06477": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.06476": "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06155": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04094": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08055": "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05983": "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06772": "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03586": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06018": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.06795": "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False", "208.07593": "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08366": "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "451.1593": "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"}, "num_peaks": "73", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "collision_energy": "70eV", "peaks_json": [[77.03861, 47578.0], [78.04647, 12606.0], [79.05428, 17752.0], [89.03862, 21908.0], [90.04646, 22093.0], [91.05431, 44702.0], [94.0414, 14884.0], [95.04922, 24032.0], [103.05429, 10637.0], [105.06999, 17936.0], [106.04141, 8249.0], [107.0492, 208568.0], [108.0525, 24633.0], [114.03388, 15984.0], [115.05429, 52515.0], [116.04954, 20987.0], [117.06991, 17562.0], [119.08565, 9800.0], [121.06486, 18386.0], [123.04408, 11835.0], [127.03095, 33413.0], [128.06209, 7807.0], [129.06988, 13217.0], [131.08559, 13625.0], [132.04445, 9814.0], [133.06486, 25170.0], [134.07266, 8643.0], [139.0542, 13285.0], [141.06993, 43487.0], [142.07774, 9875.0], [145.06477, 7872.0], [149.04489, 16185.0], [151.02416, 15217.0], [152.06204, 84996.0], [153.06985, 50974.0], [154.07765, 14273.0], [155.06035, 11997.0], [156.03812, 24124.0], [157.04596, 741528.0], [158.04932, 68372.0], [163.00771, 22953.0], [165.00484, 11601.0], [167.05547, 9069.0], [168.05705, 23979.0], [169.06476, 25196.0], [171.06155, 59081.0], [173.04094, 41608.0], [178.06508, 14396.0], [180.08073, 59033.0], [181.06477, 339918.0], [182.06821, 48509.0], [183.08055, 14893.0], [184.03307, 141135.0], [185.03645, 13253.0], [190.06508, 8658.0], [197.05983, 29711.0], [198.06772, 12695.0], [199.0929, 314386.0], [200.09628, 40481.0], [201.03586, 19271.0], [202.0388, 8323.0], [206.06018, 26498.0], [207.03235, 15731.0], [207.06795, 15243.0], [208.07593, 20273.0], [209.01166, 71986.0], [209.08366, 64899.0], [210.08688, 10189.0], [210.99083, 7675.0], [225.04298, 244372.0], [225.07846, 244219.0], [226.04186, 47316.0], [451.1593, 18375.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02608": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "90.04644": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "92.06208": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08556": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05427": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03386": "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06983": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06477": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.03618": "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.03459": "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4", "169.06462": "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06145": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04086": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08017": "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05974": "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03571": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06012": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08356": "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "283.03043": "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2", "285.00973": "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F", "299.06162": "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"}, "num_peaks": "61", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "collision_energy": "70eV", "peaks_json": [[75.02608, 9835.0], [78.04642, 11877.0], [90.04644, 11871.0], [92.06208, 7175.0], [95.04919, 16920.0], [95.08556, 19345.0], [103.05427, 8719.0], [105.06992, 6626.0], [107.04916, 145936.0], [108.05249, 18718.0], [114.03386, 12011.0], [115.05424, 36857.0], [117.06983, 10023.0], [119.08559, 7378.0], [121.06478, 13114.0], [128.06198, 6557.0], [133.06477, 21167.0], [134.03618, 6817.0], [141.06984, 26395.0], [145.10106, 8976.0], [151.02406, 7548.0], [152.06195, 11820.0], [153.06979, 34890.0], [154.07327, 8230.0], [155.08554, 9240.0], [156.0379, 21817.0], [157.04588, 548015.0], [158.04922, 48818.0], [168.05705, 12295.0], [169.03459, 8562.0], [169.06462, 22589.0], [171.06145, 38776.0], [173.04086, 17505.0], [178.07767, 7732.0], [180.08067, 27264.0], [181.06467, 183257.0], [182.06808, 17540.0], [183.08017, 12481.0], [184.03294, 90567.0], [184.08815, 8372.0], [185.03638, 6447.0], [197.05974, 8016.0], [199.0928, 214037.0], [200.09621, 18311.0], [201.03571, 30565.0], [206.06012, 15284.0], [207.03229, 15547.0], [207.10191, 11469.0], [209.08356, 37763.0], [210.08676, 6151.0], [210.99084, 6629.0], [211.06044, 7976.0], [225.04286, 126499.0], [225.07837, 142583.0], [226.04186, 36572.0], [227.02212, 21444.0], [266.99918, 6939.0], [281.05106, 7481.0], [283.03043, 6404.0], [285.00973, 9335.0], [299.06162, 5597.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "88.03068": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03858": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04639": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "113.01526": "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06203": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08546": "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03087": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "140.04958": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.01009": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06975": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.0569": "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.07259": "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False", "171.00203": "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08061": "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06514": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05952": "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06729": "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06001": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04164": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "285.00961": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "419.1279": "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "collision_energy": "70eV", "peaks_json": [[75.02608, 14592.0], [77.03857, 59264.0], [78.04643, 17589.0], [79.05424, 12359.0], [88.03068, 11536.0], [89.03858, 111874.0], [90.04639, 17455.0], [91.05426, 37782.0], [95.08555, 16786.0], [103.05421, 34196.0], [105.0699, 13386.0], [113.01526, 26712.0], [114.03378, 33206.0], [115.05422, 155035.0], [116.06203, 64961.0], [117.06986, 40815.0], [124.00746, 61833.0], [125.01525, 1120647.0], [126.01859, 112807.0], [127.01228, 363147.0], [128.06203, 41546.0], [129.06982, 15483.0], [131.08546, 12477.0], [139.03087, 90597.0], [140.04958, 12352.0], [141.01009, 65617.0], [141.06985, 132381.0], [143.00719, 13904.0], [147.03142, 35364.0], [151.02403, 31766.0], [152.00226, 300698.0], [152.06195, 132072.0], [153.06975, 77394.0], [153.99933, 56006.0], [154.07773, 15741.0], [155.0602, 16457.0], [165.06978, 15733.0], [167.06209, 205940.0], [168.0569, 58484.0], [169.03464, 41486.0], [169.06471, 162993.0], [170.0126, 11503.0], [170.07259, 35482.0], [171.00203, 11332.0], [178.0649, 17341.0], [179.06042, 13127.0], [180.08061, 85110.0], [181.06465, 479338.0], [182.06808, 69678.0], [190.06514, 11516.0], [197.05952, 60943.0], [198.06729, 29730.0], [206.06001, 44585.0], [207.03223, 29534.0], [207.06813, 23357.0], [208.03139, 26373.0], [209.01155, 16664.0], [209.08351, 115820.0], [210.08673, 22656.0], [223.06335, 12484.0], [225.04283, 602857.0], [225.07832, 590504.0], [226.04164, 90837.0], [285.00961, 12327.0], [419.1279, 30668.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06208": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "87.04416": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03856": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.0934": "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05428": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06204": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "109.10121": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03381": "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06208": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06985": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08563": "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03091": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "141.01016": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06982": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.05696": "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "179.08546": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06732": "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06024": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10207": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "211.99058": "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04158": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0221": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "229.00133": "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2", "267.99817": "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN", "283.03036": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "324.98624": "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl", "341.01706": "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl", "419.12869": "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "collision_energy": "70eV", "peaks_json": [[71.08554, 7711.0], [73.04681, 10862.0], [77.03858, 16299.0], [79.05424, 8628.0], [80.06208, 3330.0], [80.91576, 3133.0], [81.06988, 3747.0], [83.08556, 3097.0], [87.04416, 3656.0], [88.03076, 3573.0], [89.03856, 28448.0], [91.05426, 16170.0], [93.06995, 3924.0], [94.04134, 13047.0], [95.08552, 3618.0], [96.0934, 3031.0], [102.04642, 3711.0], [103.05428, 5490.0], [104.06204, 3832.0], [105.06993, 7059.0], [109.10121, 3341.0], [114.03381, 7158.0], [115.05422, 19832.0], [116.06208, 20080.0], [117.06985, 12445.0], [121.06476, 6311.0], [124.00743, 14435.0], [125.01526, 302741.0], [126.01864, 26226.0], [127.01229, 74137.0], [128.06198, 12554.0], [129.06985, 6061.0], [131.08563, 7320.0], [139.03091, 26390.0], [141.01016, 18461.0], [141.06985, 36405.0], [147.06546, 8247.0], [149.04478, 6476.0], [151.024, 9991.0], [152.00227, 4231.0], [152.06195, 30126.0], [153.00325, 3032.0], [153.06982, 19135.0], [153.99933, 13681.0], [154.0777, 7049.0], [155.08548, 5171.0], [165.06982, 5298.0], [166.0733, 3468.0], [167.06207, 54223.0], [168.05696, 14804.0], [169.03462, 36311.0], [169.05924, 21108.0], [179.08546, 4064.0], [180.08073, 15938.0], [181.06467, 111029.0], [182.06819, 8898.0], [183.0804, 6012.0], [191.00081, 5435.0], [192.97998, 3358.0], [196.97513, 10079.0], [197.05966, 7276.0], [198.06732, 7332.0], [206.06024, 6273.0], [207.10207, 3838.0], [208.0313, 7578.0], [209.08366, 10678.0], [210.08675, 5559.0], [211.99058, 3792.0], [223.06364, 3465.0], [225.04283, 148599.0], [225.07834, 87530.0], [226.04158, 29587.0], [227.0221, 15595.0], [228.02106, 6429.0], [229.00133, 8917.0], [251.00397, 3618.0], [265.01971, 5738.0], [267.99817, 3123.0], [283.03036, 11754.0], [324.98624, 3642.0], [341.01706, 3741.0], [419.12869, 8535.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06211": "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.0441": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04645": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.0414": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.04924": "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "114.03397": "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "120.05693": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.10121": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.10908": "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14", "135.11681": "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "139.05431": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "149.13249": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14793": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "153.06976": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "179.08551": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "179.96428": "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00044": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "197.05959": "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.13219": "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17", "197.97476": "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3", "206.06027": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.03137": "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO", "213.05748": "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3", "215.08551": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "215.98541": "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3", "226.04184": "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2", "230.98068": "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br", "234.9727": "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO", "248.98883": "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO", "250.90617": "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True", "252.98344": "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "254.96288": "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3", "265.01978": "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2", "268.97842": "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3", "270.97528": "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO", "279.07202": "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br", "285.00973": "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3", "286.00916": "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3", "287.00653": "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO", "300.06073": "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2", "323.00699": "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO", "324.98645": "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2", "327.99686": "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2", "339.03857": "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO", "341.01767": "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2", "343.99786": "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3", "344.97632": "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3", "345.97668": "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N", "355.06986": "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO", "387.00247": "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2", "400.98492": "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"}, "num_peaks": "144", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "collision_energy": "70eV", "peaks_json": [[73.04682, 6109.0], [74.04641, 4386.0], [74.97178, 1157.0], [76.03079, 4920.0], [77.03859, 15839.0], [79.05425, 3383.0], [79.92563, 1996.0], [80.06211, 2591.0], [80.91576, 2614.0], [81.92363, 3400.0], [85.1012, 4531.0], [87.0441, 1854.0], [88.95096, 1647.0], [89.0386, 5018.0], [89.95053, 1151.0], [90.04645, 893.0], [91.05428, 30144.0], [92.0621, 10288.0], [93.06994, 18118.0], [94.04137, 2501.0], [97.1012, 1073.0], [102.04642, 3174.0], [104.06209, 4116.0], [105.06993, 3640.0], [106.0414, 3391.0], [107.04924, 3037.0], [109.1012, 2807.0], [113.13238, 1370.0], [114.03397, 3197.0], [116.062, 3106.0], [117.01863, 3231.0], [120.05693, 1520.0], [128.06209, 3048.0], [129.06984, 2893.0], [133.01356, 2148.0], [133.10121, 2847.0], [134.10908, 971.0], [135.11681, 1928.0], [138.00792, 1124.0], [139.05431, 3624.0], [142.07771, 2077.0], [147.06555, 9190.0], [149.13249, 1731.0], [151.14793, 1058.0], [152.06206, 4040.0], [153.00334, 3192.0], [153.06976, 1741.0], [154.98259, 1623.0], [155.0855, 2016.0], [162.96991, 2227.0], [163.06074, 1642.0], [164.94897, 4087.0], [166.07318, 1655.0], [166.92834, 2539.0], [167.0554, 3177.0], [169.03461, 7625.0], [171.01392, 4434.0], [171.98817, 51678.0], [174.99394, 1043.0], [179.03442, 2660.0], [179.08551, 1281.0], [179.96428, 1900.0], [180.08067, 16942.0], [180.98013, 1804.0], [181.0647, 88628.0], [182.06799, 8941.0], [182.95955, 2271.0], [183.27495, 887.0], [184.0881, 943.0], [191.00095, 9064.0], [192.00044, 3494.0], [193.04985, 3576.0], [197.05959, 3886.0], [197.13219, 1585.0], [197.97476, 1910.0], [203.00092, 982.0], [206.06027, 4348.0], [207.03229, 40656.0], [208.03137, 5965.0], [209.0116, 5472.0], [209.08368, 2994.0], [212.06384, 4079.0], [213.00639, 2981.0], [213.05748, 1351.0], [215.08551, 1759.0], [215.98541, 2730.0], [221.08437, 4719.0], [222.08392, 2104.0], [223.02722, 1109.0], [224.02643, 1093.0], [226.04184, 8433.0], [229.00143, 10038.0], [230.98068, 1621.0], [234.9727, 1028.0], [240.0943, 1187.0], [248.98883, 1568.0], [250.90617, 6525.0], [252.90463, 24991.0], [252.98344, 2526.0], [254.90257, 8882.0], [254.96288, 1930.0], [265.01978, 5779.0], [266.01993, 3206.0], [266.99918, 13519.0], [267.0686, 2400.0], [267.99817, 4604.0], [268.97842, 5193.0], [270.97528, 2364.0], [271.02756, 1676.0], [279.07202, 2095.0], [285.00973, 1242.0], [285.07947, 5094.0], [286.00916, 2061.0], [287.00653, 2243.0], [295.10263, 1817.0], [300.06073, 4617.0], [302.05896, 985.0], [323.00699, 2381.0], [324.98645, 4040.0], [327.99686, 1275.0], [339.03857, 3477.0], [341.01767, 5920.0], [342.01788, 2554.0], [343.99786, 1644.0], [344.97632, 1961.0], [345.97668, 2638.0], [355.06986, 3949.0], [357.0657, 4465.0], [387.00247, 2777.0], [387.07144, 1639.0], [399.00595, 1401.0], [400.98492, 1093.0], [401.98511, 1228.0], [413.05759, 928.0], [415.10706, 2801.0], [416.10822, 2490.0], [429.08856, 3227.0], [430.08932, 2048.0], [431.08691, 2595.0], [432.08722, 1382.0], [447.34723, 2964.0], [475.07217, 3739.0], [475.14255, 2122.0], [504.10764, 1890.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "80.97361": "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True", "87.99484": "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN", "90.99433": "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True", "91.05423": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "113.97414": "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO", "119.08546": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "132.94806": "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3", "133.95584": "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N", "149.95064": "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P", "151.94777": "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP", "160.9429": "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False", "161.95078": "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True", "163.9478": "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP", "167.91679": "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "171.95169": "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N", "177.9455": "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P", "179.91682": "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True", "180.92459": "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False", "182.92175": "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4", "189.98181": "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P", "191.97899": "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "199.92435": "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP", "201.92142": "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P", "205.93243": "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP", "206.94031": "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P", "207.92946": "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P", "208.93724": "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4", "209.92729": "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True", "210.99078": "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P", "211.92448": "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP", "223.94295": "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P", "225.94009": "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "251.93748": "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True", "259.88275": "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True", "261.88052": "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "287.91391": "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "collision_energy": "70eV", "peaks_json": [[75.02606, 5795.0], [77.03854, 8689.0], [79.05421, 10229.0], [80.91576, 6251.0], [80.97361, 34554.0], [87.99484, 7710.0], [90.99433, 15903.0], [91.05423, 7956.0], [97.10118, 13163.0], [97.97922, 75207.0], [98.98415, 134531.0], [99.97622, 21345.0], [105.06988, 7870.0], [106.94496, 82884.0], [108.94201, 59882.0], [109.0049, 233500.0], [110.93906, 9710.0], [113.97414, 12154.0], [119.08546, 6909.0], [120.94204, 5589.0], [131.0855, 6320.0], [132.94806, 14900.0], [133.95584, 27539.0], [134.94505, 5844.0], [135.11684, 7455.0], [135.9529, 17775.0], [145.10114, 7791.0], [149.95064, 17171.0], [151.94777, 10507.0], [159.11674, 7871.0], [160.9429, 12961.0], [161.95078, 7424.0], [163.9478, 10746.0], [167.91679, 37317.0], [168.92459, 131890.0], [169.91383, 44483.0], [170.9216, 134959.0], [171.95169, 16125.0], [172.91875, 37535.0], [177.9455, 15520.0], [179.91682, 20829.0], [180.92459, 13340.0], [181.91373, 8671.0], [182.92175, 6792.0], [187.14789, 7921.0], [189.16356, 6040.0], [189.98181, 32077.0], [191.97899, 10723.0], [196.91951, 281194.0], [197.92316, 30739.0], [198.91653, 253516.0], [199.92435, 24542.0], [200.91356, 81410.0], [201.92142, 8257.0], [202.91087, 7596.0], [205.93243, 9174.0], [206.94031, 29286.0], [207.92946, 13213.0], [208.93724, 30536.0], [209.92729, 15647.0], [210.99078, 7417.0], [211.92448, 8101.0], [223.94295, 19304.0], [225.04277, 8244.0], [225.94009, 15950.0], [229.19476, 6663.0], [240.90929, 6439.0], [241.91696, 541866.0], [242.92032, 32488.0], [243.91408, 347865.0], [244.21399, 13134.0], [244.91745, 20500.0], [245.9111, 54352.0], [251.93748, 6728.0], [257.22623, 11696.0], [259.88275, 13548.0], [261.88052, 17356.0], [268.97821, 12675.0], [269.94836, 381008.0], [270.9516, 33395.0], [271.94546, 246556.0], [272.94907, 16751.0], [273.94244, 31812.0], [277.89368, 73737.0], [279.89072, 73106.0], [281.88782, 18790.0], [287.91391, 8471.0], [297.97955, 174921.0], [298.98257, 14997.0], [299.97653, 108395.0], [300.06042, 20068.0], [300.97998, 10650.0], [301.97369, 11266.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02607": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04917": "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "109.04479": "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04951": "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03536": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "145.0258": "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06026": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "159.0416": "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "168.05693": "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.02759": "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "179.06032": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07571": "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "225.04288": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "314.07883": "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"}, "num_peaks": "41", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "collision_energy": "70eV", "peaks_json": [[75.02607, 21074.0], [77.03859, 83914.0], [79.05426, 26414.0], [89.0386, 23474.0], [91.05427, 104355.0], [93.06997, 21923.0], [95.04917, 29882.0], [109.04479, 23297.0], [114.03384, 26572.0], [115.05424, 106324.0], [116.04951, 47140.0], [127.03536, 34574.0], [139.05426, 41828.0], [141.05103, 964333.0], [145.0258, 25674.0], [151.02406, 30861.0], [152.062, 254284.0], [153.06979, 169294.0], [154.07324, 23030.0], [155.06026, 22386.0], [159.0416, 34850.0], [161.05722, 300326.0], [168.05693, 68358.0], [169.0647, 105447.0], [177.02759, 26019.0], [178.06508, 33451.0], [179.06032, 35785.0], [180.08073, 329106.0], [181.0647, 2081925.0], [182.06804, 271768.0], [183.08037, 39087.0], [197.03386, 577028.0], [198.03719, 75738.0], [199.03093, 162571.0], [206.06004, 49001.0], [207.06796, 63048.0], [208.07571, 122351.0], [209.08357, 274066.0], [210.08684, 63100.0], [225.04288, 61505.0], [314.07883, 29814.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "inchi": "", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "101.01977": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "107.02916": "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F", "125.01978": "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "137.01971": "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "143.01024": "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True", "145.02589": "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True", "157.02585": "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True", "159.04155": "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "191.01131": "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "199.03088": "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"}, "num_peaks": "26", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "collision_energy": "70eV", "peaks_json": [[77.03858, 280385.0], [87.02296, 197477.0], [91.05427, 592372.0], [93.06993, 244846.0], [101.01977, 347618.0], [107.02916, 336119.0], [125.01978, 262532.0], [127.03537, 2989056.0], [128.03871, 229570.0], [137.01971, 578238.0], [141.051, 5219536.0], [142.05437, 476028.0], [143.01024, 233560.0], [145.02589, 279103.0], [157.02585, 445659.0], [159.04155, 316456.0], [161.05719, 1793897.0], [163.01645, 236417.0], [165.02583, 359237.0], [176.02438, 404157.0], [177.03206, 17756670.0], [178.03536, 1512541.0], [191.01131, 191421.0], [197.03381, 3212558.0], [198.03716, 273577.0], [199.03088, 1031588.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "inchi": "", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.984": "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True", "75.00414": "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2", "77.03861": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05428": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.01356": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.06994": "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.984": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99969": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.99474": "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "99.00413": "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2", "101.01979": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "108.96071": "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06489": "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "113.00092": "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4", "113.01527": "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True", "115.03094": "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "120.96069": "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True", "124.9556": "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O", "125.01534": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "137.00095": "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4", "137.05975": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "141.02591": "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "153.01015": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "155.00717": "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O", "160.99196": "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True", "176.99576": "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O", "189.03212": "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4", "191.00232": "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True", "243.07919": "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4", "292.99878": "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True", "307.05072": "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O", "335.04565": "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "collision_energy": "70eV", "peaks_json": [[72.984, 135721.0], [75.00414, 219782.0], [77.03861, 315433.0], [79.05428, 257644.0], [81.01356, 97454.0], [81.06994, 152393.0], [84.984, 229683.0], [86.99969, 168153.0], [89.03863, 137478.0], [91.05428, 3563412.0], [92.05762, 315817.0], [92.99474, 83785.0], [93.06996, 335026.0], [95.04919, 129490.0], [99.00413, 221285.0], [101.01979, 117413.0], [108.96071, 248360.0], [109.06489, 358466.0], [110.95774, 222972.0], [112.00748, 80571.0], [113.00092, 81353.0], [113.01527, 193389.0], [115.03094, 103570.0], [119.06043, 291199.0], [120.96069, 114854.0], [122.95774, 176220.0], [124.9556, 85831.0], [125.01534, 365426.0], [127.03094, 3306818.0], [128.03433, 382819.0], [129.02795, 1121039.0], [130.03139, 119634.0], [137.00095, 144372.0], [137.05975, 161977.0], [141.02591, 120028.0], [143.01034, 1309310.0], [144.01375, 84344.0], [149.04486, 111851.0], [153.01015, 198105.0], [155.00717, 75117.0], [160.99196, 75411.0], [163.01645, 7489238.0], [164.01984, 577055.0], [165.00458, 1073062.0], [166.00792, 77233.0], [167.00162, 169406.0], [176.99576, 159450.0], [189.03212, 188907.0], [191.00232, 80325.0], [243.07919, 162500.0], [292.99878, 141189.0], [307.05072, 95586.0], [335.04565, 602262.0], [336.04907, 95435.0], [337.04263, 191767.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06476": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07265": "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07593": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "225.04292": "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2", "255.05728": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "35", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 122044.0], [78.04646, 35948.0], [79.05428, 34425.0], [89.03862, 174542.0], [90.04647, 31073.0], [91.05429, 436047.0], [115.05429, 138131.0], [127.03095, 550642.0], [128.06209, 175988.0], [129.02797, 251794.0], [130.03139, 31150.0], [139.05423, 29418.0], [141.06988, 37237.0], [152.06201, 128686.0], [153.06985, 427458.0], [154.07765, 168769.0], [155.06033, 40228.0], [155.08548, 351746.0], [156.08885, 39178.0], [163.00758, 308163.0], [165.00464, 205199.0], [165.06987, 430868.0], [166.07327, 64548.0], [167.00165, 29505.0], [168.05693, 454171.0], [169.06032, 80604.0], [181.06476, 223111.0], [182.07265, 136206.0], [183.08038, 2873350.0], [184.08372, 449815.0], [193.07593, 32400.0], [218.04939, 30618.0], [219.08066, 36934.0], [225.04292, 31963.0], [255.05728, 70393.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "inchi": "", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03861": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "108.96074": "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06482": "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "182.07266": "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07596": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "255.0573": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "39", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 89998.0], [79.05428, 24399.0], [89.03861, 144267.0], [90.04646, 28973.0], [91.05429, 419906.0], [92.05766, 39375.0], [93.06997, 44665.0], [95.04922, 32163.0], [108.96074, 24573.0], [109.06482, 34539.0], [115.05427, 152096.0], [116.0576, 22450.0], [119.06042, 31463.0], [127.03095, 532000.0], [128.06209, 151615.0], [129.02797, 244909.0], [130.0314, 21956.0], [139.05424, 44160.0], [141.06988, 69483.0], [152.06203, 105191.0], [153.06985, 358315.0], [154.07767, 143242.0], [155.08548, 264732.0], [156.08887, 42405.0], [163.00758, 318749.0], [165.00462, 200413.0], [165.06987, 357098.0], [166.07333, 54206.0], [167.00165, 36417.0], [168.05696, 389725.0], [169.06036, 90372.0], [181.06477, 171677.0], [182.07266, 120269.0], [183.0804, 2148120.0], [184.08377, 342251.0], [185.08702, 25043.0], [193.07596, 31093.0], [219.08066, 22534.0], [255.0573, 44634.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04641": "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "92.06205": "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04133": "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True", "104.06192": "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "106.07774": "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False", "107.08551": "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04401": "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11678": "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "116.06206": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "119.08556": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0596": "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07256": "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08032": "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "149.13231": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.09084": "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "51", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "collision_energy": "70eV", "peaks_json": [[77.03857, 28189.0], [78.04641, 3627.0], [79.05422, 114084.0], [80.05756, 7447.0], [80.91576, 5079.0], [81.06988, 167646.0], [82.07324, 15296.0], [83.0855, 5395.0], [91.05424, 44509.0], [92.06205, 7027.0], [93.0699, 41981.0], [94.04133, 7185.0], [95.08552, 41118.0], [96.08888, 4779.0], [97.1012, 8812.0], [104.06192, 2446.0], [105.06988, 26241.0], [106.07774, 3017.0], [107.08551, 15735.0], [108.05694, 20025.0], [109.10114, 7918.0], [111.04401, 2981.0], [111.11678, 5504.0], [116.06206, 2359.0], [119.08556, 7810.0], [121.06475, 17662.0], [122.06799, 2713.0], [123.11676, 161507.0], [124.12018, 16329.0], [125.0596, 5034.0], [128.06195, 4120.0], [130.07761, 2114.0], [133.06482, 5107.0], [134.07256, 3275.0], [135.08032, 5794.0], [136.08823, 33292.0], [137.09152, 6315.0], [149.13231, 2844.0], [150.04417, 5103.0], [153.09084, 12718.0], [168.11429, 5728.0], [193.04967, 3075.0], [210.01076, 3623.0], [221.08417, 4618.0], [223.06361, 4912.0], [240.09386, 3075.0], [252.98322, 1767.0], [285.00964, 7726.0], [326.96594, 1685.0], [356.06967, 6731.0], [417.03497, 1843.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04639": "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08545": "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10116": "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04398": "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11684": "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04904": "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05964": "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "133.06473": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08037": "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "139.11165": "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True", "153.09082": "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True", "165.06969": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "237.16348": "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"}, "num_peaks": "47", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "collision_energy": "70eV", "peaks_json": [[77.03854, 47154.0], [78.04639, 11001.0], [79.05421, 185043.0], [80.05749, 14070.0], [80.91573, 3163.0], [81.06986, 245694.0], [82.0732, 16380.0], [83.08545, 3569.0], [91.05421, 117345.0], [92.05756, 10904.0], [93.06988, 65191.0], [94.04131, 10420.0], [95.0855, 63316.0], [96.08887, 6089.0], [103.05421, 4124.0], [105.06985, 33523.0], [106.07327, 6329.0], [107.08549, 34703.0], [108.05691, 31851.0], [109.10116, 10746.0], [111.04398, 3585.0], [111.11684, 3119.0], [115.05418, 3425.0], [119.04904, 8690.0], [121.06473, 30147.0], [122.10892, 4851.0], [123.11674, 260756.0], [124.12011, 26556.0], [125.05964, 7241.0], [133.06473, 5951.0], [135.08037, 3383.0], [136.08816, 55709.0], [137.09142, 7685.0], [139.11165, 3724.0], [153.09082, 21039.0], [154.0775, 3701.0], [165.06969, 2825.0], [167.05522, 4493.0], [168.11432, 8785.0], [209.01143, 3741.0], [221.08417, 3143.0], [227.02193, 3590.0], [237.16348, 3050.0], [281.05087, 4505.0], [285.00961, 6199.0], [355.06961, 4563.0], [359.02817, 5503.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.0777": "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06205": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "99.11686": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04942": "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11676": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10089": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.00156": "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.94968": "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO", "174.99385": "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.06033": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05963": "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.05998": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10181": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.07565": "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "221.0843": "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2", "223.06351": "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "225.04283": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "265.01968": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05102": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "301.05817": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "355.06967": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "80", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "collision_energy": "70eV", "peaks_json": [[71.08553, 9519.0], [73.0468, 6543.0], [75.02607, 13304.0], [76.03078, 5603.0], [77.03856, 50472.0], [78.04641, 10999.0], [79.05423, 85538.0], [80.06203, 4496.0], [81.0699, 16871.0], [82.0777, 6905.0], [83.08553, 8188.0], [84.98397, 4436.0], [89.03857, 6375.0], [91.05425, 23828.0], [92.06205, 17591.0], [93.06992, 48544.0], [94.07774, 72686.0], [95.08554, 20713.0], [96.08881, 5993.0], [97.10124, 5001.0], [99.11686, 4058.0], [103.05421, 5792.0], [105.06992, 15398.0], [107.08553, 13278.0], [115.05421, 32285.0], [116.04942, 19272.0], [119.0855, 4808.0], [123.11676, 7641.0], [125.01533, 5886.0], [127.03088, 102233.0], [128.062, 22950.0], [129.02791, 11900.0], [135.1167, 7001.0], [140.04935, 5764.0], [141.06984, 35669.0], [142.07774, 5538.0], [145.10089, 7786.0], [147.06545, 12140.0], [151.02405, 6605.0], [152.06197, 36771.0], [153.00331, 6812.0], [153.06972, 33055.0], [155.06033, 4182.0], [163.00751, 51893.0], [164.01082, 5093.0], [165.00455, 23021.0], [165.06975, 6434.0], [167.00156, 7461.0], [169.06454, 26034.0], [170.06796, 4715.0], [172.99597, 39000.0], [173.94968, 5611.0], [174.99385, 20628.0], [178.0649, 12688.0], [179.06033, 5617.0], [180.08066, 33155.0], [181.06467, 392954.0], [182.06804, 43407.0], [192.98001, 5461.0], [194.99583, 4050.0], [197.05963, 14743.0], [198.95419, 3943.0], [206.05998, 27828.0], [207.03224, 23960.0], [207.10181, 17154.0], [208.07565, 23728.0], [209.01155, 12704.0], [209.08348, 70404.0], [210.08675, 12542.0], [214.98561, 4107.0], [221.0843, 5177.0], [223.06351, 6795.0], [225.04283, 4609.0], [226.04163, 5544.0], [265.01968, 5158.0], [266.01938, 4396.0], [281.05102, 7803.0], [285.00958, 40974.0], [301.05817, 4633.0], [355.06967, 4065.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08549": "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.9839": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "88.03084": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06989": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10115": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "108.96059": "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11688": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "125.01535": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14812": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06206": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06978": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05722": "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.07736": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.05977": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "184.0881": "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "190.06461": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05956": "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.06014": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10194": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03134": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "265.0199": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "355.06976": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "72", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "collision_energy": "70eV", "peaks_json": [[73.04679, 3509.0], [74.01511, 2261.0], [75.02609, 2869.0], [76.03075, 3016.0], [77.03857, 16047.0], [79.05424, 7453.0], [80.06206, 2388.0], [81.06988, 2519.0], [83.08549, 7231.0], [84.9839, 1955.0], [88.03084, 2517.0], [89.03854, 3574.0], [91.05425, 101230.0], [92.06207, 9216.0], [93.06989, 9131.0], [95.08554, 4709.0], [97.10115, 2066.0], [103.05426, 2120.0], [105.0699, 3128.0], [108.96059, 5691.0], [109.1012, 12494.0], [110.95766, 3904.0], [111.11688, 4360.0], [114.03378, 8329.0], [115.05421, 10458.0], [116.04945, 10456.0], [119.08559, 8639.0], [125.01535, 4442.0], [127.03088, 134997.0], [127.14812, 1974.0], [128.06206, 14550.0], [129.02791, 44678.0], [139.05418, 5345.0], [141.06978, 13197.0], [142.07317, 2650.0], [151.024, 6578.0], [152.06195, 34139.0], [153.00328, 2060.0], [153.06969, 19302.0], [154.07759, 3718.0], [155.08546, 1757.0], [163.00752, 74164.0], [164.01102, 4619.0], [165.00453, 45763.0], [167.00159, 8144.0], [167.05534, 8536.0], [168.05722, 8969.0], [169.03461, 12391.0], [171.01372, 3002.0], [178.07736, 1802.0], [179.05977, 1728.0], [180.08063, 25663.0], [181.06464, 155107.0], [182.06812, 22920.0], [183.08025, 2917.0], [184.0881, 1895.0], [190.06461, 1757.0], [197.05956, 5178.0], [206.06014, 12266.0], [207.03224, 2283.0], [207.10194, 5075.0], [208.03134, 6571.0], [209.01152, 2267.0], [209.08368, 31139.0], [210.08688, 4182.0], [227.02203, 19844.0], [241.09155, 2702.0], [251.85982, 2059.0], [265.0199, 4373.0], [266.01984, 2284.0], [299.06152, 3833.0], [355.06976, 2155.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07768": "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "108.96067": "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10117": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11683": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "113.03851": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.03095": "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "116.04947": "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08545": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11667": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.04927": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "131.08554": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05701": "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.06509": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "178.96446": "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2", "179.06035": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "180.98021": "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00035": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "196.97522": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.97456": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "198.06744": "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.1019": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "222.08366": "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N", "223.0634": "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "228.02101": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98839": "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O", "250.96756": "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl", "265.01987": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05106": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "301.05823": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "302.05862": "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True", "341.01758": "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2", "355.06979": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O", "361.02551": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "95", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "collision_energy": "70eV", "peaks_json": [[75.02606, 2479.0], [76.03075, 5060.0], [77.03857, 30262.0], [79.05425, 9764.0], [79.92562, 2559.0], [80.91579, 3733.0], [81.0699, 2274.0], [82.07768, 2193.0], [88.03082, 4924.0], [89.03859, 7018.0], [91.05426, 40841.0], [92.05766, 8519.0], [93.06996, 7515.0], [97.10124, 3178.0], [98.03635, 2416.0], [108.96067, 5015.0], [109.10117, 10180.0], [110.10908, 2219.0], [110.95767, 3711.0], [111.11683, 3690.0], [113.03851, 2012.0], [114.03384, 7723.0], [115.03095, 4045.0], [116.04947, 10707.0], [118.99786, 1934.0], [119.08545, 10171.0], [120.97701, 5015.0], [123.11667, 2746.0], [127.03088, 116149.0], [128.06203, 15531.0], [129.02792, 39836.0], [130.07767, 2397.0], [131.04927, 5666.0], [131.08554, 6570.0], [133.01347, 3152.0], [135.06244, 1804.0], [139.05424, 5494.0], [142.07771, 3623.0], [146.93837, 1912.0], [149.04478, 6348.0], [153.00304, 2845.0], [153.06978, 29359.0], [155.0855, 7731.0], [156.03806, 2969.0], [163.00751, 67781.0], [164.01086, 4341.0], [165.00459, 47240.0], [166.00784, 2732.0], [167.00146, 5586.0], [168.05701, 9867.0], [171.95164, 3433.0], [178.06509, 5988.0], [178.96446, 2215.0], [179.06035, 4485.0], [180.08069, 22605.0], [180.98021, 2986.0], [181.06468, 170043.0], [182.06808, 3574.0], [191.00093, 6119.0], [192.00035, 3319.0], [193.04985, 2668.0], [194.99602, 3895.0], [196.97522, 2164.0], [197.05966, 14805.0], [197.97456, 2704.0], [198.06744, 4705.0], [207.03229, 40969.0], [207.1019, 12659.0], [208.03154, 12792.0], [209.01154, 9948.0], [209.08345, 26375.0], [210.08666, 2158.0], [211.06046, 6684.0], [222.08366, 2552.0], [223.0634, 4123.0], [228.02101, 3223.0], [248.98839, 2886.0], [250.96756, 3242.0], [265.01987, 2606.0], [266.01932, 2399.0], [281.05106, 13683.0], [282.04999, 6076.0], [295.10315, 2243.0], [301.05823, 1745.0], [302.05862, 3225.0], [341.01758, 4932.0], [355.06979, 3015.0], [356.06943, 2705.0], [361.02551, 1956.0], [415.03766, 2093.0], [415.10611, 2925.0], [416.03723, 1940.0], [418.99466, 1995.0], [429.08844, 5174.0], [489.12549, 1773.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07774": "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False", "73.0284": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.09341": "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "87.04411": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06204": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06991": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04135": "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "100.05191": "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False", "102.04644": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.062": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07782": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96064": "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03393": "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05701": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.11687": "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.13235": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08553": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10126": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.06552": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11678": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "149.13258": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0603": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "161.13261": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "163.14807": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.14815": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "179.08539": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "184.0332": "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO", "184.08801": "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "193.97964": "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN", "195.99545": "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN", "196.9751": "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "201.03603": "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03139": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "212.98785": "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O", "214.98572": "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False", "228.021": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98802": "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O", "266.01968": "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2", "266.99912": "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl", "268.97855": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "271.02768": "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2", "279.07223": "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2", "281.05112": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "283.03046": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "285.07953": "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O", "324.98648": "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2", "326.96594": "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3", "327.03546": "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O", "342.99686": "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3", "361.02506": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "141", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "collision_energy": "70eV", "peaks_json": [[70.07774, 387.0], [73.0284, 1680.0], [74.01511, 790.0], [75.02606, 2066.0], [76.03075, 830.0], [77.03857, 6113.0], [78.04643, 2696.0], [79.05423, 4449.0], [80.06201, 907.0], [80.91578, 1713.0], [81.06991, 3076.0], [81.92355, 1232.0], [84.09341, 644.0], [87.04411, 2008.0], [89.03859, 1487.0], [91.05426, 28205.0], [92.06204, 2611.0], [93.06991, 3649.0], [94.04135, 3047.0], [95.08554, 4562.0], [96.08891, 1586.0], [100.05191, 378.0], [102.04644, 789.0], [104.062, 1408.0], [105.06989, 4722.0], [106.07782, 885.0], [107.04913, 12008.0], [108.96064, 1208.0], [109.10128, 5701.0], [114.03393, 2279.0], [115.05424, 7598.0], [116.04948, 6013.0], [117.01867, 700.0], [117.06986, 3548.0], [118.07323, 2268.0], [119.08559, 3319.0], [120.05701, 1622.0], [121.06468, 985.0], [126.04633, 954.0], [127.03089, 37317.0], [128.062, 4431.0], [129.02788, 13118.0], [130.07761, 978.0], [131.08556, 1414.0], [133.01355, 810.0], [133.06482, 3957.0], [135.11687, 864.0], [137.0085, 715.0], [137.13235, 1233.0], [138.98779, 429.0], [139.05421, 2414.0], [140.06206, 821.0], [141.06982, 12231.0], [142.07777, 2574.0], [143.08553, 2508.0], [145.10126, 1539.0], [147.06552, 1339.0], [147.11678, 701.0], [149.13258, 730.0], [150.0444, 755.0], [151.02403, 1825.0], [152.06195, 8863.0], [153.06984, 7239.0], [154.07762, 1360.0], [154.98247, 1118.0], [155.0603, 2595.0], [155.08553, 3869.0], [156.09312, 594.0], [157.04588, 15151.0], [161.13261, 771.0], [163.00749, 21020.0], [163.05417, 1652.0], [163.14807, 1346.0], [164.01065, 799.0], [164.94879, 3281.0], [165.00453, 11706.0], [165.06973, 2089.0], [165.16365, 416.0], [167.00172, 2043.0], [168.0571, 4927.0], [169.03462, 9278.0], [169.06461, 9382.0], [171.95175, 1742.0], [173.1324, 479.0], [175.14815, 531.0], [179.08539, 789.0], [180.08069, 6679.0], [181.06468, 35788.0], [182.06798, 5706.0], [184.0332, 3314.0], [184.08801, 3326.0], [191.00099, 1197.0], [192.00058, 453.0], [193.97964, 420.0], [195.99545, 829.0], [196.9751, 3226.0], [197.05962, 5945.0], [198.95433, 3122.0], [199.0928, 6009.0], [201.03603, 450.0], [201.16351, 589.0], [202.07754, 644.0], [206.05988, 6096.0], [207.10191, 1505.0], [208.03139, 1951.0], [209.01154, 747.0], [209.08369, 18868.0], [210.08688, 3123.0], [212.98785, 2222.0], [213.04038, 1102.0], [214.98572, 1209.0], [225.04286, 13505.0], [225.07803, 4373.0], [226.04179, 2950.0], [228.021, 1588.0], [248.98802, 2700.0], [266.01968, 462.0], [266.99912, 1961.0], [267.99829, 1626.0], [268.97855, 2959.0], [271.02768, 687.0], [279.07223, 434.0], [281.05112, 1462.0], [283.03046, 2330.0], [284.02988, 1692.0], [285.00964, 587.0], [285.07953, 1070.0], [286.00906, 475.0], [295.10303, 2431.0], [324.98648, 1980.0], [326.96594, 1368.0], [327.03546, 724.0], [339.03839, 687.0], [342.99686, 985.0], [357.0661, 2511.0], [359.02835, 3686.0], [361.02506, 1599.0], [400.98431, 928.0], [415.03699, 1393.0], [416.10632, 913.0], [491.12134, 551.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "83.08559": "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06998": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "107.08559": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09358": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96073": "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08551": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05713": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "125.01531": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "135.0625": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "152.06206": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "159.06033": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "161.13252": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "166.07758": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05272": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06052": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "178.07768": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "183.08054": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "184.0881": "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN", "198.07159": "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "205.05299": "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99104": "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO", "215.05035": "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05824": "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06384": "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "224.05051": "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "285.07965": "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False", "300.06085": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"}, "num_peaks": "66", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "collision_energy": "70eV", "peaks_json": [[74.01516, 3085.0], [75.02612, 5837.0], [77.03863, 3309.0], [78.04647, 7019.0], [78.91786, 2764.0], [83.08559, 5681.0], [84.98397, 3372.0], [87.04411, 2496.0], [89.03864, 2790.0], [91.05431, 104071.0], [92.05766, 13388.0], [93.06998, 6598.0], [93.9414, 2724.0], [94.0414, 10717.0], [104.06209, 2446.0], [107.04917, 5222.0], [107.08559, 5580.0], [108.09358, 2718.0], [108.96073, 2148.0], [115.05425, 3744.0], [119.08551, 7665.0], [120.05713, 2961.0], [125.01531, 2376.0], [127.03095, 113874.0], [129.02802, 38935.0], [135.0625, 2059.0], [139.05424, 6908.0], [149.04491, 4342.0], [151.02414, 13757.0], [152.06206, 4237.0], [159.06033, 2846.0], [161.13252, 2200.0], [163.00761, 69958.0], [164.01088, 3431.0], [165.00465, 35079.0], [166.07758, 1999.0], [169.03467, 11647.0], [169.06454, 10267.0], [170.05272, 13845.0], [171.06052, 6825.0], [177.05727, 3428.0], [178.07768, 5743.0], [183.08054, 2972.0], [184.0881, 9243.0], [198.07159, 13404.0], [199.05534, 85192.0], [200.05859, 18126.0], [205.05299, 2987.0], [206.06009, 190039.0], [207.03238, 32947.0], [207.06338, 10910.0], [210.99104, 2988.0], [211.06055, 3391.0], [215.05035, 6742.0], [216.05824, 3291.0], [223.06384, 13436.0], [224.05051, 4861.0], [226.04163, 2447.0], [227.0222, 37560.0], [227.0398, 23460.0], [228.07744, 3209.0], [285.07965, 2812.0], [300.06085, 2408.0], [313.11368, 2626.0], [342.99674, 3076.0], [344.97629, 2326.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "75.02609": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07772": "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98392": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08559": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "98.99971": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06991": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96065": "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.0649": "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01537": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06529": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "132.02443": "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "133.04472": "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F", "134.04019": "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "135.06249": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "159.06036": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "169.06453": "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06046": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "177.05739": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07767": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04915": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "181.06474": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "186.04733": "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "187.05502": "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "198.07117": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99075": "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3", "215.05022": "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05827": "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "224.05057": "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "267.99799": "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO", "268.97839": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "283.03049": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"}, "num_peaks": "77", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "collision_energy": "70eV", "peaks_json": [[71.08553, 5654.0], [75.02609, 9982.0], [77.03858, 23059.0], [79.05425, 13334.0], [81.06991, 6305.0], [82.07772, 2814.0], [83.08553, 4858.0], [84.98392, 3303.0], [85.1012, 8366.0], [89.03859, 2585.0], [91.05428, 148204.0], [92.06206, 12517.0], [93.06994, 12385.0], [94.04137, 3441.0], [95.08559, 9405.0], [98.99971, 2559.0], [105.06991, 5326.0], [107.04919, 4750.0], [108.96065, 8612.0], [109.0649, 18323.0], [110.95779, 7642.0], [115.05418, 2484.0], [119.06031, 13834.0], [120.97719, 3115.0], [121.06478, 8601.0], [125.01537, 7569.0], [127.03091, 192499.0], [128.06203, 24238.0], [129.02795, 61862.0], [130.06529, 3159.0], [132.02443, 10838.0], [133.04472, 14805.0], [134.04019, 4536.0], [135.06249, 2560.0], [139.05418, 9493.0], [151.02405, 19048.0], [153.0034, 5664.0], [159.06036, 14681.0], [163.00754, 103177.0], [164.01076, 6876.0], [165.00456, 64242.0], [166.00794, 3034.0], [167.0016, 11619.0], [167.0553, 7972.0], [169.03462, 11413.0], [169.06453, 11784.0], [170.05249, 25181.0], [171.06046, 10416.0], [172.06799, 2355.0], [177.05739, 9944.0], [178.07767, 2926.0], [179.04915, 16319.0], [181.06474, 3814.0], [186.04733, 4016.0], [187.05502, 6255.0], [198.07117, 17756.0], [199.05527, 155880.0], [200.0585, 19907.0], [206.06003, 234217.0], [207.03232, 29200.0], [207.06331, 36186.0], [209.01152, 2624.0], [210.99075, 4236.0], [211.06047, 4170.0], [215.05022, 16705.0], [216.05827, 4818.0], [224.05057, 6614.0], [225.04286, 2917.0], [226.04178, 39322.0], [227.02212, 35676.0], [227.03966, 30702.0], [228.02115, 7105.0], [228.03928, 6125.0], [229.0015, 2603.0], [267.99799, 3124.0], [268.97839, 5515.0], [283.03049, 5800.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01513": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.0934": "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "85.10123": "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.04417": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06214": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "108.96072": "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "116.0621": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06992": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06479": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11684": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03093": "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14804": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "130.03131": "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.02457": "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.03998": "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06558": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11685": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "152.06223": "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN", "154.0777": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05261": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "177.05737": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08537": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.06454": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "186.04735": "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "196.97519": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.97458": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "208.03149": "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN", "210.99095": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "216.05847": "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06377": "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "228.02124": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "265.02002": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "285.00973": "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO", "300.06073": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05826": "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO", "327.03558": "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True", "341.01788": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "344.97607": "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3", "357.06616": "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3", "360.02817": "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2", "399.00568": "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"}, "num_peaks": "89", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "collision_energy": "70eV", "peaks_json": [[71.08554, 5063.0], [74.01513, 2124.0], [76.03078, 3487.0], [77.03859, 18424.0], [80.91579, 1602.0], [81.92351, 1652.0], [83.08554, 3725.0], [84.0934, 2952.0], [85.10123, 7668.0], [86.9859, 2126.0], [87.04417, 1379.0], [89.03864, 3124.0], [91.05429, 45029.0], [92.06206, 9763.0], [103.05426, 3072.0], [104.06214, 2947.0], [108.96072, 4580.0], [110.95758, 2118.0], [111.11694, 2527.0], [116.0621, 1543.0], [117.01865, 2833.0], [117.06992, 6488.0], [121.06479, 5745.0], [123.11684, 3375.0], [127.03093, 2731.0], [127.14804, 1357.0], [130.03131, 2195.0], [131.08556, 3803.0], [132.02457, 7497.0], [133.01355, 6658.0], [134.03998, 2315.0], [137.00851, 1382.0], [139.05426, 5191.0], [147.06558, 2892.0], [147.11685, 1742.0], [150.04443, 1386.0], [152.06223, 3001.0], [154.0777, 3245.0], [159.06029, 9955.0], [163.00755, 53522.0], [165.00459, 5013.0], [165.06984, 1787.0], [166.07327, 2836.0], [170.05261, 6118.0], [171.95178, 1675.0], [172.06805, 1854.0], [177.05737, 6502.0], [178.0778, 1583.0], [179.08537, 3084.0], [181.06454, 3396.0], [183.08037, 2770.0], [186.04735, 4300.0], [191.00098, 3315.0], [192.98027, 2439.0], [194.99582, 2261.0], [196.97519, 4601.0], [197.97458, 1456.0], [206.06004, 135483.0], [207.03236, 33009.0], [207.06332, 12799.0], [208.03149, 2114.0], [209.01161, 8003.0], [209.08153, 1624.0], [210.99095, 1813.0], [216.05847, 2887.0], [223.06377, 2988.0], [226.04187, 19959.0], [227.03975, 18340.0], [228.02124, 6616.0], [228.03891, 3488.0], [229.00153, 3673.0], [230.98062, 4905.0], [239.09496, 3860.0], [265.02002, 2442.0], [281.05118, 5993.0], [282.05121, 1573.0], [285.00973, 4035.0], [300.06073, 3752.0], [301.05826, 4161.0], [327.03558, 2535.0], [341.01788, 4116.0], [344.97607, 4369.0], [357.06616, 1962.0], [360.02817, 2440.0], [399.00568, 1941.0], [400.98483, 2213.0], [429.08865, 2862.0], [431.08688, 3223.0], [549.16266, 1672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.04681": "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F", "74.01512": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0136": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "101.0598": "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True", "103.05432": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.0621": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07779": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.09348": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96075": "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11674": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.0153": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14815": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.02441": "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.04018": "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "149.13246": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "152.06183": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.0697": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07764": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "159.11673": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.01373": "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F", "171.11664": "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15", "178.07754": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04921": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "179.96388": "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO", "187.05524": "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "192.00015": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "194.09624": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "196.97527": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "198.07138": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "202.07812": "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.01073": "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN", "210.99097": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "215.05012": "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05846": "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06366": "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "237.07901": "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O", "254.96245": "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO", "265.0199": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "266.99908": "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl", "267.06885": "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False", "283.0304": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "300.06079": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05817": "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO", "325.9866": "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3", "341.01749": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "345.97592": "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3", "355.06976": "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2", "361.02591": "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2", "387.00247": "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3", "415.03635": "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"}, "num_peaks": "104", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "collision_energy": "70eV", "peaks_json": [[73.04681, 4230.0], [74.01512, 2702.0], [77.0386, 9757.0], [79.05425, 4635.0], [79.92564, 2475.0], [81.0136, 1427.0], [81.0699, 3656.0], [81.92364, 2914.0], [83.08554, 4804.0], [84.09336, 1250.0], [88.95087, 1897.0], [95.08555, 4577.0], [101.0598, 1166.0], [103.05432, 2216.0], [104.0621, 3046.0], [105.06994, 3258.0], [106.07779, 3674.0], [107.04917, 2407.0], [108.09348, 1135.0], [108.96075, 2983.0], [115.05428, 3333.0], [118.07777, 4231.0], [121.06486, 1193.0], [123.11674, 1263.0], [125.0153, 2381.0], [127.03092, 51873.0], [127.14815, 1571.0], [128.06201, 10304.0], [129.02791, 28291.0], [132.02441, 2842.0], [133.01335, 7614.0], [134.04018, 1644.0], [138.98791, 1538.0], [141.16376, 1115.0], [146.07256, 1334.0], [149.04483, 6455.0], [149.13246, 1564.0], [151.02409, 10695.0], [152.06183, 2463.0], [153.00333, 4110.0], [153.0697, 3536.0], [154.07764, 1095.0], [159.11673, 2863.0], [163.00755, 28547.0], [164.01092, 2317.0], [165.00456, 21174.0], [165.06981, 3165.0], [166.07317, 1825.0], [167.00177, 4485.0], [169.03462, 7641.0], [170.05254, 11559.0], [171.01373, 1288.0], [171.11664, 1269.0], [178.07754, 2074.0], [179.04921, 4811.0], [179.96388, 1240.0], [187.05524, 4136.0], [191.00102, 3073.0], [192.00015, 1085.0], [192.98019, 3817.0], [193.04991, 4191.0], [194.09624, 2201.0], [196.97527, 1658.0], [198.07138, 9306.0], [199.05522, 40328.0], [200.05827, 10267.0], [202.07812, 1159.0], [206.06003, 107486.0], [207.0323, 22767.0], [207.06334, 11800.0], [209.01161, 6119.0], [210.01073, 1101.0], [210.99097, 3578.0], [212.05951, 3131.0], [213.05737, 1864.0], [215.05012, 8532.0], [216.05846, 2685.0], [223.06366, 4015.0], [226.04182, 17924.0], [228.03877, 2990.0], [230.98067, 1226.0], [237.07901, 1501.0], [254.96245, 1080.0], [265.0199, 3829.0], [266.99908, 2739.0], [267.06885, 1627.0], [283.0304, 4748.0], [284.02933, 3279.0], [285.00964, 2307.0], [295.10342, 2742.0], [300.06079, 2839.0], [301.05817, 5982.0], [325.9866, 2206.0], [341.01749, 2464.0], [345.97592, 2995.0], [355.06976, 1468.0], [358.06632, 2074.0], [361.02591, 3136.0], [369.12228, 1597.0], [387.00247, 1557.0], [415.03635, 1417.0], [415.10678, 2093.0], [429.08887, 2799.0], [475.07336, 1286.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01478": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0069": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.9629": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "87.02263": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.96787": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "96.98356": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "108.98353": "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "112.97836": "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO", "130.94437": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "152.90523": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "158.93932": "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True", "164.90524": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "176.90517": "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "178.90213": "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4", "180.8997": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "182.897": "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O", "226.92047": "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3", "254.91538": "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O", "296.85803": "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5", "300.85217": "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O", "324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "356.84149": "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "90", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "collision_energy": "70eV", "peaks_json": [[74.01478, 89668.0], [83.97583, 57215.0], [84.04407, 61287.0], [85.0069, 79148.0], [85.10082, 81874.0], [86.9629, 93002.0], [87.02263, 90924.0], [94.96787, 72117.0], [95.97564, 50491.0], [96.98356, 189841.0], [98.98054, 57441.0], [107.97566, 67217.0], [108.98353, 103672.0], [110.96266, 102282.0], [112.97836, 130142.0], [117.93658, 138533.0], [119.93368, 118942.0], [129.93658, 105192.0], [130.94437, 230812.0], [131.94292, 369573.0], [132.94136, 141949.0], [141.93649, 252542.0], [143.93344, 192080.0], [152.90523, 78503.0], [154.90216, 90233.0], [158.93932, 91899.0], [159.93765, 106213.0], [162.42618, 93510.0], [163.42454, 158684.0], [164.4232, 100238.0], [164.90524, 118019.0], [166.90224, 130731.0], [176.90517, 54183.0], [178.90213, 59835.0], [180.8997, 64014.0], [182.897, 58406.0], [191.95181, 212255.0], [193.90781, 366167.0], [193.94888, 148605.0], [194.90631, 426773.0], [195.40808, 55591.0], [195.90485, 368299.0], [196.90337, 143223.0], [207.03134, 98706.0], [226.92047, 142530.0], [227.90945, 72832.0], [228.91762, 133160.0], [254.91538, 134552.0], [256.91248, 145751.0], [261.88931, 927194.0], [262.8923, 100961.0], [263.88635, 1183622.0], [264.88962, 127304.0], [265.88342, 555330.0], [266.88648, 64829.0], [267.88052, 119257.0], [289.88437, 80500.0], [291.8812, 99904.0], [296.85803, 159636.0], [298.85492, 257882.0], [300.85217, 154769.0], [317.87851, 104957.0], [319.87567, 133844.0], [321.8912, 72690.0], [324.8526, 1262208.0], [325.85599, 153923.0], [326.84967, 2054361.0], [327.85297, 237626.0], [328.84668, 1287025.0], [329.85025, 155594.0], [330.84366, 418624.0], [332.84097, 62282.0], [352.84738, 398300.0], [353.85516, 72636.0], [354.84448, 631215.0], [355.85208, 124021.0], [356.84149, 422482.0], [357.84967, 84097.0], [358.83838, 136644.0], [387.81625, 2650596.0], [388.81967, 342415.0], [389.81326, 5015280.0], [390.81659, 636734.0], [391.81024, 4034112.0], [392.81351, 528415.0], [393.80704, 1693016.0], [394.81049, 227318.0], [395.80405, 390456.0], [396.80746, 50570.0], [397.80087, 52807.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.96284": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "94.96786": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "118.9445": "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2", "130.94429": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "142.94429": "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "146.93893": "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O", "152.90524": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "164.90527": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "180.89972": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "260.88162": "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4", "264.87558": "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O", "288.87625": "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O", "292.8703": "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2", "330.81897": "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6", "334.81317": "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O", "358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "390.80246": "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "112", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "collision_energy": "70eV", "peaks_json": [[70.07742, 55811.0], [83.97584, 124375.0], [84.09301, 63580.0], [85.1008, 44180.0], [86.96284, 89725.0], [94.96786, 112366.0], [95.97572, 124441.0], [96.99341, 54076.0], [107.97562, 255652.0], [109.97269, 74748.0], [110.96266, 76834.0], [112.95611, 46242.0], [117.93664, 177057.0], [118.9445, 93770.0], [119.9336, 120800.0], [120.94147, 64975.0], [129.9366, 113390.0], [130.94429, 136394.0], [131.43893, 45910.0], [131.93356, 81863.0], [132.94145, 98595.0], [141.93649, 326110.0], [142.94429, 121606.0], [143.93353, 207083.0], [144.94148, 68912.0], [146.93893, 50308.0], [147.92473, 178266.0], [148.92325, 361165.0], [149.92183, 178166.0], [150.92041, 57772.0], [152.90524, 99486.0], [154.90221, 105846.0], [155.97501, 73447.0], [164.90527, 102741.0], [166.90224, 99132.0], [175.91954, 62617.0], [176.91806, 187085.0], [177.91649, 78704.0], [178.90205, 89972.0], [178.96372, 100207.0], [179.40636, 83250.0], [180.40497, 172769.0], [180.89972, 91042.0], [181.4035, 141674.0], [182.40202, 65541.0], [182.89693, 55144.0], [189.87094, 43454.0], [192.97932, 44894.0], [207.03137, 179836.0], [210.88806, 211692.0], [211.88673, 511796.0], [212.38829, 61729.0], [212.88522, 451317.0], [213.38704, 59068.0], [213.88376, 292831.0], [214.8824, 81431.0], [225.91263, 283898.0], [227.90978, 255517.0], [229.90692, 83931.0], [260.88162, 139351.0], [261.87067, 47021.0], [262.87857, 158807.0], [264.87558, 90913.0], [288.87625, 138480.0], [290.87338, 178437.0], [292.8703, 87079.0], [295.85001, 696813.0], [296.85355, 75529.0], [297.84705, 1126608.0], [298.85007, 133044.0], [299.84409, 755166.0], [300.84735, 68388.0], [301.84116, 234051.0], [323.84454, 63969.0], [325.84186, 123180.0], [326.8501, 77797.0], [327.8392, 77567.0], [330.81897, 134742.0], [332.81604, 222983.0], [334.81317, 195193.0], [336.80984, 78154.0], [351.84003, 90448.0], [353.83649, 162852.0], [355.8342, 106276.0], [358.81348, 924261.0], [359.8169, 111888.0], [360.81058, 1761950.0], [361.81375, 198494.0], [362.80759, 1409802.0], [363.81067, 159081.0], [364.80456, 630755.0], [365.80817, 68402.0], [366.80151, 139753.0], [386.80829, 208596.0], [387.81595, 107118.0], [388.80539, 412518.0], [389.81335, 180327.0], [390.80246, 338341.0], [391.80994, 151320.0], [392.79974, 152128.0], [393.80707, 67545.0], [421.77728, 1936122.0], [422.78058, 252312.0], [423.77426, 4311631.0], [424.77759, 568034.0], [425.77124, 4126381.0], [426.77435, 534219.0], [427.76782, 2193466.0], [428.77124, 284870.0], [429.7648, 701857.0], [430.76816, 99014.0], [431.76166, 130159.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "inchi": "", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01513": "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "89.03861": "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04645": "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "102.04646": "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.08556": "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "131.04919": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05699": "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "collision_energy": "70eV", "peaks_json": [[74.01513, 433532.0], [76.03078, 483924.0], [77.0386, 8365457.0], [78.04646, 4692553.0], [79.04168, 3352284.0], [89.03861, 2459164.0], [90.04645, 560604.0], [91.05427, 18015294.0], [92.05762, 1599755.0], [102.04646, 1172900.0], [103.05427, 6749555.0], [104.06206, 1355521.0], [105.06993, 9782420.0], [106.07327, 970145.0], [107.04917, 615623.0], [115.05426, 16783564.0], [116.06207, 5539473.0], [117.06987, 19592694.0], [118.07322, 2317303.0], [119.08556, 2206892.0], [121.06479, 12931898.0], [122.06815, 995290.0], [131.04919, 2400102.0], [132.05699, 1659959.0], [133.06482, 5294918.0], [134.06818, 536167.0], [147.08041, 34163156.0], [148.08815, 30406186.0], [149.09154, 3059958.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04644": "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.04908": "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "165.06976": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07762": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "193.06464": "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O", "212.08305": "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "collision_energy": "70eV", "peaks_json": [[77.03856, 10000285.0], [78.04195, 938126.0], [79.04164, 2090052.0], [89.03857, 2938165.0], [90.04644, 1635453.0], [91.05422, 16525084.0], [92.05756, 922203.0], [95.04915, 419370.0], [105.03348, 32539244.0], [106.0368, 2441540.0], [107.04908, 758367.0], [152.06194, 609541.0], [165.06976, 1762550.0], [166.07762, 724468.0], [167.08539, 6933510.0], [168.08878, 1500957.0], [193.06464, 407508.0], [194.07245, 13609259.0], [195.07578, 1930031.0], [212.08305, 2081700.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04642": "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "105.0335": "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06204": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "147.04399": "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True", "160.05183": "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08543": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "203.08542": "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11", "219.08034": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "238.0988": "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"}, "num_peaks": "36", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "collision_energy": "70eV", "peaks_json": [[74.0151, 147036.0], [75.02296, 167708.0], [76.03078, 297841.0], [77.03857, 2943062.0], [78.04642, 562842.0], [79.04166, 827043.0], [89.03859, 983624.0], [90.04647, 350018.0], [91.05424, 10131678.0], [92.05758, 839010.0], [95.04915, 431995.0], [102.04642, 1041195.0], [103.05421, 6881438.0], [104.06203, 1560308.0], [105.0335, 515675.0], [107.04915, 170712.0], [115.05421, 4029798.0], [116.06204, 904284.0], [131.04913, 9143830.0], [132.05247, 997663.0], [147.04399, 743450.0], [160.05183, 169554.0], [165.06979, 356040.0], [178.07758, 2609704.0], [179.08543, 931411.0], [180.08878, 119307.0], [191.0854, 1697811.0], [192.09318, 11527729.0], [193.09659, 1621159.0], [193.10103, 6871272.0], [194.10431, 950942.0], [203.08542, 140059.0], [219.08034, 688993.0], [220.08832, 759191.0], [221.09137, 139322.0], [238.0988, 312402.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "121.02838": "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False", "228.07799": "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"}, "num_peaks": "8", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "collision_energy": "70eV", "peaks_json": [[77.03857, 431016.0], [79.04166, 501621.0], [89.03862, 913237.0], [91.05424, 42685428.0], [92.0575, 3918150.0], [121.02838, 991416.0], [210.06744, 947880.0], [228.07799, 1116280.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "80.06204": "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08552": "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "137.09607": "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True", "152.11949": "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "collision_energy": "70eV", "peaks_json": [[77.0386, 1926555.0], [78.03387, 466982.0], [79.04166, 5408103.0], [80.06204, 3028398.0], [81.06988, 15651765.0], [82.07323, 1458468.0], [83.08552, 1332498.0], [91.05426, 3096632.0], [92.05765, 318273.0], [93.06992, 9042472.0], [94.07329, 766166.0], [95.08552, 31268822.0], [96.08886, 2387253.0], [105.06988, 323777.0], [107.08556, 350302.0], [108.09333, 14261850.0], [109.10117, 6993814.0], [110.10899, 1180636.0], [137.09607, 1382040.0], [152.11949, 2934847.0], [153.12285, 328381.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.04917": "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O", "77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "97.06484": "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07774": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "110.07263": "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "collision_energy": "70eV", "peaks_json": [[70.07324, 365567.0], [71.04917, 1280764.0], [77.03862, 1679679.0], [79.04168, 5654658.0], [80.04501, 735426.0], [81.0699, 8028437.0], [82.07326, 383786.0], [83.08554, 1555164.0], [84.09339, 3649017.0], [91.05428, 2422047.0], [92.06207, 452486.0], [93.06993, 14282294.0], [94.07328, 1776853.0], [95.08556, 2588909.0], [96.09336, 2115295.0], [97.06484, 181761.0], [105.06992, 293375.0], [106.07774, 213256.0], [107.08556, 1504362.0], [108.09336, 4438212.0], [109.09676, 621510.0], [110.07263, 259139.0], [111.08046, 5753359.0], [112.08381, 354631.0], [121.10119, 1493782.0], [125.09611, 4671456.0], [126.09946, 437970.0], [136.1247, 1488295.0], [137.12805, 154333.0], [139.11172, 11739227.0], [140.11508, 1226432.0], [154.13515, 1779026.0], [155.13838, 186376.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False", "86.01514": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "92.0257": "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "10", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "collision_energy": "70eV", "peaks_json": [[74.01514, 418610.0], [86.01514, 465083.0], [89.0386, 15246661.0], [90.04643, 10795154.0], [91.0498, 770538.0], [92.0257, 437894.0], [118.04131, 31307230.0], [119.04467, 2651082.0], [146.03621, 18322200.0], [147.03954, 1831139.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "106.07778": "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "108.09338": "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True", "136.1247": "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"}, "num_peaks": "24", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "collision_energy": "70eV", "peaks_json": [[77.03864, 8246790.0], [78.03393, 1764476.0], [79.0417, 18816324.0], [80.04501, 3673388.0], [81.06992, 2135769.0], [83.04918, 311014.0], [89.03862, 295801.0], [91.0543, 17995308.0], [92.06211, 10077935.0], [93.06995, 25567012.0], [94.07774, 13565374.0], [95.08557, 3666852.0], [97.06487, 2255899.0], [103.0543, 713222.0], [105.06997, 3084284.0], [106.07778, 541803.0], [107.08558, 5924092.0], [108.09338, 1115256.0], [111.0805, 678866.0], [115.05427, 507842.0], [119.08559, 537875.0], [121.10121, 6260196.0], [122.10454, 589702.0], [136.1247, 710005.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "inchi": "", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "93.06989": "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "106.0777": "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06982": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.0855": "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10114": "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True", "122.07256": "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10115": "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True", "134.10899": "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True", "145.10101": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "149.09598": "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.14796": "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True", "191.14285": "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True", "206.1664": "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "32", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "collision_energy": "70eV", "peaks_json": [[77.03857, 3850046.0], [78.03384, 729946.0], [79.05421, 8470674.0], [81.06988, 868735.0], [91.05421, 19043572.0], [92.05756, 1536483.0], [93.06989, 3205402.0], [95.04913, 1839285.0], [103.0542, 810065.0], [105.06989, 8443182.0], [106.0777, 2014082.0], [107.08549, 30161004.0], [108.08884, 2350779.0], [109.06477, 2749734.0], [115.05418, 1704676.0], [117.06982, 1817285.0], [119.0855, 1911833.0], [121.10114, 1447780.0], [122.07256, 721029.0], [123.08036, 8940262.0], [131.08553, 618276.0], [133.10115, 785071.0], [134.10899, 906243.0], [135.08035, 59527064.0], [136.08371, 4431570.0], [145.10101, 598275.0], [149.09598, 2037649.0], [150.10378, 11015068.0], [151.10713, 1217273.0], [163.14796, 1078953.0], [191.14285, 5548008.0], [206.1664, 989715.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "inchi": "", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True", "105.06995": "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True", "109.06485": "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08557": "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.08044": "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10123": "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08048": "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True", "136.08829": "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False", "137.09613": "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True", "145.10117": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True", "149.09608": "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True", "161.0961": "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11172": "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11171": "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "31", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "collision_energy": "70eV", "peaks_json": [[77.03864, 123835.0], [79.04169, 106416.0], [91.0543, 364610.0], [93.06995, 126107.0], [95.08556, 143747.0], [105.06995, 286002.0], [107.08557, 148811.0], [109.06485, 99709.0], [115.05428, 93536.0], [117.06991, 80321.0], [119.08557, 115312.0], [121.06481, 173327.0], [123.08044, 176860.0], [128.0495, 42038.0], [131.0856, 89075.0], [133.10123, 77309.0], [135.08048, 193165.0], [136.08829, 172110.0], [137.09613, 46582.0], [145.10117, 50225.0], [147.11678, 44906.0], [149.09608, 272842.0], [150.10384, 53626.0], [161.0961, 207088.0], [163.11172, 109517.0], [173.1324, 66078.0], [175.11171, 119212.0], [176.11955, 472533.0], [177.12292, 67456.0], [191.14296, 4151788.0], [192.14627, 540478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04645": "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "106.04137": "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True", "116.06204": "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06986": "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.04919": "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "134.03615": "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "28", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "collision_energy": "70eV", "peaks_json": [[74.01514, 526102.0], [75.02299, 308879.0], [76.0308, 989723.0], [77.0386, 9158841.0], [78.04645, 8154514.0], [89.0386, 903145.0], [91.05428, 2724468.0], [92.05759, 409742.0], [95.04919, 934322.0], [102.04645, 2343094.0], [103.05426, 14206886.0], [104.06206, 14034967.0], [105.06993, 3057557.0], [106.04137, 358306.0], [115.05426, 1486698.0], [116.06204, 295222.0], [117.06986, 283841.0], [119.04919, 735005.0], [122.06817, 322976.0], [131.04918, 20943296.0], [132.05696, 11329593.0], [133.06035, 1845920.0], [134.03615, 433967.0], [135.04404, 9596707.0], [136.04739, 664289.0], [161.05968, 9970785.0], [162.06741, 28190808.0], [163.07077, 3067274.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False", "77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08551": "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10115": "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04132": "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08551": "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06202": "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06979": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08548": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "136.0881": "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False", "143.08545": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.08032": "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True", "147.11671": "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "158.10886": "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14", "159.11668": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "161.09596": "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "165.06966": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11157": "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11932": "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False", "177.12717": "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True", "188.15579": "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "collision_energy": "70eV", "peaks_json": [[70.07769, 170150.0], [77.03856, 1814540.0], [78.04641, 413217.0], [79.05422, 2463108.0], [80.05756, 249871.0], [81.06988, 663347.0], [83.08551, 238097.0], [84.09337, 225824.0], [85.10115, 161900.0], [91.05421, 7705850.0], [92.06203, 1968605.0], [93.06989, 2507284.0], [94.04132, 326314.0], [95.04913, 199492.0], [95.08551, 937654.0], [103.05418, 669563.0], [104.06202, 179308.0], [105.06986, 3613553.0], [106.0732, 378333.0], [107.08548, 6483648.0], [108.08884, 651942.0], [109.10114, 393313.0], [115.05418, 1158181.0], [116.06197, 294714.0], [117.06979, 1187358.0], [118.07759, 164341.0], [119.08548, 3174180.0], [120.08889, 528152.0], [121.06472, 409900.0], [121.10109, 6190964.0], [122.10445, 722073.0], [123.11676, 721114.0], [128.06195, 428537.0], [129.06979, 475669.0], [131.08548, 1541663.0], [132.08893, 221793.0], [133.1011, 2382331.0], [134.1044, 390642.0], [135.08037, 4377674.0], [136.0881, 605487.0], [143.08545, 340766.0], [145.10106, 1379968.0], [146.10443, 204896.0], [147.08032, 610711.0], [147.11671, 1546571.0], [148.12001, 258105.0], [149.09595, 2865356.0], [150.09921, 564037.0], [158.10886, 369370.0], [159.11668, 452141.0], [161.09596, 778786.0], [163.11159, 11112222.0], [164.11935, 2366166.0], [165.06966, 168622.0], [173.13232, 3378604.0], [174.13567, 474777.0], [175.11157, 288224.0], [176.11932, 621004.0], [177.12717, 1444692.0], [178.13046, 248007.0], [188.15579, 251143.0], [191.14282, 15899966.0], [192.14613, 2258648.0], [206.16634, 8855552.0], [207.16969, 1397502.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03825": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "89.0382": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "105.06944": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.0537": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "116.06147": "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8", "117.06932": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "127.05358": "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7", "128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06923": "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.05356": "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7", "141.06921": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08485": "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.10048": "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06906": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10028": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "171.11597": "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True", "183.07951": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "42", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "collision_energy": "70eV", "peaks_json": [[77.03825, 487857.0], [89.0382, 408829.0], [92.04346, 2593039.0], [93.05132, 721312.0], [105.06944, 463424.0], [115.0537, 2575111.0], [116.06147, 573321.0], [117.06932, 422612.0], [127.05358, 424168.0], [128.06143, 4033858.0], [129.06923, 2929392.0], [130.0771, 715921.0], [131.08493, 4207516.0], [132.08827, 369849.0], [139.05356, 404717.0], [141.06921, 2785824.0], [142.07701, 941978.0], [143.08485, 1608290.0], [145.10048, 1209648.0], [152.06128, 963460.0], [153.06911, 1078484.0], [154.07686, 546139.0], [155.08473, 1824512.0], [156.09254, 1000989.0], [157.10036, 733773.0], [159.11603, 558837.0], [165.06906, 672748.0], [169.10028, 444928.0], [171.11597, 1266821.0], [173.09522, 14969032.0], [174.09854, 1937450.0], [183.07951, 456970.0], [185.09515, 1292289.0], [186.09839, 403025.0], [187.14717, 1664976.0], [188.1185, 500689.0], [201.12636, 703110.0], [229.15759, 32605792.0], [230.16087, 5736290.0], [231.16425, 465113.0], [244.181, 14749756.0], [245.1843, 2726308.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03824": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "85.1008": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "105.06943": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05372": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "117.06934": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "128.06145": "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06924": "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08496": "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True", "141.0692": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08487": "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11", "145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06908": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10034": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "173.09523": "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True", "183.07959": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "185.13156": "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True", "213.12642": "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "collision_energy": "70eV", "peaks_json": [[77.03824, 493780.0], [85.1008, 485174.0], [105.06943, 427565.0], [115.05372, 2553329.0], [116.05708, 461186.0], [117.06934, 467016.0], [128.06145, 3449773.0], [129.06924, 2017716.0], [130.07712, 442873.0], [131.08496, 2028725.0], [141.0692, 4002902.0], [142.07703, 2241288.0], [143.08487, 1778939.0], [145.10046, 4907542.0], [146.10382, 537103.0], [152.06128, 1044922.0], [153.06911, 1659380.0], [154.0769, 746722.0], [155.08473, 2249678.0], [156.09254, 2443185.0], [157.10037, 1574717.0], [159.11601, 942428.0], [165.06908, 507713.0], [169.10034, 646589.0], [170.10811, 1173260.0], [171.11592, 2856790.0], [172.11928, 467540.0], [173.09523, 2638499.0], [183.07959, 466453.0], [185.13156, 2708116.0], [186.13939, 1443984.0], [187.14716, 7484051.0], [188.1505, 1086975.0], [199.1107, 577317.0], [213.12642, 599437.0], [229.15759, 41551280.0], [230.16087, 7240607.0], [231.16425, 575325.0], [244.18102, 5408562.0], [245.18433, 1000284.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "102.04639": "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False", "103.05418": "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True", "114.12772": "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "115.08656": "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "133.0885": "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True", "143.08145": "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True", "144.06541": "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True", "146.05992": "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "158.11748": "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "160.07556": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "174.09129": "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "202.12248": "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "collision_energy": "70eV", "peaks_json": [[72.08071, 11868869.0], [77.03853, 1384129.0], [78.04637, 624744.0], [91.0542, 11784661.0], [92.05756, 1162426.0], [93.06988, 2126123.0], [98.05999, 22769174.0], [99.06335, 1399915.0], [102.04639, 635115.0], [103.05418, 957635.0], [104.062, 932450.0], [105.06986, 634005.0], [114.12772, 1442795.0], [115.05423, 4802169.0], [115.08656, 682317.0], [116.07054, 51045976.0], [117.06978, 12261972.0], [118.065, 4640996.0], [119.08544, 27047296.0], [120.08067, 7064958.0], [133.0885, 693784.0], [134.09628, 52546120.0], [135.09959, 5411112.0], [143.08145, 1350994.0], [144.06541, 815234.0], [146.05992, 2377373.0], [158.11748, 5129462.0], [159.12079, 704241.0], [160.07556, 715896.0], [174.09129, 1568845.0], [202.12248, 1563146.0], [217.14607, 609247.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04164": "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04947": "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.06502": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "collision_energy": "70eV", "peaks_json": [[77.03853, 3191042.0], [91.04164, 3699709.0], [92.04947, 7294446.0], [93.05727, 74019688.0], [94.06057, 5254457.0], [103.05417, 871798.0], [118.06502, 1548241.0], [119.03653, 2632696.0], [120.08067, 20807214.0], [121.08402, 1775723.0], [137.04703, 45162664.0], [138.05034, 3788916.0], [179.09396, 20385250.0], [180.09726, 2280362.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"81.03347": "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O", "109.0285": "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True", "110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "137.02325": "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "7", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "collision_energy": "70eV", "peaks_json": [[81.03347, 8632450.0], [82.04128, 6604554.0], [109.0285, 3433710.0], [110.03617, 159188736.0], [111.03939, 10433191.0], [137.02325, 2063426.0], [152.08307, 18518418.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "104.04942": "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "139.00566": "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True", "179.01315": "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False", "193.01633": "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True", "194.02409": "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False", "283.06314": "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True", "325.06119": "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "collision_energy": "70eV", "peaks_json": [[75.02292, 1941698.0], [77.03854, 4987618.0], [78.04639, 2294508.0], [104.04942, 8688712.0], [110.99956, 2409817.0], [132.0443, 121840808.0], [133.04761, 10962368.0], [139.00566, 4016833.0], [141.0027, 1310691.0], [164.0705, 29023748.0], [165.07382, 2566806.0], [179.01315, 2678780.0], [193.01633, 1553056.0], [194.02409, 2333844.0], [283.06314, 3281990.0], [325.06119, 2427058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04636": "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.03201": "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True", "121.01055": "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "128.10683": "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO", "132.04765": "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True", "154.97153": "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS", "156.98723": "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True", "224.08353": "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "collision_energy": "70eV", "peaks_json": [[72.04432, 73205752.0], [73.04769, 3413076.0], [75.0229, 1266409.0], [77.03851, 1672189.0], [89.03851, 19931046.0], [90.04636, 3807648.0], [98.9996, 5474148.0], [100.0756, 123469712.0], [100.99657, 1714767.0], [101.07893, 6874236.0], [118.03201, 6661496.0], [119.03987, 3721500.0], [121.01055, 2928270.0], [125.01517, 52294492.0], [126.01849, 3946427.0], [127.01216, 16472240.0], [128.01553, 1312243.0], [128.10683, 1240688.0], [132.04765, 10170105.0], [154.97153, 2821956.0], [156.98723, 2067905.0], [224.08353, 10110482.0], [225.08673, 1490780.0], [226.08052, 3106454.0], [257.06329, 16551845.0], [258.0669, 2108335.0], [259.06039, 5927956.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03852": "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05416": "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "105.06984": "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "107.04909": "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04918": "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "collision_energy": "70eV", "peaks_json": [[77.03852, 9143531.0], [91.05419, 24827492.0], [92.062, 4600860.0], [93.06985, 17958384.0], [94.0732, 1529453.0], [103.05416, 8619170.0], [105.06984, 1514840.0], [107.04909, 3656625.0], [115.05416, 2657342.0], [119.04918, 1839874.0], [121.06469, 151073376.0], [122.06792, 12611880.0], [136.08818, 39089756.0], [137.09149, 3776690.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05417": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "73.02837": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01502": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02289": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04636": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05416": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.06984": "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07763": "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10", "82.94488": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "85.97913": "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN", "86.03617": "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2", "87.04398": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.0181": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04907": "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08546": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "97.97918": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "104.06193": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94486": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.05691": "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.97909": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.04388": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "125.05957": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2", "126.06738": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "128.04922": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "133.06468": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08025": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "138.99435": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.07532": "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2", "144.96045": "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "151.07526": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.99748": "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "173.95067": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "201.94553": "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "138", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "collision_energy": "70eV", "peaks_json": [[67.05417, 189052.0], [69.06981, 1240120.0], [70.07766, 472556.0], [71.08546, 867766.0], [71.97602, 54988.0], [72.98389, 290716.0], [73.02837, 56834.0], [74.01502, 207832.0], [75.02289, 209830.0], [77.0385, 66458.0], [78.04636, 66653.0], [79.05416, 71431.0], [81.06984, 147216.0], [82.07763, 224874.0], [82.94488, 105125.0], [83.08545, 1032009.0], [83.97602, 78155.0], [84.09332, 495011.0], [84.94197, 156830.0], [85.02834, 156884.0], [85.1011, 1634558.0], [85.97913, 61350.0], [86.03617, 62897.0], [86.10443, 188860.0], [86.98087, 39777.0], [87.01026, 102690.0], [87.04398, 112733.0], [88.0181, 218420.0], [89.03851, 431111.0], [90.03379, 463111.0], [92.06197, 30446.0], [93.06986, 83654.0], [95.04907, 33709.0], [95.08546, 276620.0], [95.97601, 35391.0], [96.98391, 518511.0], [97.10112, 505605.0], [97.97918, 64038.0], [98.03616, 172516.0], [98.10895, 87779.0], [98.98093, 337883.0], [99.04396, 342515.0], [99.11674, 167453.0], [99.97617, 44418.0], [100.99657, 51879.0], [101.07896, 221400.0], [104.06193, 63731.0], [105.06981, 36720.0], [106.94486, 142348.0], [108.05691, 78288.0], [108.98388, 528696.0], [109.10111, 97604.0], [109.97909, 109826.0], [110.10892, 120370.0], [110.98087, 181604.0], [111.04388, 40591.0], [111.11673, 567806.0], [111.97617, 36877.0], [112.12454, 133143.0], [113.13232, 189833.0], [114.13578, 35052.0], [121.06468, 62875.0], [123.11668, 48574.0], [123.99477, 1637774.0], [124.12463, 100262.0], [125.00257, 2042900.0], [125.05957, 46273.0], [125.13237, 220033.0], [125.99178, 708136.0], [126.06738, 163630.0], [127.01214, 665113.0], [127.14799, 228601.0], [128.04922, 34146.0], [128.06187, 72299.0], [129.0697, 91141.0], [132.9605, 1732847.0], [133.01334, 765757.0], [133.06468, 34283.0], [133.96379, 91411.0], [134.9575, 1076363.0], [135.08025, 48109.0], [135.96094, 42345.0], [136.95456, 132100.0], [137.02319, 45013.0], [138.99435, 31935.0], [139.07532, 39313.0], [139.148, 30899.0], [141.01446, 56617.0], [141.06972, 42165.0], [144.96045, 81236.0], [145.06467, 72377.0], [146.95749, 45674.0], [147.08028, 40447.0], [151.07526, 78408.0], [152.99748, 82484.0], [153.06972, 81551.0], [158.96364, 510054.0], [159.97142, 2886702.0], [160.9792, 930459.0], [161.96841, 1782710.0], [162.97624, 397446.0], [163.07523, 48965.0], [163.1481, 49726.0], [163.96542, 353824.0], [172.96663, 364088.0], [173.95067, 69137.0], [174.96368, 176685.0], [182.02394, 219299.0], [183.01305, 29099.0], [186.95848, 1299606.0], [187.96631, 313718.0], [188.95548, 857536.0], [189.96332, 186926.0], [190.95245, 137352.0], [191.9604, 47830.0], [195.08029, 44992.0], [197.09592, 34790.0], [198.95735, 92614.0], [199.99004, 68767.0], [200.10416, 41752.0], [201.94553, 67186.0], [202.95348, 33251.0], [209.08081, 61783.0], [221.08427, 44558.0], [223.03563, 36818.0], [239.00398, 30737.0], [248.0112, 2075778.0], [249.01437, 81828.0], [250.00818, 1307328.0], [251.0116, 74515.0], [252.00517, 181091.0], [252.98311, 32483.0], [258.0669, 57263.0], [282.05035, 44010.0], [283.048, 46646.0], [301.01404, 30635.0], [305.02228, 45764.0], [447.34622, 81413.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07767": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03071": "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "81.06985": "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "88.01812": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04128": "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06197": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "154.94893": "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "182.95514": "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2", "183.97568": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "208.97055": "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "57", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "collision_energy": "70eV", "peaks_json": [[69.06982, 79294.0], [70.07767, 70474.0], [71.08547, 67846.0], [74.01505, 127625.0], [75.0229, 397199.0], [76.03071, 324682.0], [81.06985, 62803.0], [85.10112, 274891.0], [88.01812, 73402.0], [90.03382, 1740254.0], [91.04161, 4286118.0], [92.06197, 486809.0], [93.06985, 63603.0], [94.04128, 80858.0], [97.10116, 81181.0], [104.06197, 69168.0], [115.05416, 62621.0], [116.93333, 568369.0], [118.07758, 54780.0], [118.9313, 597649.0], [119.03649, 267143.0], [120.05692, 55021.0], [141.01453, 54888.0], [142.949, 1321804.0], [143.95229, 77689.0], [144.94694, 1331059.0], [145.95021, 64352.0], [147.08029, 182728.0], [148.06293, 247504.0], [154.94893, 381076.0], [156.94696, 395936.0], [168.95209, 1030472.0], [169.95987, 5315114.0], [170.95, 1887914.0], [171.95775, 5272697.0], [172.96568, 835619.0], [182.95514, 466989.0], [183.97568, 89754.0], [184.95309, 459024.0], [185.09596, 63130.0], [185.97357, 66438.0], [196.94698, 2048888.0], [197.04176, 67757.0], [197.95477, 626413.0], [198.0499, 67957.0], [198.94492, 2122378.0], [199.95273, 628910.0], [205.12239, 53628.0], [208.97055, 62176.0], [209.97867, 148722.0], [210.96874, 63647.0], [211.97658, 172472.0], [227.97127, 58107.0], [257.99976, 4258880.0], [259.00308, 400973.0], [259.99765, 4177426.0], [261.00098, 416740.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "88.01814": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04129": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "110.99953": "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.9948": "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "131.04906": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "139.0056": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "166.08978": "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "56", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "collision_energy": "70eV", "peaks_json": [[72.98392, 1035007.0], [74.01505, 319609.0], [75.02291, 1404798.0], [77.03853, 210505.0], [78.04639, 238004.0], [84.09333, 236042.0], [85.02834, 211390.0], [85.10113, 185716.0], [86.10447, 117583.0], [88.01814, 125884.0], [89.03851, 216801.0], [90.03381, 3218316.0], [91.05419, 882804.0], [92.05753, 333877.0], [98.03618, 128731.0], [98.99955, 5853586.0], [99.11677, 275919.0], [100.00285, 437425.0], [100.99663, 1904012.0], [105.06986, 525917.0], [106.04129, 307629.0], [110.99953, 579574.0], [112.99657, 293482.0], [117.06979, 236643.0], [118.07758, 192884.0], [119.08548, 622656.0], [120.05692, 214442.0], [121.0647, 522914.0], [123.9948, 113051.0], [125.00259, 2180260.0], [126.01041, 9824004.0], [127.01817, 2145518.0], [128.00742, 3227433.0], [128.06189, 130867.0], [129.01514, 530830.0], [131.04906, 328051.0], [139.0056, 513746.0], [141.01454, 149823.0], [146.07253, 306212.0], [148.08371, 477787.0], [152.99745, 2812478.0], [154.00523, 986662.0], [154.99452, 877413.0], [156.00223, 293103.0], [161.09598, 216120.0], [166.02911, 175700.0], [166.08978, 210617.0], [175.07523, 149037.0], [191.10644, 357922.0], [214.05022, 6243574.0], [215.05338, 622235.0], [216.04733, 1995569.0], [217.05081, 186795.0], [219.13779, 556278.0], [232.21826, 191915.0], [234.16132, 103293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.05725": "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False", "69.06982": "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True", "72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "83.02392": "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O", "96.04431": "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "109.07597": "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "110.05997": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "123.05514": "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "124.0756": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "125.07084": "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True", "137.07085": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "150.10249": "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "165.08975": "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "collision_energy": "70eV", "peaks_json": [[69.05725, 3213044.0], [69.06982, 3115614.0], [72.04431, 21660028.0], [83.02392, 2352151.0], [96.04431, 6457074.0], [109.07597, 6503936.0], [110.05997, 8320439.0], [123.05514, 7939756.0], [124.0756, 2217595.0], [125.07084, 2386296.0], [137.07085, 11306251.0], [138.07864, 9143825.0], [150.10249, 2854735.0], [152.08171, 4916438.0], [165.08975, 2687388.0], [166.09738, 194250800.0], [167.10057, 19252846.0], [193.0845, 5387972.0], [238.1422, 29782884.0], [239.14543, 3816677.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06994": "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.05731": "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "120.08077": "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "132.08078": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08859": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "146.09651": "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "147.10436": "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "162.12775": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "174.09148": "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "202.08633": "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True", "325.16748": "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"}, "num_peaks": "33", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "collision_energy": "70eV", "peaks_json": [[77.0386, 4873046.0], [79.05426, 6871117.0], [91.05426, 53594916.0], [92.05759, 4553482.0], [103.05426, 2745110.0], [105.06994, 7109329.0], [117.05731, 13558197.0], [118.0651, 8048281.0], [120.08077, 2906964.0], [121.10119, 7816492.0], [132.08078, 14732305.0], [133.08859, 6282428.0], [146.09651, 11727684.0], [147.10436, 8219070.0], [148.11203, 242091696.0], [149.11537, 26461248.0], [162.12775, 5650417.0], [174.09148, 12331762.0], [176.10707, 61905332.0], [177.11034, 7250766.0], [202.08633, 12635361.0], [204.10211, 29720764.0], [205.10539, 3782631.0], [206.11768, 51674160.0], [207.12549, 27718816.0], [208.12889, 3976375.0], [234.11256, 24516968.0], [235.11583, 3156373.0], [239.13057, 2606493.0], [266.15402, 25079834.0], [267.15729, 5023788.0], [293.14099, 8124682.0], [325.16748, 2926786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "112.97878": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "115.03894": "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3", "126.06742": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "126.98189": "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4", "140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "142.00543": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "142.97075": "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl", "143.08543": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "149.02327": "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3", "154.00532": "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO", "154.98924": "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True", "155.06024": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.99707": "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False", "156.98637": "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl", "169.00502": "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2", "170.00023": "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2", "179.00096": "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "196.98486": "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4", "197.02367": "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False", "197.99528": "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO", "213.01862": "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False", "291.12601": "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"}, "num_peaks": "35", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "collision_energy": "70eV", "peaks_json": [[75.0229, 105276.0], [77.03854, 115672.0], [112.97878, 243911.0], [115.03894, 86385.0], [125.98657, 190933.0], [126.06742, 185089.0], [126.98189, 107607.0], [127.98357, 108224.0], [140.97365, 843914.0], [142.00543, 145901.0], [142.97075, 359197.0], [143.00711, 114246.0], [143.08543, 133841.0], [149.02327, 106995.0], [154.00532, 92075.0], [154.98924, 199219.0], [155.06024, 224072.0], [155.99707, 227109.0], [156.98637, 84265.0], [169.00502, 198272.0], [170.00023, 296423.0], [179.00096, 473982.0], [183.99214, 2800772.0], [184.99551, 323424.0], [185.98914, 841734.0], [194.99594, 192031.0], [196.98486, 184802.0], [197.02367, 117201.0], [197.99528, 174846.0], [199.01553, 8251376.0], [200.01884, 840337.0], [201.01256, 2591049.0], [202.01592, 292766.0], [213.01862, 160831.0], [291.12601, 97188.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01814": "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True", "84.98389": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "87.02291": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.02873": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "130.00532": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "164.04933": "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "201.03388": "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False", "202.0417": "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "230.03665": "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True", "271.08636": "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True", "305.04742": "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "325.02911": "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "46", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "collision_energy": "70eV", "peaks_json": [[76.01814, 10582415.0], [84.98389, 1935522.0], [87.02291, 1737018.0], [94.02873, 7383369.0], [95.08548, 1824911.0], [111.11678, 1579215.0], [111.99476, 41749140.0], [112.99812, 5925957.0], [113.99184, 16379348.0], [114.04636, 1426646.0], [115.05416, 1645781.0], [130.00532, 1967671.0], [138.04636, 2105353.0], [139.05418, 12504047.0], [139.98964, 132083136.0], [140.04935, 7393068.0], [140.99293, 8896231.0], [141.98671, 40299688.0], [142.99008, 1800805.0], [150.04628, 1338520.0], [152.06192, 1795807.0], [164.04933, 1773901.0], [166.06508, 15334133.0], [167.07283, 19326010.0], [168.07613, 2184450.0], [201.03388, 4933660.0], [202.0417, 3153368.0], [203.03085, 2278382.0], [204.03365, 14039655.0], [205.0369, 1603450.0], [206.03064, 4100392.0], [230.03665, 10106663.0], [231.03989, 1716098.0], [232.03372, 2693833.0], [271.08636, 2378171.0], [305.04742, 1524045.0], [307.06305, 18464352.0], [308.06641, 3455549.0], [309.06009, 5247268.0], [325.02911, 5033886.0], [327.02606, 2646276.0], [342.03207, 60513996.0], [343.03546, 12110831.0], [344.02899, 39416760.0], [345.03244, 6461329.0], [346.02585, 4806558.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"82.02869": "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True", "123.99475": "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.99178": "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N", "179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "196.98735": "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "collision_energy": "70eV", "peaks_json": [[82.02869, 5575546.0], [123.99475, 22355568.0], [125.99178, 7112878.0], [179.98451, 107604368.0], [180.98781, 9480369.0], [181.98148, 34751428.0], [182.98496, 3204502.0], [196.98735, 4067410.0], [331.00891, 290431168.0], [332.0123, 40438952.0], [333.00571, 93260048.0], [334.00922, 12213344.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05419": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "99.02285": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03854": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05416": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.03848": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03379": "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "122.99952": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04936": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05716": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "141.06975": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08548": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "144.09331": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "149.01529": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03084": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "155.06024": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "170.09631": "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True", "178.04178": "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "184.11198": "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True", "192.03215": "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "218.04797": "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True", "288.11359": "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "collision_energy": "70eV", "peaks_json": [[67.05419, 896719.0], [75.02291, 1496786.0], [77.03853, 1199480.0], [82.03995, 7425222.0], [83.04775, 2551516.0], [89.03854, 1458188.0], [99.02285, 666513.0], [101.03854, 1466477.0], [102.04636, 3579008.0], [103.05416, 706009.0], [113.03848, 679938.0], [114.03379, 2628585.0], [115.05418, 4653828.0], [116.06197, 1639095.0], [117.06979, 896293.0], [122.99952, 2473776.0], [125.0152, 17011812.0], [126.01853, 1658755.0], [127.01221, 6991392.0], [128.04938, 10842621.0], [129.06972, 4488846.0], [130.07759, 670450.0], [136.00742, 1260442.0], [137.0152, 10490652.0], [138.01851, 1556720.0], [139.01221, 3999783.0], [140.04936, 2353825.0], [141.05716, 1052932.0], [141.06975, 1604814.0], [142.07767, 1093221.0], [143.08548, 4351266.0], [144.09331, 3838116.0], [149.01529, 1210166.0], [150.01045, 32701960.0], [151.03084, 5259864.0], [152.03859, 30460868.0], [153.04193, 3772260.0], [154.03566, 6962086.0], [155.06024, 1359284.0], [163.01825, 8436625.0], [164.026, 9636127.0], [165.01537, 3981659.0], [165.02953, 1337405.0], [166.02313, 3174668.0], [167.07288, 728301.0], [170.09631, 1366988.0], [171.10411, 3145556.0], [176.03871, 3654913.0], [177.03401, 1250622.0], [178.04178, 3141150.0], [179.02441, 64768152.0], [179.06207, 19659202.0], [180.0277, 7309216.0], [181.02135, 21176028.0], [181.05907, 6404916.0], [182.02467, 2366087.0], [182.06247, 814643.0], [184.11198, 2804486.0], [191.04959, 689840.0], [192.03215, 852731.0], [206.07307, 7049906.0], [207.07628, 809241.0], [208.06995, 2040189.0], [218.04797, 708456.0], [219.08092, 2120840.0], [220.08389, 665818.0], [245.05876, 13485711.0], [246.06206, 1734494.0], [247.05577, 4295750.0], [288.11359, 1245660.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05419": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06982": "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True", "102.04633": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "111.04408": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "128.06192": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.0697": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.06508": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.09628": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08022": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "145.07588": "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True", "146.05986": "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06786": "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False", "148.07556": "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True", "159.09158": "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True", "160.07562": "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "161.10715": "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True", "162.05467": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.06506": "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3", "167.07286": "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08075": "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.08859": "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3", "182.07265": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "184.07555": "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO", "192.10182": "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "210.06743": "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2", "211.07071": "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True", "278.12595": "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "collision_energy": "70eV", "peaks_json": [[69.06982, 351653.0], [77.03852, 4395674.0], [78.04638, 1645440.0], [79.05419, 2422068.0], [89.03854, 1823832.0], [90.04642, 1289737.0], [91.05418, 14251144.0], [92.0575, 2244859.0], [93.06982, 1761888.0], [102.04633, 1016028.0], [103.05415, 4273132.0], [104.062, 1304268.0], [105.06986, 10250152.0], [106.07317, 2086755.0], [111.04408, 445252.0], [115.05416, 1310980.0], [117.06985, 3663466.0], [118.0651, 7673890.0], [120.05232, 11488664.0], [128.06192, 483083.0], [129.0697, 681267.0], [130.06508, 2327286.0], [131.07288, 4059158.0], [132.08066, 32581854.0], [133.08403, 5657732.0], [134.09628, 2352150.0], [135.08022, 392767.0], [145.07588, 2189940.0], [146.05986, 1978777.0], [147.06786, 936646.0], [148.07556, 600683.0], [159.09158, 750467.0], [160.07562, 474930.0], [161.10715, 505403.0], [162.05467, 443254.0], [163.09906, 9484442.0], [164.10254, 2538291.0], [165.06981, 371812.0], [166.06506, 332760.0], [167.07286, 821481.0], [168.08078, 660283.0], [180.08075, 414341.0], [181.08859, 1479163.0], [182.07265, 1471012.0], [184.07555, 357407.0], [192.10182, 375980.0], [206.10471, 492709.0], [209.01163, 349743.0], [210.06743, 354992.0], [211.07071, 2587974.0], [228.09721, 797010.0], [233.09195, 6278266.0], [278.12595, 393616.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "inchi": "", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04638": "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05421": "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0412": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "119.0491": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "126.0149": "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True", "127.02271": "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "130.04129": "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "133.06468": "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True", "143.04915": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "144.02556": "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.02885": "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False", "147.08023": "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "157.02832": "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2", "158.03619": "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False", "161.05965": "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "177.09091": "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "205.08597": "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True", "234.05487": "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2", "247.06032": "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3", "256.05676": "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO", "266.08096": "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True", "275.05502": "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False", "292.05771": "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False", "306.07373": "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True", "316.07794": "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True", "320.0527": "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"}, "num_peaks": "61", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "collision_energy": "70eV", "peaks_json": [[75.02293, 2328129.0], [76.03074, 1954791.0], [77.03854, 8824547.0], [78.04638, 1738751.0], [89.03854, 6480594.0], [90.04641, 3818367.0], [91.05421, 10647436.0], [93.02094, 1731268.0], [102.04636, 15287196.0], [103.05417, 35887928.0], [104.05753, 4204220.0], [105.06986, 1991948.0], [114.04632, 2434117.0], [115.05418, 42630112.0], [116.05752, 7919551.0], [117.06979, 30539000.0], [118.0412, 9786528.0], [119.0491, 3110811.0], [126.0149, 2903567.0], [127.02271, 3746808.0], [128.06195, 5983250.0], [129.03339, 18719600.0], [130.04129, 8340270.0], [131.04907, 26983126.0], [132.05238, 3784774.0], [133.06468, 2632403.0], [135.02893, 2636268.0], [143.04915, 2207225.0], [144.02556, 2735227.0], [145.06473, 159753008.0], [146.06805, 21593294.0], [146.07242, 40491364.0], [147.02885, 3221252.0], [147.07585, 5120249.0], [147.08023, 8429315.0], [157.02832, 9271239.0], [158.03619, 2903189.0], [161.05965, 10743549.0], [172.0518, 20046408.0], [173.05965, 37334512.0], [174.063, 5367039.0], [177.09091, 3116538.0], [189.05454, 24535516.0], [190.05778, 3239694.0], [204.07812, 28421564.0], [205.08597, 7240550.0], [234.05487, 5081226.0], [247.06032, 2987748.0], [248.06845, 2100836.0], [256.05676, 4694080.0], [266.08096, 2706251.0], [275.05502, 8534991.0], [276.06357, 5683552.0], [292.05771, 3766784.0], [303.05005, 65795372.0], [304.05344, 10952092.0], [306.07373, 1680585.0], [316.07794, 1735931.0], [320.0527, 3215687.0], [335.07614, 78578832.0], [336.07941, 13873252.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05417": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.05964": "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True", "91.05417": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06982": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05413": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04906": "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05411": "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "117.06977": "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "129.06972": "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "133.06465": "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "135.04388": "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True", "135.08026": "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True", "136.05176": "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False", "145.0647": "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07248": "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "148.05167": "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "162.06734": "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False", "163.03882": "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True", "164.08301": "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False", "165.09085": "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True", "175.07539": "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True", "191.07005": "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True", "193.0858": "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"}, "num_peaks": "37", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "collision_energy": "70eV", "peaks_json": [[77.0385, 8634896.0], [79.05417, 4426060.0], [89.05964, 11234726.0], [91.05417, 25703498.0], [93.06982, 3703829.0], [103.05413, 8160772.0], [105.06981, 4193728.0], [107.04906, 6274033.0], [115.05411, 6119153.0], [117.06977, 20361802.0], [118.07756, 34006672.0], [119.08542, 42684624.0], [120.08876, 4007436.0], [129.06972, 5998646.0], [131.04904, 38356528.0], [132.05238, 4272917.0], [133.06465, 4619666.0], [135.04388, 18947700.0], [135.08026, 4536418.0], [136.05176, 4704696.0], [145.0647, 29094114.0], [146.07248, 32331390.0], [147.08028, 37996860.0], [148.05167, 8523160.0], [149.05957, 69723600.0], [150.0629, 6700390.0], [161.05957, 43727944.0], [162.06734, 8726489.0], [163.03882, 10274819.0], [164.08301, 3430856.0], [165.09085, 3876032.0], [175.07539, 27978174.0], [176.08305, 328996704.0], [177.09068, 92861648.0], [178.09392, 10456736.0], [191.07005, 7864348.0], [193.0858, 17605496.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02425": "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.00823": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06978": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07763": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.06027": "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True", "71.08543": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "82.03989": "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3", "83.06025": "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04431": "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO", "85.07592": "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10107": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "86.03476": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "94.00348": "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O", "96.05549": "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.07593": "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "97.1011": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "98.03468": "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True", "100.05038": "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "112.05038": "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True", "115.08643": "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True", "125.04565": "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "128.08162": "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "136.08676": "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O", "138.07719": "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True", "139.08504": "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False", "140.05649": "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True", "142.07219": "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07689": "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "167.09265": "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "178.10844": "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True", "182.1035": "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True", "193.1082": "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O", "194.1035": "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True", "208.1191": "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True", "225.15813": "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"}, "num_peaks": "49", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "collision_energy": "70eV", "peaks_json": [[68.02425, 3241046.0], [69.00823, 3203208.0], [69.06978, 3909390.0], [70.07763, 1072539.0], [71.06027, 1689189.0], [71.08543, 2489219.0], [82.03989, 1400733.0], [83.06025, 5056684.0], [84.04431, 3992539.0], [85.07592, 3659791.0], [85.10107, 4592372.0], [86.03476, 1565340.0], [94.00348, 864633.0], [96.05549, 3999113.0], [97.07593, 2157009.0], [97.1011, 2550219.0], [97.55536, 4262068.0], [98.03468, 2477155.0], [100.05038, 5870352.0], [111.05381, 10995317.0], [112.05038, 6452725.0], [115.08643, 2005076.0], [125.04565, 1571803.0], [126.05344, 3163076.0], [126.06599, 13275853.0], [127.06927, 1662572.0], [128.08162, 3016184.0], [136.08676, 3432391.0], [138.07719, 985622.0], [139.08504, 2703774.0], [140.05649, 5166549.0], [141.06429, 13562389.0], [142.07219, 1312876.0], [153.07689, 2262792.0], [154.07208, 45041368.0], [155.07546, 3578896.0], [167.09265, 1983993.0], [168.08786, 16019429.0], [169.09558, 80798384.0], [170.09889, 9169392.0], [178.10844, 885857.0], [182.1035, 1734943.0], [183.11128, 841088.0], [193.1082, 2034351.0], [194.1035, 1309275.0], [208.1191, 2368034.0], [210.13466, 83269656.0], [211.13805, 9524882.0], [225.15813, 7356352.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "inchi": "", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03855": "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "94.0777": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10114": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04626": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07767": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08549": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.10116": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "115.05415": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.1011": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11671": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08545": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10109": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.03607": "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False", "135.11671": "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.1324": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "147.06545": "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4", "147.11674": "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True", "149.05959": "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True", "149.13243": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14806": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "161.05957": "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True", "161.1324": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.14803": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "169.10126": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.13254": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.03886": "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.14809": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "179.17934": "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "191.17928": "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23", "209.01137": "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6", "225.04286": "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "75", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "collision_energy": "70eV", "peaks_json": [[77.03855, 333858.0], [80.06201, 174363.0], [81.06986, 689261.0], [91.0542, 248058.0], [93.06988, 428032.0], [94.0777, 521220.0], [95.08548, 2166568.0], [97.10114, 635685.0], [98.10448, 225622.0], [102.04626, 138233.0], [103.05417, 446411.0], [104.06198, 159439.0], [105.06984, 240809.0], [106.07767, 250151.0], [107.08549, 394453.0], [109.10116, 430757.0], [110.10895, 398608.0], [112.12008, 208757.0], [113.13238, 356689.0], [115.05415, 232492.0], [121.1011, 760739.0], [123.11671, 484163.0], [126.13575, 211181.0], [129.06972, 135363.0], [131.08545, 516042.0], [133.10109, 244375.0], [134.03607, 163965.0], [135.11671, 153371.0], [136.12456, 468881.0], [137.1324, 185111.0], [138.1402, 500997.0], [147.06545, 575314.0], [147.11674, 486678.0], [149.05959, 557450.0], [149.13243, 1054182.0], [151.14806, 319378.0], [161.05957, 402959.0], [161.1324, 333876.0], [163.14803, 135078.0], [169.10126, 135197.0], [173.13254, 136599.0], [175.03886, 133182.0], [175.14809, 319855.0], [176.04684, 141719.0], [177.05456, 2532605.0], [179.17934, 261839.0], [181.19492, 267817.0], [184.08824, 134300.0], [191.07013, 7441212.0], [191.17928, 492541.0], [192.07793, 12469603.0], [193.08139, 1272201.0], [207.21068, 141538.0], [208.03099, 189864.0], [209.01137, 347181.0], [209.22642, 201961.0], [210.23418, 133566.0], [217.1951, 134636.0], [225.04286, 219970.0], [233.22633, 181135.0], [235.24205, 258281.0], [249.25755, 153322.0], [259.24197, 188776.0], [266.9989, 167096.0], [267.99851, 144434.0], [334.35998, 139131.0], [341.01746, 175825.0], [355.06952, 158517.0], [371.36783, 165968.0], [373.38281, 207009.0], [394.1413, 2272460.0], [395.1441, 542636.0], [400.98468, 216548.0], [454.45151, 134526.0], [474.51309, 205759.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05418": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.04635": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.98389": "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.06478": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.99952": "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06194": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06469": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.99949": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01503": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.04456": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "129.06973": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "135.08028": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "137.00261": "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO", "137.01515": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "168.06816": "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "176.02592": "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN", "203.0369": "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True", "205.0527": "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True", "240.02145": "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False", "242.01862": "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO", "261.07886": "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"}, "num_peaks": "57", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "collision_energy": "70eV", "peaks_json": [[73.02836, 73657.0], [75.0229, 161867.0], [81.06986, 395055.0], [89.03851, 143930.0], [91.05418, 138031.0], [99.0229, 150607.0], [99.04401, 151683.0], [101.05967, 70822.0], [102.04635, 330642.0], [107.04907, 84083.0], [108.98389, 120657.0], [109.06478, 121521.0], [110.99952, 115449.0], [114.0675, 83323.0], [115.05416, 243185.0], [116.06194, 88022.0], [121.06469, 142820.0], [122.99949, 107011.0], [125.01503, 108832.0], [125.05963, 121195.0], [129.04456, 97108.0], [129.06973, 125514.0], [135.08028, 80772.0], [136.00735, 190434.0], [137.00261, 187307.0], [137.01515, 435766.0], [138.9996, 254822.0], [139.01216, 205093.0], [140.04935, 90315.0], [149.02325, 151483.0], [158.97618, 1442028.0], [159.9796, 102208.0], [160.97324, 879113.0], [161.97655, 118529.0], [162.97024, 178419.0], [168.06816, 142765.0], [171.98398, 752238.0], [172.95552, 6895678.0], [173.95883, 996626.0], [173.98106, 456146.0], [174.95252, 4388656.0], [175.95584, 550967.0], [176.02592, 214400.0], [176.94954, 729650.0], [189.00444, 83937.0], [203.0369, 512942.0], [205.0527, 458732.0], [207.04964, 87725.0], [215.00235, 3063703.0], [216.0058, 271659.0], [216.9995, 2029979.0], [218.00275, 209716.0], [218.99651, 393925.0], [225.09052, 149396.0], [240.02145, 234586.0], [242.01862, 119773.0], [261.07886, 181976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.97928": "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.97931": "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS", "92.97931": "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS", "94.99492": "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S", "104.97932": "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True", "106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "121.01053": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "149.00546": "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "35", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "collision_energy": "70eV", "peaks_json": [[68.97928, 1441748.0], [75.0229, 643516.0], [77.03851, 468733.0], [80.97931, 3020607.0], [81.98711, 777270.0], [92.97931, 665013.0], [94.99492, 3446460.0], [104.97932, 519192.0], [105.98711, 770082.0], [106.9949, 11428787.0], [108.00269, 4021920.0], [108.99075, 855865.0], [109.10111, 489586.0], [110.01839, 451700.0], [121.01053, 1777947.0], [134.98975, 13126589.0], [135.9976, 7709681.0], [136.98555, 1188804.0], [137.99333, 451583.0], [138.9669, 7238242.0], [139.97026, 432759.0], [140.96266, 636458.0], [147.08026, 869596.0], [149.00546, 1296694.0], [152.98254, 11104459.0], [153.99037, 2129880.0], [154.97833, 1067059.0], [166.96188, 7186869.0], [167.96518, 649601.0], [168.95763, 673209.0], [180.97748, 35170308.0], [181.98511, 18940586.0], [182.97327, 4613394.0], [183.98112, 1579728.0], [189.06958, 567394.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02428": "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.06982": "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True", "71.08547": "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True", "80.04942": "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True", "81.04468": "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True", "82.06505": "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.07116": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "120.05544": "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O", "121.07592": "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True", "122.07112": "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "123.09154": "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True", "125.06948": "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O", "136.08684": "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.07387": "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False", "140.10689": "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "141.0228": "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S", "142.04329": "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S", "148.08672": "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "149.07094": "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True", "153.02283": "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "178.09741": "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True", "180.11302": "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True", "192.11308": "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "203.04837": "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True", "206.12869": "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "213.10425": "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O", "228.04352": "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "301.13257": "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "60", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "collision_energy": "70eV", "peaks_json": [[68.02428, 391335.0], [69.06982, 665611.0], [71.08547, 698228.0], [80.04942, 477725.0], [81.04468, 1185533.0], [82.06505, 804018.0], [92.062, 596825.0], [93.06986, 568595.0], [96.04433, 5990234.0], [108.01128, 4199418.0], [109.076, 5564672.0], [110.07116, 1559772.0], [120.05544, 566286.0], [121.07592, 609928.0], [122.07112, 1603551.0], [123.09154, 2136675.0], [125.06948, 843331.0], [136.08684, 673610.0], [137.08202, 728046.0], [138.10248, 7999061.0], [139.07387, 1734446.0], [139.10579, 730236.0], [140.10689, 1115850.0], [141.0228, 450097.0], [142.04329, 723655.0], [148.08672, 703084.0], [149.07094, 476097.0], [150.10251, 8626553.0], [151.07399, 729890.0], [151.1058, 1906761.0], [152.08171, 1150026.0], [153.02283, 407374.0], [164.08185, 5859460.0], [165.10226, 5415672.0], [166.09743, 16583645.0], [167.10075, 2375227.0], [178.09741, 1842205.0], [180.11302, 1389729.0], [184.06511, 444855.0], [192.11308, 1191332.0], [192.14941, 4699605.0], [193.14471, 28397720.0], [194.148, 4174560.0], [203.04837, 1124663.0], [206.12869, 619707.0], [208.14435, 38982920.0], [209.14763, 5889499.0], [210.15059, 421282.0], [212.0963, 996508.0], [213.10425, 687338.0], [224.09631, 707638.0], [228.04352, 1122132.0], [230.05931, 4356083.0], [273.10129, 27072556.0], [274.10495, 2763493.0], [275.09714, 1297058.0], [301.13257, 1464476.0], [316.15631, 8799023.0], [317.15994, 1180201.0], [318.15164, 455789.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.00826": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06979": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07765": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.99017": "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True", "72.08067": "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04633": "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05415": "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "85.07594": "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10109": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "85.96941": "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True", "87.00107": "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.05724": "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "94.06505": "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True", "95.08544": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.07595": "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "98.09634": "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "102.99598": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "109.01055": "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S", "111.05518": "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True", "114.03712": "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "117.06972": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.05237": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "125.1072": "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True", "129.06966": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.08839": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "136.02141": "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True", "138.037": "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True", "139.12282": "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "160.05037": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "161.09587": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "174.06598": "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "185.11054": "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True", "189.10205": "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "193.04285": "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "216.11304": "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True", "218.12866": "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True", "290.13165": "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True", "305.15527": "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "collision_energy": "70eV", "peaks_json": [[69.00826, 1355196.0], [69.06979, 1294869.0], [70.07765, 655866.0], [71.99017, 650607.0], [72.08067, 485708.0], [75.01368, 3842790.0], [77.03848, 10972081.0], [78.04633, 1617477.0], [79.05415, 1252347.0], [83.06027, 19009264.0], [84.04433, 7308419.0], [85.07594, 857691.0], [85.10109, 863083.0], [85.96941, 2057480.0], [87.00107, 815754.0], [89.02927, 647408.0], [91.05416, 4251626.0], [92.062, 717069.0], [93.05724, 1367939.0], [94.06505, 868213.0], [95.08544, 439542.0], [97.07595, 1327317.0], [98.0838, 658472.0], [98.09634, 1650335.0], [100.02142, 13444122.0], [101.02482, 798038.0], [101.98814, 2186888.0], [102.01726, 680412.0], [102.99598, 1982333.0], [104.04937, 21201032.0], [105.0572, 38263748.0], [106.06498, 27043344.0], [107.07278, 4008059.0], [109.01055, 645728.0], [111.05518, 618006.0], [114.03712, 547805.0], [115.03233, 12451006.0], [116.0527, 6254160.0], [117.06972, 882516.0], [118.05237, 1127110.0], [119.03644, 13264936.0], [120.03978, 1249149.0], [125.1072, 3025172.0], [129.06966, 952640.0], [130.07754, 468043.0], [131.07619, 8989051.0], [132.08072, 2154241.0], [133.08839, 1222442.0], [136.02141, 1549116.0], [138.037, 425733.0], [139.12282, 2748517.0], [140.1306, 4615958.0], [157.07927, 6574844.0], [158.05064, 1341797.0], [160.05037, 1083310.0], [161.09587, 450188.0], [171.09488, 17857656.0], [172.10262, 19588170.0], [173.10608, 2442936.0], [174.06598, 559025.0], [174.09853, 1518946.0], [175.08643, 39715440.0], [176.08974, 4391454.0], [185.11054, 3581876.0], [189.10205, 600066.0], [190.10986, 6276612.0], [191.11319, 695721.0], [192.03493, 2503641.0], [193.04285, 3629699.0], [193.10103, 797642.0], [194.04613, 411611.0], [216.11304, 1343350.0], [218.12866, 690327.0], [230.12862, 1520914.0], [248.09746, 5890144.0], [249.10548, 10520900.0], [250.10876, 1654261.0], [251.10147, 500988.0], [263.10828, 914593.0], [277.16052, 1711819.0], [290.13165, 473473.0], [305.15527, 1771183.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04949": "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05735": "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "132.04439": "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "175.06284": "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "collision_energy": "70eV", "peaks_json": [[77.03858, 2239056.0], [86.98994, 21825602.0], [87.99775, 1982824.0], [88.98571, 1033768.0], [91.05427, 1041453.0], [92.04949, 1756900.0], [93.05735, 2717821.0], [115.05425, 1569090.0], [132.04439, 4252006.0], [142.00845, 1473116.0], [143.01614, 93770976.0], [144.01938, 6343194.0], [145.01186, 4541606.0], [175.06284, 991771.0], [190.00829, 1004105.0], [218.03969, 13584838.0], [219.04314, 1551567.0], [235.06619, 40728060.0], [236.06963, 5109536.0], [237.0619, 2110238.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08549": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "78.98478": "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True", "79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "85.10114": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06988": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04129": "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08549": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "117.06976": "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.04909": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.07252": "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O", "123.04393": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "131.04909": "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "134.07248": "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08031": "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.05182": "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "143.04909": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "147.04392": "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True", "149.05966": "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True", "150.06746": "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "201.02148": "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "241.05273": "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "collision_energy": "70eV", "peaks_json": [[71.08549, 865761.0], [77.03853, 5498833.0], [78.04637, 1365246.0], [78.98478, 842250.0], [79.05419, 8883836.0], [80.05753, 715402.0], [81.06986, 2676462.0], [85.10114, 903865.0], [89.03854, 916264.0], [91.0542, 9292769.0], [92.05755, 869818.0], [93.06988, 864479.0], [94.04129, 1084918.0], [95.08549, 1106636.0], [103.05418, 4161526.0], [104.06198, 700341.0], [105.06984, 18797736.0], [106.07318, 1884048.0], [107.04907, 2753994.0], [109.06477, 3306380.0], [115.05416, 9099168.0], [116.05748, 1180992.0], [117.06976, 839588.0], [119.04909, 2023699.0], [121.0647, 1611190.0], [122.07252, 2102409.0], [123.04393, 3274576.0], [131.04909, 642230.0], [133.0647, 24673474.0], [134.07248, 4586672.0], [135.08031, 2949821.0], [136.05182, 666832.0], [137.05962, 36075832.0], [138.06293, 3112914.0], [143.04909, 3782752.0], [147.04392, 2326643.0], [149.05966, 1580306.0], [150.06746, 1115881.0], [161.0596, 63782424.0], [162.06293, 8898819.0], [163.07518, 10025008.0], [164.07861, 1258435.0], [179.07016, 24611972.0], [180.07346, 2499862.0], [201.02148, 1562419.0], [207.1015, 58338612.0], [208.1048, 7812916.0], [241.05273, 3867648.0], [286.08679, 18776166.0], [287.09027, 2537814.0], [288.0824, 1036230.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04636": "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05417": "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "85.10111": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04941": "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "99.11674": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "102.04636": "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.06195": "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.06982": "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06507": "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True", "113.13237": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "118.06498": "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06025": "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True", "121.01054": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "129.04457": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.06502": "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True", "131.06024": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "133.06467": "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True", "146.05989": "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "162.03708": "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True", "163.03226": "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S", "180.0806": "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "191.06355": "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True", "194.09631": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "209.10724": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "223.08647": "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "253.06654": "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True", "311.10815": "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"}, "num_peaks": "48", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "collision_energy": "70eV", "peaks_json": [[69.06982, 2282108.0], [71.08547, 6487670.0], [77.03851, 17415344.0], [78.04636, 4880671.0], [79.05417, 1316675.0], [85.10111, 8420531.0], [91.04161, 18427032.0], [92.04941, 7277821.0], [93.05727, 3978164.0], [99.11674, 2328901.0], [102.04636, 1350028.0], [103.05415, 17174370.0], [104.06195, 9726849.0], [105.06982, 8156076.0], [106.06507, 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/similarity/scores_test5_out.json Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,1 @@ +{"__Scores__": true, "similarity_function": {"__Similarity__": "ModifiedCosine", "tolerance": 0.1, "mz_power": 0.0, "intensity_power": 1.0}, "is_symmetric": true, "references": [{"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03855": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "249.07072": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "collision_energy": "70eV", "peaks_json": [[112.03071, 49892.0], [113.03854, 87510.0], [124.03076, 100146.0], [124.53242, 24923.0], [125.03855, 179254.0], [125.54019, 49039.0], [126.04636, 131679.0], [126.54804, 36313.0], [222.04645, 28905.0], [224.06192, 55632.0], [226.04175, 37413.0], [246.04646, 23286.0], [248.06204, 140007.0], [249.07072, 62236.0], [250.07765, 641789.0], [251.07967, 137600.0], [252.09323, 1955166.0], [253.09656, 402252.0], [254.09985, 39987.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.062": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06982": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.0775": "Theoretical m/z 178.077698, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=CC=CC32, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "19", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "collision_energy": "70eV", "peaks_json": [[74.01508, 137808.0], [75.02295, 278714.0], [76.03075, 608417.0], [87.02295, 304266.0], [88.03076, 497050.0], [89.03857, 441168.0], [98.01511, 150478.0], [150.04633, 868927.0], [151.05415, 546351.0], [152.0619, 2275502.0], [153.06528, 276320.0], [169.06468, 272559.0], [174.04636, 365846.0], [175.05423, 272039.0], [176.062, 3370523.0], [177.06982, 1751846.0], [178.0775, 13724432.0], [179.08078, 2250119.0], [180.08412, 138203.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03077": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "87.02297": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "151.05415": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "175.05423": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06204": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06984": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07754": "Theoretical m/z 178.077698, Mass diff 0 (0.89 ppm), SMILES C=1C=CC=2C=C3C=CC=CC3=CC2C1, Annotation [C14H10]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "collision_energy": "70eV", "peaks_json": [[74.0151, 117371.0], [75.02296, 245305.0], [76.03077, 632686.0], [87.02297, 236214.0], [88.03078, 347832.0], [89.0386, 507288.0], [91.05425, 130861.0], [126.04636, 128356.0], [149.04478, 126331.0], [150.04637, 641829.0], [151.05415, 403195.0], [152.06195, 1369833.0], [153.06534, 175290.0], [169.06471, 228827.0], [174.04639, 255716.0], [175.05423, 198784.0], [176.06204, 2563053.0], [177.06984, 1182037.0], [178.07754, 11002398.0], [179.08081, 1778803.0], [180.08418, 132922.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02295": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03075": "Theoretical m/z 76.0313, Mass diff 0 (0 ppm), Formula C6H4", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02293": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "151.05418": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07741": "Theoretical m/z 154.077698, Mass diff 0 (1.87 ppm), SMILES C=1C=C2C=CC=C3C2=C(C1)CC3, Annotation [C12H10]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "collision_energy": "70eV", "peaks_json": [[74.01509, 295758.0], [75.02295, 509657.0], [76.03075, 1635356.0], [76.53242, 205544.0], [86.01508, 191522.0], [87.02293, 327509.0], [98.01508, 227977.0], [126.04635, 562426.0], [150.04636, 1619866.0], [151.05418, 1937000.0], [152.06194, 9114349.0], [153.06969, 18918992.0], [154.07741, 12248891.0], [155.0808, 1483779.0], [165.06972, 206834.0], [167.08536, 417705.0], [169.06462, 800183.0], [179.0602, 516826.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02299": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "87.02298": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03079": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03863": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "176.06194": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07756": "Theoretical m/z 202.077698, Mass diff 0 (0.69 ppm), SMILES C1=CC=C2C(=C1)C3=CC=CC4=CC=CC2=C43, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "17", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "collision_energy": "70eV", "peaks_json": [[75.02299, 112456.0], [87.02298, 183640.0], [88.03079, 367434.0], [99.02296, 124952.0], [100.03078, 376079.0], [101.03863, 381288.0], [150.04642, 86059.0], [174.04634, 246963.0], [176.06194, 141676.0], [198.0464, 244370.0], [199.05429, 285767.0], [200.06207, 1958890.0], [201.06982, 1103710.0], [202.07756, 8104188.0], [203.08084, 1377015.0], [204.08421, 98067.0], [219.08043, 186623.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02299": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.0308": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03864": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "199.05429": "Theoretical m/z 199.054775, Mass diff 0 (0 ppm), Formula C16H7", "201.06982": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "202.07759": "Theoretical m/z 202.077698, Mass diff 0 (0.54 ppm), SMILES C=1C=C2C=CC3=CC=CC=4C=CC(C1)=C2C34, Annotation [C16H10]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "collision_energy": "70eV", "peaks_json": [[87.02299, 147113.0], [88.0308, 305149.0], [99.02298, 137042.0], [100.0308, 508914.0], [101.03864, 472094.0], [101.54032, 82430.0], [150.04637, 80741.0], [174.04631, 212706.0], [198.04643, 262925.0], [199.05429, 295144.0], [200.06209, 1960712.0], [201.06982, 1270466.0], [202.07759, 7974712.0], [203.08086, 1335645.0], [204.0843, 121774.0], [219.08044, 182944.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"88.03077": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "101.03861": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "113.03854": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "153.06976": "Theoretical m/z 153.069873, Mass diff 0 (0.74 ppm), SMILES *C=1C=CC(=CC1)C=2C=CC=CC2, Annotation [C12H10-H]+, Rule of HR True", "176.06192": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "189.06972": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06986": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "213.06973": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.08548": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "227.08588": "Theoretical m/z 227.086075, Mass diff 0 (0 ppm), Formula C18H11", "230.10886": "Theoretical m/z 230.108994, Mass diff 0 (0.58 ppm), SMILES C=1C=CC(=CC1)C=2C=CC(=CC2)C=3C=CC=CC3, Annotation [C18H14]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "collision_energy": "70eV", "peaks_json": [[88.03077, 233962.0], [101.03861, 353544.0], [113.03854, 437845.0], [115.05423, 690291.0], [128.062, 293046.0], [151.05412, 266397.0], [152.06195, 961184.0], [153.06976, 409346.0], [176.06192, 232793.0], [189.06972, 408734.0], [200.0619, 342984.0], [201.06986, 238974.0], [202.07758, 1292332.0], [203.08093, 374439.0], [213.06973, 256631.0], [215.08548, 1220866.0], [216.08881, 217320.0], [224.062, 181393.0], [226.07771, 1503774.0], [227.08588, 1198323.0], [228.09344, 2885510.0], [229.10123, 1791323.0], [230.10886, 17890056.0], [231.11214, 3536976.0], [232.11542, 320231.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "inchi": "", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.05408": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05406": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "201.06973": "Theoretical m/z 201.070425, Mass diff 0 (0 ppm), Formula C16H9", "233.04245": "Theoretical m/z 233.042496, Mass diff -0.001 (0 ppm), Formula C16H9S", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "23", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "collision_energy": "70eV", "peaks_json": [[91.05425, 49130.0], [93.52686, 61653.0], [94.53469, 76638.0], [104.01679, 126871.0], [116.01675, 112547.0], [117.02459, 99108.0], [162.04623, 54491.0], [163.05408, 136418.0], [164.06198, 56321.0], [187.05406, 273349.0], [188.06189, 200750.0], [189.06969, 453336.0], [190.07306, 77884.0], [200.06189, 135620.0], [201.06973, 74692.0], [202.07758, 425058.0], [203.08086, 72058.0], [226.07762, 63460.0], [232.03409, 769638.0], [233.04245, 382457.0], [234.04965, 4404102.0], [235.05304, 725574.0], [236.04547, 251450.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "inchi": "", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"163.05414": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "187.05412": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06975": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "211.05426": "Theoretical m/z 211.054775, Mass diff 0 (0 ppm), Formula C17H7", "213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "collision_energy": "70eV", "peaks_json": [[93.52689, 122035.0], [94.53471, 241743.0], [95.03638, 42130.0], [105.52688, 47526.0], [106.53471, 171653.0], [107.03639, 60004.0], [107.5425, 180288.0], [108.03385, 97471.0], [163.05414, 68194.0], [187.05412, 167183.0], [188.06201, 86262.0], [189.06975, 239421.0], [190.07321, 37778.0], [211.05426, 117044.0], [212.06215, 60813.0], [213.0699, 808499.0], [214.07317, 202222.0], [215.0855, 3634570.0], [216.09326, 2535030.0], [217.09671, 444170.0], [218.09999, 37976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03859": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "223.05458": "Theoretical m/z 223.054775, Mass diff 0 (0 ppm), Formula C18H7", "225.07063": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07106": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "collision_energy": "70eV", "peaks_json": [[112.03078, 92832.0], [113.03859, 111932.0], [124.03081, 93226.0], [126.04643, 123459.0], [126.5481, 43989.0], [222.04648, 29360.0], [223.05458, 29402.0], [224.06206, 107836.0], [225.04291, 45245.0], [225.07063, 30771.0], [226.07773, 74947.0], [249.07106, 46911.0], [250.07774, 435201.0], [252.09328, 2652227.0], [253.0966, 577732.0], [254.09994, 44174.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03858": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.03863": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "225.0706": "Theoretical m/z 225.070425, Mass diff -0.001 (0 ppm), Formula C18H9", "249.07095": "Theoretical m/z 249.070425, Mass diff -0.001 (0 ppm), Formula C20H9", "252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "18", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "collision_energy": "70eV", "peaks_json": [[112.03078, 43044.0], [113.03858, 75085.0], [124.03078, 45022.0], [125.03863, 78398.0], [126.04642, 94362.0], [126.5481, 27102.0], [222.04645, 16068.0], [224.06206, 60746.0], [225.04289, 19883.0], [225.0706, 22970.0], [226.07776, 28424.0], [248.06213, 85720.0], [249.07095, 36042.0], [250.07776, 357881.0], [251.08008, 71136.0], [252.09329, 1507960.0], [253.09663, 333537.0], [254.09987, 34334.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "273.07108": "Theoretical m/z 273.070425, Mass diff -0.001 (0 ppm), Formula C22H9", "276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "collision_energy": "70eV", "peaks_json": [[95.08554, 20412.0], [124.03075, 22679.0], [125.03858, 16093.0], [136.03075, 39462.0], [136.53239, 12619.0], [137.03859, 85814.0], [137.54018, 11865.0], [138.04637, 50505.0], [138.54802, 24913.0], [225.04285, 90200.0], [227.02208, 36290.0], [239.09486, 10575.0], [248.06212, 22915.0], [265.01981, 10364.0], [266.99915, 13104.0], [272.06207, 55232.0], [273.07108, 19727.0], [274.07782, 190377.0], [275.08582, 65296.0], [276.09332, 1030151.0], [277.09662, 241507.0], [300.06079, 11698.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"113.03861": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "125.0386": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03862": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "22", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "collision_energy": "70eV", "peaks_json": [[112.03078, 35542.0], [113.03861, 57361.0], [124.03078, 50346.0], [125.0386, 90574.0], [126.04641, 48964.0], [137.03862, 111686.0], [137.54018, 35297.0], [138.04643, 203273.0], [138.54787, 45930.0], [139.05423, 182813.0], [139.55591, 42422.0], [209.01161, 45566.0], [248.06212, 52585.0], [250.07777, 82835.0], [252.09337, 49835.0], [274.07788, 170654.0], [275.08099, 59949.0], [276.09341, 448922.0], [277.0958, 79173.0], [278.10898, 3045891.0], [279.11237, 717099.0], [280.11584, 67309.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046403, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054228, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "88.03069": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "95.0491": "Theoretical m/z 95.049141, Mass diff 0 (-0.43 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06203": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "116.06201": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06471": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "129.01012": "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "139.00565": "Theoretical m/z 139.008131, Mass diff 0.002 (0 ppm), Formula C5H9Cl2", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "176.06165": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "68", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "collision_energy": "70eV", "peaks_json": [[70.07758, 1205.0], [73.04679, 1618.0], [74.01508, 6661.0], [75.02293, 13629.0], [78.0464, 5633.0], [79.05421, 6749.0], [79.92561, 4789.0], [81.52682, 3711.0], [81.92353, 1082.0], [82.53467, 1126.0], [88.03069, 1627.0], [93.9413, 1127.0], [95.0491, 2073.0], [95.08553, 2939.0], [98.01522, 1558.0], [103.0542, 2460.0], [104.06203, 1110.0], [106.07768, 1781.0], [107.04919, 1401.0], [112.00734, 1397.0], [116.06201, 2173.0], [118.99774, 1106.0], [119.08553, 1127.0], [120.97711, 1315.0], [121.06471, 2671.0], [123.11658, 1300.0], [126.04638, 2864.0], [129.01012, 5372.0], [133.01318, 2948.0], [135.0625, 2520.0], [135.1167, 2172.0], [138.99445, 45070.0], [139.00565, 8682.0], [140.9915, 26059.0], [142.00615, 1749.0], [147.08018, 2601.0], [150.04419, 2930.0], [153.00326, 1740.0], [155.08543, 1849.0], [159.11668, 1461.0], [163.05411, 13876.0], [164.06198, 9135.0], [168.08856, 1454.0], [169.03448, 2253.0], [171.95169, 1244.0], [175.14772, 1364.0], [176.06165, 9902.0], [196.97522, 1360.0], [199.03062, 14723.0], [221.08421, 2564.0], [223.06361, 1133.0], [225.04277, 7546.0], [228.02126, 3568.0], [229.00108, 2533.0], [230.99824, 1117.0], [251.00234, 104885.0], [251.85996, 1664.0], [252.99939, 65587.0], [254.00272, 10181.0], [265.0195, 1496.0], [266.99884, 2730.0], [281.05069, 2669.0], [299.06149, 3239.0], [324.98612, 1665.0], [359.02802, 1144.0], [360.0278, 1064.0], [387.00278, 1743.0], [401.05405, 1386.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "inchi": "", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08551": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "143.08542": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06461": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "26", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "collision_energy": "70eV", "peaks_json": [[71.08551, 165195.0], [74.01508, 132161.0], [75.02605, 76412.0], [76.03075, 189457.0], [77.03854, 2828210.0], [78.04192, 184114.0], [95.04913, 741441.0], [96.05244, 51218.0], [105.03347, 4731062.0], [106.0368, 312683.0], [107.08548, 75829.0], [126.04633, 59227.0], [143.08542, 59751.0], [151.02399, 81842.0], [152.0619, 408670.0], [153.06973, 269014.0], [154.07753, 163239.0], [165.06975, 87444.0], [169.06461, 89550.0], [171.11665, 96789.0], [181.06461, 2793537.0], [182.07237, 3111469.0], [183.07573, 414740.0], [223.06351, 69496.0], [227.02197, 62326.0], [299.06146, 94478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04632": "Theoretical m/z 78.046403, Mass diff 0 (1.06 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03848": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04635": "Theoretical m/z 90.046401, Mass diff 0 (0.56 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "95.04905": "Theoretical m/z 95.049141, Mass diff 0 (-0.96 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "109.06468": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05405": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "153.06952": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.0696": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08519": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "195.08009": "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "25", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "collision_energy": "70eV", "peaks_json": [[77.03848, 637746.0], [78.04632, 54478.0], [89.03848, 232060.0], [90.04635, 66496.0], [91.05412, 1468510.0], [92.05748, 110229.0], [95.04905, 221257.0], [96.03372, 103955.0], [105.03339, 718545.0], [106.03673, 59021.0], [109.06468, 343607.0], [115.05405, 64684.0], [119.04899, 4571288.0], [120.05232, 387036.0], [152.06174, 206442.0], [153.06952, 120073.0], [164.06168, 48032.0], [165.0696, 296941.0], [166.07284, 70774.0], [167.08519, 101912.0], [181.06439, 2728311.0], [182.06775, 379502.0], [195.08009, 108307.0], [196.08788, 789222.0], [197.09122, 114580.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "78.91777": "Theoretical m/z 78.918337, Mass diff 0 (0 ppm), Formula Br", "116.93339": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "138.91742": "Theoretical m/z 138.918337, Mass diff 0 (0 ppm), Formula C5Br", "140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "158.9437": "Theoretical m/z 158.944552, Mass diff 0 (0 ppm), Formula C5H4BrO", "194.84375": "Theoretical m/z 194.844499, Mass diff 0 (0 ppm), Formula C3HBr2", "198.83971": "Theoretical m/z 198.839414, Mass diff -0.001 (0 ppm), Formula C2HBr2O", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "224.85535": "Theoretical m/z 224.855064, Mass diff -0.001 (0 ppm), Formula C4H3Br2O", "302.76596": "Theoretical m/z 302.765576, Mass diff -0.001 (0 ppm), Formula C4H2Br3O", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "85", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "collision_energy": "70eV", "peaks_json": [[72.08886, 13064.0], [74.01511, 9621.0], [77.03856, 32167.0], [78.91777, 16718.0], [79.05422, 58824.0], [80.91577, 27550.0], [81.06988, 13820.0], [82.07769, 37606.0], [83.08549, 15743.0], [86.10449, 13020.0], [90.01006, 34871.0], [91.05424, 86976.0], [92.06204, 56863.0], [93.0699, 267355.0], [94.04133, 31807.0], [95.08553, 36179.0], [96.09334, 15184.0], [97.10117, 15355.0], [107.0855, 90059.0], [108.09332, 12041.0], [109.10118, 20245.0], [110.10893, 12902.0], [111.11681, 14800.0], [115.92555, 13025.0], [116.04942, 16767.0], [116.93339, 18978.0], [117.06982, 16711.0], [117.92346, 10616.0], [118.06501, 26323.0], [118.9314, 17413.0], [119.08547, 15368.0], [121.1011, 12148.0], [122.10892, 58838.0], [125.13243, 20715.0], [128.06198, 9673.0], [130.06497, 10507.0], [132.09325, 8587.0], [138.91742, 11632.0], [139.92552, 14985.0], [140.93335, 235620.0], [141.93677, 35524.0], [142.93132, 228564.0], [143.08545, 6890.0], [143.93459, 18952.0], [144.09325, 7202.0], [149.04477, 10957.0], [154.07745, 7390.0], [157.93604, 20018.0], [158.9437, 14518.0], [159.93404, 21665.0], [160.9418, 15633.0], [169.10104, 19041.0], [169.93597, 46905.0], [171.93398, 52591.0], [184.12454, 11352.0], [185.13236, 11329.0], [194.84375, 9627.0], [196.84166, 17378.0], [198.83971, 9209.0], [209.01148, 10219.0], [209.13217, 7603.0], [219.85167, 29381.0], [220.85945, 73926.0], [221.84961, 51818.0], [222.85744, 116586.0], [223.84756, 31566.0], [224.85535, 58582.0], [225.04277, 9999.0], [247.84653, 53226.0], [248.85477, 21335.0], [249.84448, 114206.0], [250.85266, 42020.0], [251.84236, 70157.0], [252.8506, 23418.0], [253.8578, 6994.0], [300.768, 16119.0], [302.76596, 16880.0], [327.77258, 219979.0], [328.77554, 19358.0], [329.77054, 674159.0], [330.77386, 48668.0], [331.76843, 631579.0], [332.77176, 44568.0], [333.76639, 208218.0], [334.76987, 12847.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "inchi": "", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "90.03374": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "111.99465": "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "139.98952": "Theoretical m/z 139.989768, Mass diff 0 (1.77 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO-2H]+, Rule of HR False", "142.0052": "Theoretical m/z 142.005418, Mass diff 0 (1.53 ppm), SMILES *C=1C=C(C=C(Cl)C1*)[N+](*)=O, Annotation [C6H5ClNO]+, Rule of HR False", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "collision_energy": "70eV", "peaks_json": [[70.07762, 1519.0], [72.08874, 7534.0], [72.98383, 10397.0], [78.91771, 2501.0], [80.06195, 1467.0], [81.0698, 14405.0], [82.07758, 1590.0], [82.53455, 1148.0], [86.10443, 6354.0], [87.04401, 3042.0], [89.03846, 5235.0], [90.03374, 9092.0], [93.94112, 2747.0], [94.04125, 5645.0], [96.09324, 9043.0], [96.98386, 33627.0], [98.98094, 5844.0], [99.08028, 1767.0], [99.11669, 5294.0], [100.12, 1097.0], [106.07764, 3461.0], [108.09319, 1158.0], [110.10886, 6545.0], [111.99465, 2650.0], [113.13227, 9708.0], [118.07741, 2303.0], [121.10098, 1387.0], [122.1088, 1776.0], [123.11662, 1916.0], [123.9947, 58628.0], [125.00256, 5343.0], [125.99171, 21401.0], [127.05412, 1267.0], [127.148, 6527.0], [132.96051, 14383.0], [134.95746, 10229.0], [138.14004, 1057.0], [139.05399, 1565.0], [139.14784, 2972.0], [139.98952, 1611.0], [142.0052, 3255.0], [147.11653, 3342.0], [147.97133, 20218.0], [149.13222, 2859.0], [149.96834, 14443.0], [150.14003, 1526.0], [151.96526, 1042.0], [153.02039, 2533.0], [153.16336, 993.0], [156.09297, 5180.0], [159.11659, 3017.0], [159.97116, 21720.0], [160.12431, 1207.0], [161.96817, 11623.0], [163.14796, 922.0], [169.10082, 17437.0], [170.10443, 1813.0], [174.12767, 1171.0], [175.9661, 91344.0], [176.96936, 2540.0], [177.96314, 50607.0], [179.17888, 1005.0], [179.96002, 5775.0], [184.08792, 4477.0], [185.13203, 3893.0], [189.16328, 1707.0], [189.96899, 5264.0], [191.08481, 2848.0], [192.00021, 1659.0], [195.11664, 1056.0], [197.04445, 1488.0], [198.13983, 4526.0], [205.96413, 50645.0], [206.96736, 940.0], [207.96118, 32753.0], [208.0316, 2379.0], [209.13228, 1133.0], [209.95816, 1972.0], [210.01059, 3054.0], [211.06015, 4292.0], [217.19478, 1854.0], [229.19513, 1241.0], [231.21069, 1170.0], [232.21797, 4434.0], [266.99866, 4275.0], [285.00928, 5158.0], [325.98483, 988.0], [329.01407, 1954.0], [330.95914, 1905.0], [416.10773, 1365.0], [418.99442, 2957.0], [429.0878, 2453.0], [475.07263, 1159.0], [535.10876, 952.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06192": "Theoretical m/z 176.062048, Mass diff 0 (0.73 ppm), SMILES *C1=CC=CC2=C1C=CC=3C=CC=CC32, Annotation [C14H10-2H]+, Rule of HR False", "187.05421": "Theoretical m/z 187.054775, Mass diff 0 (0 ppm), Formula C15H7", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "collision_energy": "70eV", "peaks_json": [[81.52688, 156138.0], [82.53469, 149017.0], [87.02295, 80414.0], [93.52692, 194930.0], [94.53471, 563090.0], [95.03639, 154028.0], [96.03387, 133162.0], [108.03385, 81225.0], [115.05428, 76529.0], [139.0542, 113921.0], [150.04642, 119362.0], [151.05411, 64375.0], [152.062, 120785.0], [162.04634, 80253.0], [163.05417, 339482.0], [164.06197, 278118.0], [165.06982, 1216416.0], [166.07321, 178307.0], [176.06192, 211960.0], [187.05421, 331565.0], [188.06201, 276368.0], [189.06987, 2666388.0], [190.07762, 1522730.0], [191.0854, 5124996.0], [192.09314, 6308095.0], [193.09648, 951522.0], [194.09988, 73655.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "inchi": "", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "99.04417": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.99739": "Theoretical m/z 132, Mass diff 0.002 (0 ppm), Formula C11", "132.96074": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.98941": "Theoretical m/z 142.989429, Mass diff 0 (0.13 ppm), SMILES *OC1=CC=C(Cl)C=C1O, Annotation [C6H5ClO2-H]+, Rule of HR True", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "172.96693": "Theoretical m/z 172.969158, Mass diff 0.002 (0 ppm), Formula C5H8Cl3", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "192.98048": "Theoretical m/z 192.98231, Mass diff 0.001 (0 ppm), Formula C7H7Cl2O2", "200.97318": "Theoretical m/z 200.974332, Mass diff 0.001 (0 ppm), Formula C11H2ClO2", "217.00513": "Theoretical m/z 217.00509, Mass diff 0 (0.18 ppm), SMILES *C1=CC=C(OC2=CC=C(Cl)C=C2O)C(*)=C1, Annotation [C12H9ClO2-3H]+, Rule of HR True", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "93", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "collision_energy": "70eV", "peaks_json": [[73.04685, 16633.0], [74.01516, 13175.0], [75.02615, 14958.0], [76.03084, 2431.0], [77.03861, 3137.0], [79.0543, 13330.0], [79.92556, 1179.0], [80.91583, 4514.0], [81.06997, 2815.0], [81.92362, 2482.0], [83.08562, 8252.0], [85.99185, 17787.0], [87.04412, 13473.0], [89.03864, 4033.0], [92.05759, 4560.0], [93.94132, 1246.0], [97.9918, 1979.0], [99.04417, 4352.0], [101.05977, 6972.0], [108.98403, 12560.0], [109.1012, 3077.0], [113.98679, 17617.0], [114.99461, 28853.0], [115.05424, 2524.0], [115.9839, 2684.0], [116.06207, 2004.0], [116.99161, 10363.0], [117.06992, 1298.0], [118.07759, 1860.0], [119.08554, 1861.0], [121.06488, 2984.0], [129.06981, 1717.0], [131.0856, 1295.0], [131.99739, 2103.0], [132.96074, 5163.0], [133.10126, 1305.0], [136.0883, 1223.0], [141.0697, 2440.0], [142.98941, 9641.0], [143.1067, 7522.0], [145.96848, 47289.0], [147.06569, 2189.0], [147.96553, 37978.0], [148.96875, 1227.0], [149.96256, 6569.0], [152.06203, 2854.0], [155.04933, 13762.0], [157.12207, 2282.0], [161.96344, 3200.0], [162.02301, 8798.0], [163.9605, 3363.0], [165.06985, 2684.0], [169.03465, 2190.0], [171.95177, 1154.0], [172.96693, 2603.0], [173.94983, 2545.0], [178.07754, 1113.0], [181.06474, 2727.0], [183.08048, 3810.0], [184.0882, 1266.0], [185.15334, 1211.0], [189.01002, 12766.0], [192.98048, 1117.0], [193.04993, 1148.0], [195.9839, 1406.0], [196.97514, 1406.0], [197.13252, 1603.0], [200.97318, 1653.0], [208.03184, 1515.0], [211.06055, 4096.0], [217.00513, 6298.0], [218.01298, 76295.0], [219.01636, 12735.0], [220.01001, 31464.0], [221.0136, 5755.0], [239.09511, 4953.0], [241.09172, 1803.0], [241.21603, 1715.0], [251.97409, 17726.0], [252.98207, 27700.0], [253.97113, 13178.0], [254.97897, 19161.0], [255.2321, 7201.0], [265.01981, 1155.0], [266.99933, 2349.0], [283.0307, 3000.0], [287.00674, 2282.0], [287.95074, 105160.0], [288.95429, 9821.0], [289.94778, 99377.0], [290.95123, 15124.0], [291.94488, 25350.0], [400.98502, 2332.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03082": "Theoretical m/z 76.030753, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03864": "Theoretical m/z 77.038578, Mass diff 0 (0.81 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04651": "Theoretical m/z 78.046403, Mass diff 0 (1.37 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "91.04177": "Theoretical m/z 91.041647, Mass diff 0 (1.35 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-2H]+, Rule of HR False", "92.04958": "Theoretical m/z 92.049472, Mass diff 0 (1.17 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N-H]+, Rule of HR True", "93.05743": "Theoretical m/z 93.057297, Mass diff 0 (1.42 ppm), SMILES *N=C1C=CC=CC1(*)*, Annotation [C6H7N]+, Rule of HR False", "94.04144": "Theoretical m/z 94.041313, Mass diff 0 (1.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04927": "Theoretical m/z 95.049141, Mass diff 0 (1.36 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.07001": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05433": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04771": "Theoretical m/z 119.047799, Mass diff 0 (0.75 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3]+, Rule of HR False", "120.05561": "Theoretical m/z 120.055624, Mass diff 0 (0.12 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "128.0621": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06523": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "155.06044": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "166.06523": "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08086": "Theoretical m/z 180.08078, Mass diff 0 (0.44 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "182.0601": "Theoretical m/z 182.060589, Mass diff 0 (0 ppm), Formula C12H8NO", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "collision_energy": "70eV", "peaks_json": [[76.03082, 15009.0], [77.03864, 33079.0], [78.04651, 48189.0], [91.04177, 73799.0], [92.04958, 85947.0], [93.05743, 117864.0], [94.04144, 13541.0], [95.04927, 12490.0], [105.07001, 20705.0], [115.05433, 23509.0], [119.04771, 15500.0], [120.05561, 29154.0], [128.0621, 18543.0], [130.06523, 11866.0], [141.06995, 20135.0], [154.06519, 142192.0], [155.06044, 34708.0], [166.06523, 15144.0], [167.07303, 129768.0], [168.08078, 249176.0], [169.08423, 47360.0], [180.08086, 15626.0], [182.0601, 28026.0], [196.07574, 145844.0], [197.07906, 23997.0], [224.08197, 120301.0], [225.0898, 1182014.0], [226.04201, 13272.0], [226.09306, 178902.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04649": "Theoretical m/z 78.046403, Mass diff 0 (1.12 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06997": "Theoretical m/z 81.069878, Mass diff 0 (1.14 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085527, Mass diff 0 (0.4 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "89.03864": "Theoretical m/z 89.038575, Mass diff 0 (0.72 ppm), SMILES *C1=CC=C(C=C1)C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "92.06214": "Theoretical m/z 92.062052, Mass diff 0 (0.96 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04143": "Theoretical m/z 94.041313, Mass diff 0 (1.24 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04648": "Theoretical m/z 102.046401, Mass diff 0 (0.78 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-2H]+, Rule of HR False", "103.05432": "Theoretical m/z 103.054226, Mass diff 0 (0.92 ppm), SMILES *C(*)=CC1=CC=C(*)C=C1, Annotation [C8H8-H]+, Rule of HR True", "104.06216": "Theoretical m/z 104.062048, Mass diff 0 (1.07 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "107.08559": "Theoretical m/z 107.085524, Mass diff 0 (0.62 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10+H]+, Rule of HR True", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10125": "Theoretical m/z 109.101175, Mass diff 0 (0.69 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "113.0387": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "120.05718": "Theoretical m/z 120.056963, Mass diff 0 (1.81 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-6H]+, Rule of HR False", "121.10126": "Theoretical m/z 121.10118, Mass diff 0 (0.66 ppm), SMILES *C(*)(*)C1CCC(*)(C)C1(C)C, Annotation [C9H18-5H]+, Rule of HR True", "122.07273": "Theoretical m/z 122.072613, Mass diff 0 (0.96 ppm), SMILES *C(=O)C1(*)CCC(*)C1(C)C, Annotation [C8H14O-4H]+, Rule of HR False", "127.05426": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056962, Mass diff 0 (0.9 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O]+, Rule of HR False", "133.06486": "Theoretical m/z 133.064787, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C=C(*)C(*)=O, Annotation [C9H8O+H]+, Rule of HR True", "134.10901": "Theoretical m/z 134.109005, Mass diff 0 (0.04 ppm), SMILES *C=C(*)C1CCC(*)(C)C1(C)C, Annotation [C10H18-4H]+, Rule of HR False", "139.05428": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "146.07269": "Theoretical m/z 146.072617, Mass diff 0 (0.5 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O]+, Rule of HR False", "147.08049": "Theoretical m/z 147.080442, Mass diff 0 (0.32 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O+H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "159.0805": "Theoretical m/z 159.08099, Mass diff 0 (0 ppm), Formula C11H11O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07779": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.0648": "Theoretical m/z 169.06534, Mass diff 0 (0 ppm), Formula C12H9O", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08548": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "185.1326": "Theoretical m/z 185.133026, Mass diff 0 (0 ppm), Formula C14H17", "189.06982": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.08557": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10118": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "195.11682": "Theoretical m/z 195.116826, Mass diff 0 (0.03 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-7H]+, Rule of HR True", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "199.14818": "Theoretical m/z 199.148126, Mass diff 0 (0.27 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(*)C(C)(C)C(*)(*)C, Annotation [C15H22-3H]+, Rule of HR True", "209.13272": "Theoretical m/z 209.132476, Mass diff 0 (1.17 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C2CCC(*)(*)C2(C)C, Annotation [C16H22-5H]+, Rule of HR True", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "213.12762": "Theoretical m/z 213.127399, Mass diff 0 (1.04 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-H]+, Rule of HR True", "221.13269": "Theoretical m/z 221.133026, Mass diff 0 (0 ppm), Formula C17H17", "223.14825": "Theoretical m/z 223.148676, Mass diff 0 (0 ppm), Formula C17H19", "225.12749": "Theoretical m/z 225.127399, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1)C=C2C(=O)C3(*)CCC2C3(C)C, Annotation [C16H18O-H]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "253.15889": "Theoretical m/z 253.158685, Mass diff 0 (0.81 ppm), SMILES *C(=CC1=CC=C(C=C1)C)C(=O)[C](C)CC[CH]C(*)(C)C, Annotation [C18H24O-3H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "collision_energy": "70eV", "peaks_json": [[75.02613, 11373.0], [76.03079, 16087.0], [77.03863, 54017.0], [78.04649, 22865.0], [79.0543, 64085.0], [81.06997, 15148.0], [83.08556, 10080.0], [89.03864, 49966.0], [90.04641, 5802.0], [91.05433, 135182.0], [92.06214, 34007.0], [93.07002, 73428.0], [94.04143, 43089.0], [95.08562, 72691.0], [96.03384, 16227.0], [96.08894, 7883.0], [102.04648, 27576.0], [103.05432, 26634.0], [104.06216, 11120.0], [105.06999, 206161.0], [106.0778, 88693.0], [107.08559, 39853.0], [108.09341, 58614.0], [109.10125, 15300.0], [113.0387, 5968.0], [115.05432, 287582.0], [116.06212, 69272.0], [117.06991, 52335.0], [118.07776, 9759.0], [119.08562, 69386.0], [120.05718, 23857.0], [121.10126, 40877.0], [122.07273, 5077.0], [126.04635, 19433.0], [127.05426, 30656.0], [128.06213, 502466.0], [129.06993, 198636.0], [130.07784, 47603.0], [131.0856, 40646.0], [132.05708, 37991.0], [133.06486, 50197.0], [134.10901, 8960.0], [139.05428, 29530.0], [141.06995, 243143.0], [142.07779, 102914.0], [143.0856, 240917.0], [144.08899, 53147.0], [145.06488, 74720.0], [146.07269, 18668.0], [147.08049, 30500.0], [148.0883, 71357.0], [149.04494, 16092.0], [149.09615, 120414.0], [150.09953, 11086.0], [151.02422, 10148.0], [152.06206, 75947.0], [153.0699, 115826.0], [154.07773, 82011.0], [155.08554, 474694.0], [156.08894, 98898.0], [157.06482, 212754.0], [158.06822, 26747.0], [159.0805, 8626.0], [162.10411, 13263.0], [164.062, 5303.0], [165.06993, 118712.0], [166.07779, 45833.0], [167.08554, 68308.0], [168.09334, 86395.0], [169.0648, 22206.0], [169.10121, 380428.0], [170.10907, 197125.0], [171.08046, 178555.0], [172.0883, 99010.0], [173.09174, 10575.0], [178.0778, 33904.0], [179.08548, 42346.0], [180.09348, 19040.0], [181.10112, 78620.0], [182.1091, 30888.0], [183.11685, 283506.0], [184.12019, 76726.0], [185.1326, 37217.0], [189.06982, 6271.0], [191.08557, 7847.0], [192.09325, 5846.0], [193.10118, 21978.0], [194.10936, 8930.0], [195.11682, 34130.0], [196.12472, 63633.0], [197.09608, 82573.0], [198.14032, 69150.0], [199.14818, 17324.0], [206.10913, 15647.0], [207.03249, 10277.0], [207.1022, 6200.0], [209.13272, 15858.0], [210.10408, 7057.0], [211.06059, 5893.0], [211.11182, 74789.0], [211.14821, 281095.0], [212.11972, 86130.0], [213.12762, 11781.0], [221.13269, 47438.0], [222.13603, 6735.0], [223.14825, 30175.0], [224.11958, 5039.0], [225.043, 13026.0], [225.12749, 32823.0], [226.17166, 102893.0], [227.02219, 7074.0], [227.17506, 15899.0], [236.15613, 10882.0], [239.14314, 254460.0], [240.14645, 47499.0], [253.15889, 13939.0], [254.16666, 369947.0], [255.16995, 72293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01825": "Theoretical m/z 76.018724, Mass diff 0 (0 ppm), Formula C5H2N", "77.03862": "Theoretical m/z 77.038575, Mass diff 0 (0.58 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-3H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054226, Mass diff 0 (0.94 ppm), SMILES *C=1C=CC(*)(*)C(*)(*)C1, Annotation [C6H8-H]+, Rule of HR True", "90.03394": "Theoretical m/z 90.033822, Mass diff 0 (1.31 ppm), SMILES *N=C1C=CC(*)=CC1(*)*, Annotation [C6H7N-3H]+, Rule of HR True", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06995": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06215": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.0699": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "126.01059": "Theoretical m/z 126.010502, Mass diff 0 (0.7 ppm), SMILES *N=C1C=CC(Cl)=CC1(*)*, Annotation [C6H6ClN-H]+, Rule of HR True", "128.06212": "Theoretical m/z 128.062044, Mass diff 0 (0.59 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06993": "Theoretical m/z 129.069869, Mass diff 0 (0.47 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "130.06517": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.08569": "Theoretical m/z 131.085519, Mass diff 0 (1.3 ppm), SMILES *C=1C=C(C=C(*)C1*)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "133.0649": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "145.06482": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "147.08044": "Theoretical m/z 147.080438, Mass diff 0 (0.01 ppm), SMILES *C=1C=C(C=C(*)C1O)C(C)(C)C, Annotation [C10H14O-3H]+, Rule of HR True", "154.0166": "Theoretical m/z 154.016645, Mass diff 0 (0.29 ppm), SMILES *N1N=C2C=CC(Cl)=CC2=N1, Annotation [C6H4ClN3+H]+, Rule of HR True", "258.04285": "Theoretical m/z 258.043415, Mass diff 0 (0 ppm), Formula C13H9ClN3O", "286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "300.06085": "Theoretical m/z 300.058002, Mass diff -0.003 (0 ppm), Formula C20H11ClN", "314.1055": "Theoretical m/z 314.106015, Mass diff 0 (0 ppm), Formula C17H17ClN3O", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "collision_energy": "70eV", "peaks_json": [[76.01825, 16597.0], [77.03862, 17372.0], [79.0543, 17890.0], [90.03394, 25865.0], [91.05431, 60624.0], [98.99956, 13350.0], [103.0543, 27770.0], [105.06995, 63689.0], [115.05428, 39840.0], [116.06215, 16063.0], [117.0699, 22306.0], [119.08559, 15347.0], [126.01059, 26033.0], [128.06212, 21367.0], [129.06993, 22296.0], [130.06517, 15165.0], [131.08569, 22988.0], [133.0649, 60858.0], [144.53047, 18455.0], [145.06482, 14388.0], [147.08044, 15003.0], [149.54082, 21034.0], [154.0166, 16004.0], [258.04285, 30544.0], [260.04019, 12594.0], [286.07428, 192635.0], [287.07794, 31549.0], [288.07138, 62836.0], [300.06085, 13024.0], [307.168, 13054.0], [314.1055, 38367.0], [316.10306, 13733.0], [342.13669, 1229530.0], [343.14023, 245419.0], [344.13367, 393264.0], [345.13727, 77896.0], [357.16022, 196321.0], [358.16394, 41554.0], [359.15714, 62894.0], [360.16037, 13107.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05432": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "103.05431": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06998": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "120.05559": "Theoretical m/z 120.055624, Mass diff 0 (0.28 ppm), SMILES *N1N=C2C=CC=CC2=N1, Annotation [C6H5N3+H]+, Rule of HR True", "133.06488": "Theoretical m/z 133.064798, Mass diff 0 (0.62 ppm), SMILES *C1=CC(=CC=C1O)C(*)(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "224.08188": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True", "323.19928": "Theoretical m/z 323.199219, Mass diff 0 (0.19 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C(C)(C)CC(C)(C)C, Annotation [C20H25N3O]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "collision_energy": "70eV", "peaks_json": [[77.03863, 18782.0], [78.04645, 13174.0], [79.05428, 27769.0], [91.05432, 29870.0], [103.05431, 19258.0], [105.06998, 75131.0], [120.05559, 15106.0], [133.06488, 100462.0], [167.05553, 15075.0], [180.08072, 11571.0], [224.08188, 61851.0], [251.10548, 17409.0], [252.11322, 1118239.0], [253.11659, 186776.0], [254.11986, 13450.0], [323.19928, 15937.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.0072": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98404": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "109.00731": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "111.02292": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "120.98405": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "135.02278": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "168.98372": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "204.96072": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "244.93149": "Theoretical m/z 244.932773, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "collision_energy": "70eV", "peaks_json": [[71.98778, 6354.0], [73.04684, 6567.0], [85.0072, 3732.0], [85.06484, 4142.0], [86.0151, 8197.0], [94.04139, 4548.0], [96.98404, 3548.0], [98.01514, 5514.0], [109.00731, 5181.0], [110.01517, 10468.0], [111.02292, 4622.0], [120.46843, 15384.0], [120.98405, 7733.0], [121.46689, 14033.0], [122.46525, 3680.0], [134.01515, 8360.0], [135.02278, 9110.0], [136.03082, 3552.0], [149.04483, 4254.0], [151.02409, 4221.0], [151.9502, 9670.0], [152.94872, 11888.0], [153.06978, 4280.0], [153.94743, 6322.0], [168.98372, 5545.0], [170.99954, 66643.0], [172.00293, 7376.0], [172.9966, 21538.0], [204.96072, 15944.0], [205.96837, 22104.0], [206.95769, 12364.0], [207.96562, 14000.0], [225.04291, 4937.0], [229.00153, 5594.0], [233.96333, 7487.0], [240.93722, 99399.0], [241.94058, 9630.0], [242.93437, 94620.0], [243.93771, 11897.0], [244.93149, 28975.0], [268.97846, 5468.0], [269.94031, 6425.0], [270.92926, 4632.0], [271.93719, 6699.0], [303.90103, 260618.0], [304.90427, 34421.0], [305.8981, 334570.0], [306.90143, 42077.0], [307.89508, 156830.0], [308.89838, 20926.0], [309.89236, 33012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "109.00734": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.00729": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "132.98401": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94492": "Theoretical m/z 142.944986, Mass diff 0 (0.46 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "180.98383": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96042": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96072": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.8985": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "collision_energy": "70eV", "peaks_json": [[73.0468, 20803.0], [74.01508, 8349.0], [75.0261, 6456.0], [77.03856, 6348.0], [78.9178, 8668.0], [79.05423, 6471.0], [80.91576, 7084.0], [83.08552, 6651.0], [85.00726, 13657.0], [89.98778, 8828.0], [90.49174, 8445.0], [91.05425, 5979.0], [98.01511, 16245.0], [107.97599, 18060.0], [108.48001, 22263.0], [108.97455, 8441.0], [109.00734, 24394.0], [109.47858, 6054.0], [109.97312, 10266.0], [117.93704, 8905.0], [119.93414, 8180.0], [119.97614, 9775.0], [121.00729, 8239.0], [122.01498, 19565.0], [125.46046, 6226.0], [125.96446, 65419.0], [126.96298, 69545.0], [127.4647, 12707.0], [127.96149, 20839.0], [131.97606, 12389.0], [132.98401, 14981.0], [133.97318, 9984.0], [141.9371, 13479.0], [142.94492, 23957.0], [143.94344, 51923.0], [143.97601, 17709.0], [144.94188, 18971.0], [146.01502, 43687.0], [147.06561, 18438.0], [149.0448, 9154.0], [160.93324, 77641.0], [161.93175, 136228.0], [162.43349, 19574.0], [162.93025, 70496.0], [163.92877, 28645.0], [165.9371, 9878.0], [167.97618, 6187.0], [178.41757, 9843.0], [178.91219, 16019.0], [179.41629, 13981.0], [179.91077, 10258.0], [179.9761, 17189.0], [180.41475, 7403.0], [180.98383, 8678.0], [181.99159, 47999.0], [182.99489, 12459.0], [183.98874, 20397.0], [195.90208, 11277.0], [196.90062, 26997.0], [197.89903, 26065.0], [198.89761, 15484.0], [204.96042, 6498.0], [209.01154, 10182.0], [215.95276, 26088.0], [216.96072, 27709.0], [217.94971, 25120.0], [218.95767, 19208.0], [225.91385, 6540.0], [227.02205, 8703.0], [227.91083, 12860.0], [234.97096, 12098.0], [251.92938, 204565.0], [252.93257, 7752.0], [253.92644, 231729.0], [254.92966, 24022.0], [255.92352, 75780.0], [256.92679, 5940.0], [257.92053, 7713.0], [281.05112, 6353.0], [285.8905, 22202.0], [286.8985, 44814.0], [287.88754, 7511.0], [288.89548, 53191.0], [289.90372, 24319.0], [290.89264, 32911.0], [299.06155, 6560.0], [321.86697, 285142.0], [322.86963, 16682.0], [323.86395, 579819.0], [324.8671, 53344.0], [325.86102, 360307.0], [326.86414, 19326.0], [327.85797, 112298.0], [329.85501, 12438.0], [356.83582, 130115.0], [358.83295, 275554.0], [359.83771, 21116.0], [360.82993, 219693.0], [361.83466, 25148.0], [362.827, 59229.0], [363.83261, 11157.0], [364.8241, 21953.0], [391.80484, 177578.0], [393.80176, 427647.0], [395.7988, 442617.0], [396.80209, 29585.0], [397.79581, 231105.0], [398.79929, 11337.0], [399.79297, 69810.0], [400.79651, 9674.0], [401.78986, 12786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98406": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98406": "Theoretical m/z 108.983957, Mass diff 0 (0.95 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02292": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03861": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "146.9996": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "149.03857": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C=1C=CC(=CC1)C=2C(*)=CC=CC2Cl, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "54", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "collision_energy": "70eV", "peaks_json": [[74.01512, 240983.0], [75.02299, 532192.0], [85.00729, 105208.0], [86.0151, 142091.0], [87.02296, 83191.0], [92.00349, 158171.0], [93.01135, 379941.0], [93.06997, 180309.0], [94.0414, 118311.0], [94.07775, 93957.0], [95.08559, 93738.0], [96.98406, 104630.0], [98.01518, 342912.0], [99.02296, 214294.0], [106.51048, 93264.0], [108.98406, 102754.0], [109.99184, 497696.0], [110.99033, 374867.0], [122.01512, 175750.0], [123.02292, 213084.0], [124.03085, 89742.0], [125.03861, 90553.0], [146.9996, 103798.0], [147.06561, 109760.0], [149.03857, 291605.0], [150.04637, 1766477.0], [151.05412, 864407.0], [152.05749, 89527.0], [160.00737, 118048.0], [169.06474, 263277.0], [178.96474, 89327.0], [179.06033, 177086.0], [184.00746, 145972.0], [185.01515, 158052.0], [186.02303, 6019998.0], [187.02635, 805398.0], [188.02004, 1977181.0], [189.02336, 254876.0], [203.02576, 83349.0], [213.0213, 120860.0], [219.98413, 495442.0], [220.99202, 785101.0], [221.98114, 413820.0], [222.98906, 521690.0], [223.99228, 107598.0], [224.98604, 88073.0], [239.00105, 101582.0], [255.96082, 7689247.0], [256.9642, 1088212.0], [257.95782, 7290703.0], [258.96121, 963191.0], [259.9549, 2322418.0], [260.95825, 291612.0], [261.95203, 252452.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"85.00732": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "94.96837": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "109.00726": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.9994": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "133.00742": "Theoretical m/z 133.007825, Mass diff 0 (0 ppm), Formula C11H", "142.94501": "Theoretical m/z 142.944986, Mass diff 0 (0.17 ppm), SMILES *C1=C(*)C(Cl)=CC=C1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00723": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "180.98384": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "212.88263": "Theoretical m/z 212.882694, Mass diff 0 (0.3 ppm), SMILES *C=1C(*)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "214.94499": "Theoretical m/z 214.94553, Mass diff 0 (0 ppm), Formula C12HCl2", "250.92181": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "320.8591": "Theoretical m/z 320.859913, Mass diff 0 (0 ppm), Formula C12H2Cl5", "390.79776": "Theoretical m/z 390.797077, Mass diff 0.001 (1.75 ppm), SMILES *C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C=2C(Cl)=CC=C(Cl)C2Cl, Annotation [C12H3Cl7-H]+, Rule of HR True", "425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "189", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "collision_energy": "70eV", "peaks_json": [[79.05426, 27586.0], [80.06208, 19331.0], [83.08553, 27022.0], [83.97617, 29864.0], [85.00732, 30225.0], [85.10123, 18890.0], [89.98786, 69114.0], [90.49177, 28120.0], [94.96837, 19182.0], [103.05421, 22009.0], [107.47224, 64716.0], [107.97614, 107505.0], [108.47074, 40743.0], [109.00726, 70894.0], [109.10123, 68684.0], [109.97316, 30321.0], [110.10456, 21068.0], [119.9994, 50497.0], [122.01518, 26284.0], [124.95669, 18175.0], [126.45906, 53027.0], [131.97617, 46700.0], [133.00742, 21176.0], [133.97333, 22666.0], [139.14807, 18794.0], [141.06984, 81948.0], [142.0777, 76202.0], [142.44109, 34112.0], [142.94501, 163849.0], [143.08551, 38967.0], [143.43953, 51866.0], [143.94353, 340929.0], [143.97614, 72716.0], [144.44514, 46383.0], [144.94211, 144260.0], [145.00723, 23088.0], [145.9406, 28796.0], [146.015, 76949.0], [152.06201, 48449.0], [153.06979, 136820.0], [154.07768, 69625.0], [155.08545, 297950.0], [155.97609, 71136.0], [156.09331, 114348.0], [157.97299, 19890.0], [159.92555, 45353.0], [160.92375, 75938.0], [161.13242, 69707.0], [161.92256, 41453.0], [163.14806, 73260.0], [165.06982, 202704.0], [166.07768, 42634.0], [167.08545, 180807.0], [168.09332, 101610.0], [169.10109, 694668.0], [170.10445, 142134.0], [171.11673, 137438.0], [172.12012, 37279.0], [175.14801, 19825.0], [176.1559, 41599.0], [177.16371, 40634.0], [177.91374, 268655.0], [178.4154, 33808.0], [178.91226, 133436.0], [179.08537, 136058.0], [179.41383, 55105.0], [179.9108, 389281.0], [179.97592, 55102.0], [180.09329, 54353.0], [180.41243, 54955.0], [180.9093, 118996.0], [180.98384, 56713.0], [181.10103, 173318.0], [181.90784, 46311.0], [181.97322, 32086.0], [182.10889, 26317.0], [183.11674, 509802.0], [184.12009, 112250.0], [185.13236, 114292.0], [186.13968, 44449.0], [190.07767, 38556.0], [190.1676, 838155.0], [191.08545, 36612.0], [191.93405, 26531.0], [192.09316, 50704.0], [193.10114, 94748.0], [194.10898, 45548.0], [195.11673, 140457.0], [196.12471, 36203.0], [197.13242, 189802.0], [198.14021, 94421.0], [199.14803, 309461.0], [200.15596, 67829.0], [201.9135, 18047.0], [202.07768, 40823.0], [204.0936, 23267.0], [204.18263, 31164.0], [205.10114, 38498.0], [206.10875, 19955.0], [207.03236, 17913.0], [207.11673, 43039.0], [208.12474, 18393.0], [209.13246, 129910.0], [210.14047, 54762.0], [211.14809, 58460.0], [212.15631, 77031.0], [212.88263, 59616.0], [213.16371, 56287.0], [213.88113, 124056.0], [214.87974, 172048.0], [214.94499, 34308.0], [215.87808, 71574.0], [215.9529, 59279.0], [216.87677, 68912.0], [216.9563, 36497.0], [217.94988, 58482.0], [219.11687, 23550.0], [223.14807, 57316.0], [225.16374, 380851.0], [225.91385, 40933.0], [226.16644, 257027.0], [227.91077, 28757.0], [237.16376, 64700.0], [238.87959, 33329.0], [239.17947, 65950.0], [242.19777, 29644.0], [246.23451, 71985.0], [247.23737, 18423.0], [249.91377, 86295.0], [250.92181, 121754.0], [251.91103, 49901.0], [253.19513, 55496.0], [254.19795, 42747.0], [254.91574, 34386.0], [268.93234, 20059.0], [269.22073, 162034.0], [273.84891, 33886.0], [279.21063, 17843.0], [281.22656, 199358.0], [285.89044, 327277.0], [286.89383, 91979.0], [287.88751, 446306.0], [288.89069, 98325.0], [289.88458, 218972.0], [290.88803, 46692.0], [291.88196, 88833.0], [297.84799, 24849.0], [307.24197, 18507.0], [309.2576, 426501.0], [310.26044, 145286.0], [319.85141, 36596.0], [320.8591, 114896.0], [321.8486, 71800.0], [322.85638, 22803.0], [323.86307, 65387.0], [324.85339, 105331.0], [326.85062, 40742.0], [335.27301, 18607.0], [337.289, 201784.0], [349.28839, 22541.0], [355.82809, 488848.0], [356.83151, 100301.0], [357.82507, 883249.0], [358.8284, 162227.0], [359.82217, 650631.0], [360.82538, 156822.0], [361.81924, 183510.0], [362.82257, 55454.0], [363.81616, 99003.0], [365.3201, 290424.0], [390.79776, 88649.0], [392.79419, 133375.0], [393.80002, 18889.0], [394.79114, 104713.0], [395.79706, 44485.0], [396.7883, 92216.0], [398.78491, 32389.0], [410.39124, 19141.0], [425.76611, 184224.0], [426.76935, 75381.0], [427.76276, 1402259.0], [428.76608, 195587.0], [429.75974, 1711690.0], [430.763, 57542.0], [431.75684, 1092960.0], [432.76032, 145693.0], [433.7536, 243125.0], [434.75699, 52471.0], [435.75064, 35264.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "inchi": "", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "num_peaks": "86", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "collision_energy": "70eV", "peaks_json": [[94.96834, 231901.0], [95.96679, 126761.0], [105.93711, 88933.0], [112.45268, 97699.0], [113.45122, 98670.0], [116.90597, 399267.0], [117.93709, 138020.0], [118.90304, 580398.0], [118.9683, 136787.0], [119.93417, 90483.0], [119.99946, 233471.0], [120.90007, 142332.0], [129.93716, 356842.0], [130.93568, 199256.0], [131.93417, 280617.0], [140.90594, 594941.0], [141.93713, 197128.0], [142.903, 667466.0], [143.93416, 130109.0], [144.90006, 189489.0], [148.42004, 95552.0], [153.93707, 143383.0], [154.90294, 69390.0], [155.93411, 101282.0], [164.90588, 445254.0], [165.90451, 473129.0], [166.90294, 536820.0], [167.93407, 228847.0], [168.89995, 111627.0], [189.937, 273924.0], [190.90289, 100238.0], [191.93407, 207119.0], [200.88251, 362528.0], [201.87181, 178565.0], [202.87959, 338494.0], [204.87663, 103317.0], [224.90591, 108962.0], [226.90298, 92047.0], [234.84367, 2962400.0], [235.84578, 277015.0], [236.84068, 4542710.0], [237.84392, 421664.0], [238.83771, 3008444.0], [239.83984, 258351.0], [240.83473, 892376.0], [241.83685, 72354.0], [242.8318, 147848.0], [259.87488, 300924.0], [260.84091, 91831.0], [261.87189, 402656.0], [262.83816, 73682.0], [263.86905, 199623.0], [269.81265, 3570182.0], [270.81592, 217905.0], [271.80963, 6830630.0], [272.81296, 429664.0], [273.80661, 5130262.0], [274.80994, 336036.0], [275.80356, 2275102.0], [276.80682, 131951.0], [277.80063, 467431.0], [282.8436, 93393.0], [284.84073, 154617.0], [286.83789, 109277.0], [297.8486, 86899.0], [305.81241, 95847.0], [307.80951, 189381.0], [309.80652, 126769.0], [329.81238, 420944.0], [331.80939, 882280.0], [332.81229, 84265.0], [333.80643, 707434.0], [335.8035, 295819.0], [337.80054, 70572.0], [352.78116, 122592.0], [354.77832, 285214.0], [356.77527, 218370.0], [358.77249, 131841.0], [366.77832, 115510.0], [367.78613, 103137.0], [368.77554, 118290.0], [369.78293, 97713.0], [399.75009, 121119.0], [401.74728, 326085.0], [403.74429, 358929.0], [405.7413, 227519.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98396": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04642": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99955": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96062": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96062": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93721": "Theoretical m/z 156.937311, Mass diff 0 (0.64 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "168.93727": "Theoretical m/z 168.937858, Mass diff 0 (0 ppm), Formula C5H4Cl3", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "69", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "collision_energy": "70eV", "peaks_json": [[72.98396, 384169.0], [74.01509, 267435.0], [75.02296, 588821.0], [77.03858, 395642.0], [78.04642, 95462.0], [82.94498, 989318.0], [83.9761, 96051.0], [84.98396, 1295101.0], [85.97314, 88069.0], [86.98103, 359906.0], [86.99962, 832796.0], [88.99665, 169236.0], [95.9528, 306359.0], [97.94987, 198817.0], [98.9996, 303620.0], [100.99669, 93585.0], [108.96066, 2580232.0], [109.96398, 100678.0], [110.95768, 2025179.0], [110.99955, 261929.0], [112.00742, 248136.0], [112.9547, 428432.0], [112.99661, 137486.0], [120.96062, 684336.0], [121.96844, 259760.0], [122.95764, 421029.0], [123.96552, 163100.0], [126.99449, 126847.0], [128.00233, 110454.0], [129.0101, 226107.0], [132.96062, 381347.0], [133.96843, 107178.0], [134.95766, 307984.0], [136.97328, 85105.0], [139.00572, 349256.0], [141.00276, 117920.0], [142.92163, 294579.0], [144.91866, 404889.0], [145.96838, 1290939.0], [146.9157, 151827.0], [146.9762, 855403.0], [147.96541, 823903.0], [148.97325, 489367.0], [149.96242, 142266.0], [155.92937, 224069.0], [156.93721, 137466.0], [157.92648, 228874.0], [158.9343, 82047.0], [162.97112, 98488.0], [168.93727, 125504.0], [170.93431, 86533.0], [172.96669, 930803.0], [174.96376, 551988.0], [176.96089, 93954.0], [179.92955, 86736.0], [180.93718, 8005130.0], [181.94054, 631383.0], [182.93419, 7765628.0], [183.93758, 506364.0], [184.93121, 2517101.0], [185.93463, 164683.0], [186.92825, 261587.0], [216.91392, 3001600.0], [217.91725, 269600.0], [218.91092, 3878263.0], [219.91429, 286021.0], [220.90796, 1933846.0], [221.91126, 132336.0], [222.90498, 416786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98394": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03855": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.0464": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94496": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99959": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96058": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96059": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.9216": "Theoretical m/z 142.921655, Mass diff 0 (0.38 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.97614": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "62", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "collision_energy": "70eV", "peaks_json": [[72.98394, 420973.0], [74.01508, 344355.0], [75.02293, 843391.0], [77.03855, 535540.0], [78.0464, 134448.0], [82.94496, 1033768.0], [84.98394, 1498352.0], [86.981, 417274.0], [86.9996, 897496.0], [88.99664, 136765.0], [91.05422, 141238.0], [93.0335, 138418.0], [95.95278, 331149.0], [97.94984, 194848.0], [98.99959, 284293.0], [108.96063, 2122936.0], [110.95766, 1887936.0], [110.99952, 418339.0], [112.0074, 320416.0], [112.95468, 384484.0], [120.96058, 866780.0], [121.96836, 235192.0], [122.95761, 529711.0], [126.99446, 199962.0], [128.00227, 215272.0], [129.0101, 309819.0], [132.96059, 347078.0], [133.96838, 129866.0], [134.95761, 296741.0], [139.00569, 506250.0], [141.00273, 159056.0], [142.9216, 246338.0], [144.91866, 470445.0], [145.96834, 1843600.0], [146.95738, 229861.0], [146.97614, 965175.0], [147.96538, 1286384.0], [148.97322, 400014.0], [149.96245, 225706.0], [155.92934, 537858.0], [157.92641, 531812.0], [159.92339, 157520.0], [162.97104, 179670.0], [172.96664, 1385287.0], [174.9637, 858189.0], [176.96086, 131355.0], [179.92934, 137941.0], [180.93713, 12834147.0], [181.94046, 970679.0], [182.93413, 12281422.0], [183.93747, 776387.0], [184.93117, 3885810.0], [185.93452, 272499.0], [186.92819, 359296.0], [215.90608, 134866.0], [216.91385, 3267066.0], [217.90314, 424734.0], [218.91086, 4126228.0], [219.91422, 304314.0], [220.9079, 2064129.0], [221.91126, 140613.0], [222.90491, 459059.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02291": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99956": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "108.98389": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "110.99954": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96057": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96039": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93715": "Theoretical m/z 156.937311, Mass diff 0 (1.02 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "67", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "collision_energy": "70eV", "peaks_json": [[72.98392, 346306.0], [74.01507, 283863.0], [75.02291, 827252.0], [77.03854, 521830.0], [78.04638, 120533.0], [82.94495, 880903.0], [84.98393, 1283124.0], [86.981, 343059.0], [86.9996, 769428.0], [88.99662, 143638.0], [93.03351, 162118.0], [95.04912, 101671.0], [95.95278, 318129.0], [97.94984, 188959.0], [98.99956, 272628.0], [108.96062, 2063400.0], [108.98389, 202040.0], [110.95764, 1817828.0], [110.99954, 428181.0], [112.00736, 345511.0], [112.95464, 433826.0], [112.99654, 200756.0], [120.96057, 767340.0], [121.96833, 230116.0], [122.9576, 476719.0], [123.96544, 138736.0], [126.99448, 167405.0], [128.00226, 153590.0], [129.01007, 358017.0], [132.96057, 325862.0], [133.96841, 103966.0], [134.95764, 253360.0], [139.00568, 578669.0], [141.0027, 190310.0], [142.92157, 253005.0], [144.91862, 383260.0], [144.96039, 150685.0], [145.96832, 1566089.0], [146.95738, 176457.0], [146.97615, 1077879.0], [147.96536, 1044378.0], [148.97318, 611728.0], [149.96242, 189060.0], [155.92929, 436670.0], [156.93715, 136258.0], [157.92636, 445280.0], [158.9342, 106663.0], [159.9234, 123390.0], [162.97105, 132617.0], [172.96664, 1083530.0], [174.9637, 670213.0], [179.92938, 105015.0], [180.93712, 10068607.0], [181.94046, 798400.0], [182.93411, 9692896.0], [183.93745, 680038.0], [184.93114, 3163616.0], [185.93451, 205882.0], [186.92819, 316104.0], [215.90605, 329321.0], [216.91383, 2616866.0], [217.90306, 588985.0], [218.91086, 3429776.0], [219.91414, 418581.0], [220.9079, 1628241.0], [221.91106, 141636.0], [222.90492, 363600.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98393": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01506": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94495": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.9996": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99952": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96056": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.96057": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92157": "Theoretical m/z 142.921655, Mass diff 0 (0.59 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "146.9761": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "156.93709": "Theoretical m/z 156.937311, Mass diff 0 (1.41 ppm), SMILES *C(*)C(Cl)C(Cl)C(*)Cl, Annotation [C4H7Cl3-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "collision_energy": "70eV", "peaks_json": [[72.98393, 278143.0], [74.01506, 214194.0], [75.02293, 518013.0], [77.03854, 288799.0], [82.94495, 712050.0], [83.9761, 81808.0], [84.98393, 1053785.0], [86.98099, 275758.0], [86.9996, 633753.0], [88.9966, 125559.0], [95.95277, 237072.0], [97.94983, 124336.0], [98.99955, 187424.0], [108.96062, 1616225.0], [110.95763, 1228166.0], [110.99952, 191925.0], [112.00737, 242137.0], [112.95466, 285821.0], [112.99653, 120468.0], [120.96056, 649714.0], [121.96838, 177990.0], [122.95759, 395447.0], [123.96545, 109075.0], [126.9945, 130020.0], [128.00226, 120090.0], [129.01009, 229560.0], [131.08551, 86136.0], [132.09331, 286660.0], [132.96057, 241360.0], [134.9576, 175381.0], [139.00566, 284244.0], [141.0027, 97317.0], [142.92157, 225892.0], [144.91859, 316056.0], [145.96832, 1107286.0], [146.95737, 134826.0], [146.9761, 690179.0], [147.96533, 788565.0], [148.97316, 351841.0], [149.04472, 106503.0], [149.96242, 145401.0], [155.92929, 310095.0], [156.93709, 89162.0], [157.92638, 310487.0], [159.92337, 99730.0], [162.97104, 103588.0], [172.96663, 731409.0], [174.96368, 513795.0], [179.92935, 90047.0], [180.93712, 7675515.0], [181.94044, 604221.0], [182.93413, 7615834.0], [183.93747, 530051.0], [184.93115, 2379905.0], [185.93456, 150188.0], [186.92816, 261535.0], [215.90605, 242267.0], [216.91385, 2368914.0], [217.90308, 446416.0], [218.91084, 2981816.0], [219.91418, 321257.0], [220.9079, 1422470.0], [221.91119, 116297.0], [222.90492, 315058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "inchi": "", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98395": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "82.94497": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "98.99961": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 111.000153, Mass diff 0 (0 ppm), Formula C6H4Cl", "120.96059": "Theoretical m/z 120.96118, Mass diff 0 (0 ppm), Formula C4H3Cl2", "132.9606": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "142.92163": "Theoretical m/z 142.921655, Mass diff 0 (0.18 ppm), SMILES *C(Cl)C(Cl)C(*)Cl, Annotation [C3H5Cl3-3H]+, Rule of HR True", "144.96043": "Theoretical m/z 144.96118, Mass diff 0 (0 ppm), Formula C6H3Cl2", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "collision_energy": "70eV", "peaks_json": [[72.98395, 291741.0], [74.01508, 267745.0], [75.02293, 645762.0], [77.03857, 407601.0], [81.06989, 152702.0], [82.94497, 673940.0], [84.98395, 1035156.0], [86.98101, 283576.0], [86.99962, 618649.0], [88.99663, 125194.0], [91.05424, 106450.0], [93.06989, 158446.0], [95.08552, 100721.0], [95.9528, 233464.0], [97.94984, 143632.0], [98.99961, 194295.0], [105.06988, 296837.0], [108.96065, 1429628.0], [110.95767, 1247905.0], [110.99956, 295071.0], [112.00739, 221602.0], [112.95469, 275146.0], [112.99657, 128338.0], [120.96059, 716472.0], [121.96841, 174392.0], [122.95764, 459008.0], [123.96548, 95208.0], [126.99451, 163314.0], [128.00226, 160616.0], [129.0101, 267281.0], [132.9606, 235371.0], [134.95764, 169142.0], [139.00571, 368698.0], [141.00276, 121188.0], [142.92163, 271205.0], [144.91867, 401776.0], [144.96043, 140369.0], [145.96837, 1567280.0], [146.95738, 171615.0], [146.97615, 700540.0], [147.96539, 1041368.0], [148.97316, 376093.0], [149.96248, 177884.0], [155.92934, 407584.0], [157.92642, 407006.0], [159.92348, 130633.0], [162.97107, 132921.0], [172.96669, 1120919.0], [174.96374, 678249.0], [176.96088, 94831.0], [179.92947, 145486.0], [180.93716, 8989883.0], [181.94051, 719388.0], [182.93417, 8633910.0], [183.9375, 609149.0], [184.9312, 2783688.0], [185.93459, 191050.0], [186.92824, 299606.0], [215.9061, 371951.0], [216.9139, 1742588.0], [217.90309, 565640.0], [218.91093, 2216978.0], [219.90021, 362516.0], [220.90796, 1072220.0], [221.91115, 116501.0], [222.90498, 216193.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "94.96823": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "130.94487": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "142.94487": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "166.92145": "Theoretical m/z 166.922208, Mass diff 0 (0 ppm), Formula C5H2Cl3", "176.90579": "Theoretical m/z 176.906015, Mass diff 0 (1.27 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "212.88248": "Theoretical m/z 212.882694, Mass diff 0 (1 ppm), SMILES *C=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6H2Cl4-H]+, Rule of HR True", "247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "52", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "collision_energy": "70eV", "peaks_json": [[73.00726, 304979.0], [73.04676, 364776.0], [83.9761, 512048.0], [88.9566, 338761.0], [89.95515, 291683.0], [94.96823, 264956.0], [95.97608, 393485.0], [105.9371, 341048.0], [106.93564, 482397.0], [107.97605, 3027434.0], [108.97946, 331676.0], [109.97312, 1002613.0], [117.93704, 980587.0], [119.9341, 638600.0], [123.92545, 374543.0], [124.92394, 502738.0], [125.92247, 345898.0], [130.94487, 272813.0], [141.93704, 1531404.0], [142.94487, 2193958.0], [143.93408, 1129393.0], [144.94188, 1369258.0], [158.93973, 314515.0], [166.92145, 483781.0], [168.91855, 400213.0], [176.90579, 1314124.0], [177.91357, 1846280.0], [178.9028, 1333999.0], [179.9106, 1770860.0], [180.89984, 516547.0], [181.90764, 582234.0], [195.92409, 324503.0], [197.92116, 242608.0], [212.88248, 2178814.0], [213.87181, 480949.0], [214.87953, 2892730.0], [215.88255, 382112.0], [216.87657, 1383853.0], [218.87372, 314371.0], [240.88866, 2019893.0], [242.88576, 2530689.0], [244.88281, 1256784.0], [246.8799, 262926.0], [247.85138, 14920448.0], [248.85472, 985790.0], [249.84834, 23894644.0], [250.8517, 1550090.0], [251.84531, 15203124.0], [252.84865, 896086.0], [253.84238, 4936534.0], [254.84575, 305542.0], [255.83942, 769271.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.96829": "Theoretical m/z 70.968853, Mass diff 0 (0 ppm), Formula C3Cl", "94.96831": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "140.90594": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "164.90585": "Theoretical m/z 164.906558, Mass diff 0 (0 ppm), Formula C5Cl3", "176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "50", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "collision_energy": "70eV", "peaks_json": [[70.96829, 270855.0], [71.08552, 382184.0], [75.02605, 1021127.0], [87.04404, 610367.0], [88.45273, 156594.0], [89.03851, 155843.0], [94.96831, 460754.0], [96.98398, 331128.0], [105.93717, 655143.0], [106.93568, 804273.0], [107.93418, 431393.0], [117.9371, 752050.0], [119.93417, 461349.0], [129.9371, 239527.0], [131.93419, 184843.0], [140.90594, 464817.0], [141.9371, 3602775.0], [142.90298, 778037.0], [143.93411, 2203985.0], [144.93742, 252052.0], [145.93115, 332172.0], [164.90585, 200069.0], [166.90286, 191535.0], [176.90585, 1560908.0], [178.90289, 1562723.0], [180.89992, 497093.0], [197.13231, 210614.0], [211.87474, 2434128.0], [213.87176, 3006915.0], [214.87502, 194827.0], [215.86882, 1516281.0], [217.86581, 327010.0], [246.84361, 2669540.0], [248.84064, 4360202.0], [249.84308, 271439.0], [250.83769, 2734454.0], [252.8347, 890719.0], [274.84982, 224693.0], [276.84674, 342538.0], [278.84402, 236546.0], [281.81253, 7820156.0], [282.81589, 506675.0], [283.80948, 15203980.0], [284.81287, 989666.0], [285.80646, 12114351.0], [286.80984, 798560.0], [287.8035, 5219412.0], [288.80692, 310973.0], [289.80057, 1266524.0], [291.79761, 166467.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02295": "Theoretical m/z 75.022928, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02296": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99959": "Theoretical m/z 122.999605, Mass diff 0 (0.12 ppm), SMILES *C(*)(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "149.03854": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "163.05415": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "175.05405": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03076": "Theoretical m/z 199.030908, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.0309": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "244.99204": "Theoretical m/z 244.991937, Mass diff 0 (0.42 ppm), SMILES *C(*)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H10Cl2-3H]+, Rule of HR True", "280.96878": "Theoretical m/z 280.968616, Mass diff 0 (0.58 ppm), SMILES *C(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H9Cl3-H]+, Rule of HR True", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "collision_energy": "70eV", "peaks_json": [[74.01511, 394944.0], [75.02295, 444058.0], [86.01511, 178602.0], [87.02296, 949146.0], [88.03078, 337780.0], [98.01513, 347713.0], [99.02296, 498410.0], [105.01131, 1108692.0], [105.51301, 175727.0], [106.00983, 330483.0], [109.99178, 325102.0], [110.99029, 245844.0], [121.99178, 507204.0], [122.99959, 636034.0], [123.99815, 218896.0], [125.03858, 171452.0], [137.03854, 208042.0], [139.98009, 224579.0], [140.97861, 232773.0], [149.03854, 338464.0], [150.04634, 514923.0], [163.05415, 312895.0], [169.96837, 260238.0], [171.96541, 191752.0], [174.04633, 1201023.0], [175.05405, 981373.0], [176.0619, 4273755.0], [177.06526, 617277.0], [193.06473, 292976.0], [199.03076, 178828.0], [210.02303, 1979445.0], [211.0309, 597332.0], [212.02004, 633392.0], [213.02798, 194279.0], [244.99204, 292362.0], [245.99974, 16682564.0], [247.00301, 2590782.0], [247.99667, 10858925.0], [248.99998, 1604505.0], [249.99373, 1826956.0], [250.99702, 254898.0], [279.96072, 392015.0], [280.96878, 833549.0], [281.95779, 408405.0], [282.96579, 791907.0], [284.96292, 237202.0], [315.93729, 2722342.0], [316.94058, 387267.0], [317.9343, 3443356.0], [318.93765, 500840.0], [319.9313, 1639326.0], [320.93466, 240583.0], [321.92834, 344672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02294": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.0464": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "137.01518": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "139.05411": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05408": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05412": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "177.06973": "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9", "178.07753": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "45", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "collision_energy": "70eV", "peaks_json": [[73.04679, 131354.0], [74.01508, 294517.0], [75.02293, 644146.0], [81.52684, 168585.0], [87.02294, 253354.0], [88.03076, 502348.0], [96.03378, 185607.0], [98.01511, 114628.0], [99.02293, 163054.0], [102.0464, 235660.0], [136.00738, 306702.0], [137.01518, 190389.0], [138.00444, 170033.0], [139.05411, 210713.0], [149.04478, 232713.0], [151.05408, 141817.0], [152.06187, 171356.0], [163.05412, 752376.0], [164.06189, 715588.0], [165.06973, 6513828.0], [166.0731, 892465.0], [174.04626, 200568.0], [176.0619, 1447570.0], [177.06973, 574752.0], [178.07753, 817903.0], [179.08101, 167836.0], [199.03073, 3164483.0], [200.0386, 2224420.0], [201.02777, 1337845.0], [202.03563, 809119.0], [203.039, 130910.0], [212.03862, 1373955.0], [213.04192, 258939.0], [214.03564, 441187.0], [225.04282, 242563.0], [227.03664, 199273.0], [235.00748, 11147123.0], [236.01079, 1229978.0], [237.00444, 7034778.0], [238.00777, 782476.0], [239.00148, 1067891.0], [239.09473, 170807.0], [245.99968, 129434.0], [247.99655, 148575.0], [299.06155, 178785.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01512": "Theoretical m/z 74.015103, Mass diff 0 (0.24 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02296": "Theoretical m/z 75.022928, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "88.03078": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "122.99962": "Theoretical m/z 122.999605, Mass diff 0 (0.13 ppm), SMILES *C(*)C=1C=CC=CC1Cl, Annotation [C7H7Cl-3H]+, Rule of HR True", "137.03857": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "151.05409": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.97615": "Theoretical m/z 170.976831, Mass diff 0 (0 ppm), Formula C8H5Cl2", "175.05412": "Theoretical m/z 175.054775, Mass diff 0 (0 ppm), Formula C14H7", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "211.03131": "Theoretical m/z 211.031453, Mass diff 0 (0 ppm), Formula C14H8Cl", "232.992": "Theoretical m/z 232.992481, Mass diff 0 (0 ppm), Formula C13H7Cl2", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True", "280.96875": "Theoretical m/z 280.968622, Mass diff 0 (0.46 ppm), SMILES *C(*)(Cl)C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H11Cl3-3H]+, Rule of HR True"}, "num_peaks": "66", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "collision_energy": "70eV", "peaks_json": [[74.01512, 136353.0], [75.02296, 246773.0], [81.52686, 99307.0], [87.02296, 170598.0], [88.03078, 237326.0], [95.08556, 54098.0], [96.03386, 84142.0], [98.01511, 73628.0], [99.02293, 133347.0], [105.01132, 139916.0], [106.00983, 68583.0], [122.99962, 112294.0], [136.00743, 264563.0], [137.03857, 91407.0], [138.00446, 122629.0], [139.0542, 70798.0], [149.0448, 101467.0], [150.04646, 108714.0], [151.05409, 63349.0], [162.04633, 55993.0], [163.05417, 408080.0], [164.06194, 426916.0], [165.06979, 2990469.0], [166.07317, 423620.0], [169.96838, 74595.0], [170.97615, 83307.0], [171.96542, 60952.0], [172.97319, 85674.0], [174.04628, 144912.0], [175.05412, 119578.0], [176.06195, 806894.0], [177.06525, 219859.0], [178.07756, 124331.0], [193.0648, 55929.0], [199.03081, 961054.0], [200.03867, 842271.0], [201.02788, 433569.0], [202.03577, 280363.0], [203.0389, 58632.0], [210.02304, 143105.0], [211.03131, 74063.0], [211.06042, 88326.0], [212.0387, 982343.0], [213.04192, 164529.0], [214.03571, 299552.0], [232.992, 56981.0], [235.00755, 5386767.0], [236.01086, 745878.0], [237.00452, 3435183.0], [238.00786, 476798.0], [239.00159, 583055.0], [240.00508, 74517.0], [245.9997, 865812.0], [247.00273, 174524.0], [247.99672, 583312.0], [248.99971, 114885.0], [249.99384, 103538.0], [280.96875, 119520.0], [281.97662, 202429.0], [282.96576, 137895.0], [283.97366, 175790.0], [284.9628, 60788.0], [285.97092, 53943.0], [315.93722, 135226.0], [317.93433, 160217.0], [319.9313, 74795.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "96.98401": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0227": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "112.97882": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "220.95566": "Theoretical m/z 220.956095, Mass diff 0 (0 ppm), Formula C11H3Cl2O", "228.93707": "Theoretical m/z 228.937858, Mass diff 0 (0 ppm), Formula C10H4Cl3", "256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "66", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "collision_energy": "70eV", "peaks_json": [[70.07767, 2036.0], [77.03859, 6958.0], [82.07768, 3058.0], [83.97614, 6197.0], [84.98395, 11067.0], [92.06209, 4710.0], [96.98401, 13512.0], [97.98249, 7298.0], [99.0227, 4665.0], [104.06208, 6710.0], [105.06992, 5648.0], [106.07769, 2621.0], [109.10122, 2898.0], [112.97882, 2565.0], [114.97585, 3986.0], [115.05426, 5949.0], [121.0647, 23604.0], [124.03071, 3694.0], [131.08556, 4713.0], [146.07253, 2568.0], [150.04442, 6189.0], [157.10101, 2073.0], [157.99173, 5469.0], [159.94757, 9133.0], [160.94627, 7867.0], [166.07744, 4011.0], [167.05536, 4300.0], [169.03456, 3674.0], [173.13238, 2633.0], [184.08829, 6706.0], [192.98012, 2529.0], [193.96837, 54233.0], [194.9959, 2409.0], [195.96542, 39275.0], [196.97511, 4054.0], [197.13187, 2283.0], [207.03224, 3611.0], [207.10199, 3165.0], [208.03175, 2517.0], [220.95566, 2357.0], [225.04289, 13755.0], [227.92934, 4071.0], [228.93707, 5130.0], [230.93425, 12714.0], [230.9808, 2425.0], [239.17924, 2598.0], [256.93222, 52443.0], [257.93555, 8501.0], [258.92932, 44747.0], [260.9263, 32075.0], [262.92346, 2084.0], [268.97861, 2141.0], [282.05096, 2501.0], [283.03036, 2806.0], [284.92712, 22368.0], [286.92426, 21218.0], [288.92075, 6964.0], [319.89587, 68609.0], [320.89963, 19553.0], [321.89291, 201528.0], [322.89581, 15220.0], [323.88989, 78287.0], [324.89316, 4390.0], [325.88702, 5397.0], [356.07016, 17772.0], [400.98398, 2025.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02295": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "99.02292": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "125.03858": "Theoretical m/z 125.039125, Mass diff 0 (0 ppm), Formula C10H5", "149.03853": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "185.01515": "Theoretical m/z 185.015252, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C(*)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H9Cl-3H]+, Rule of HR True", "220.99208": "Theoretical m/z 220.991932, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(C(Cl)=C1)C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "collision_energy": "70eV", "peaks_json": [[74.01511, 362321.0], [75.02294, 807502.0], [85.00729, 127419.0], [86.01508, 162282.0], [87.02295, 136960.0], [92.00346, 162225.0], [93.01131, 624346.0], [94.00983, 177287.0], [98.01511, 348515.0], [99.02292, 371828.0], [109.99179, 509319.0], [110.99031, 437917.0], [122.01505, 173550.0], [123.02289, 264199.0], [124.03074, 121914.0], [125.03858, 164032.0], [149.03853, 339675.0], [150.04633, 2123600.0], [151.05411, 1159387.0], [152.05743, 136887.0], [160.00731, 174886.0], [169.0647, 381472.0], [179.06027, 251090.0], [184.00728, 147058.0], [185.01515, 189170.0], [186.02295, 7140482.0], [187.02626, 968763.0], [188.01996, 2351637.0], [189.0233, 237938.0], [219.98402, 467887.0], [220.99208, 328157.0], [221.98102, 380332.0], [222.98904, 230166.0], [255.96072, 10793160.0], [256.96405, 1401491.0], [257.9577, 10422625.0], [258.96109, 1264260.0], [259.95474, 3346546.0], [260.95807, 411088.0], [261.95181, 365239.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02298": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00733": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98405": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02298": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98404": "Theoretical m/z 108.983957, Mass diff 0 (0.76 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "119.99942": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00726": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02295": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "137.03868": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03859": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99957": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97646": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "81", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "collision_energy": "70eV", "peaks_json": [[73.00732, 49115.0], [73.04685, 53340.0], [73.51125, 59996.0], [74.01511, 165272.0], [75.02298, 48845.0], [85.00733, 94807.0], [86.01511, 78988.0], [91.49956, 51376.0], [92.0035, 259166.0], [92.5052, 52327.0], [93.00208, 85932.0], [96.98405, 71619.0], [98.01518, 260689.0], [99.02298, 131533.0], [107.9762, 83899.0], [108.98404, 404978.0], [109.98254, 309832.0], [110.98106, 104312.0], [119.99942, 47711.0], [121.00726, 59211.0], [122.01511, 204103.0], [123.02295, 133375.0], [126.97234, 511145.0], [127.97086, 576667.0], [128.4725, 63082.0], [128.96938, 164455.0], [131.9762, 63983.0], [137.03868, 49392.0], [143.95284, 77054.0], [144.45683, 45391.0], [144.95134, 157259.0], [145.45546, 54036.0], [146.01509, 188732.0], [147.02287, 185153.0], [148.03073, 179377.0], [149.03859, 224942.0], [157.99167, 61544.0], [161.94116, 68060.0], [162.93964, 75797.0], [163.9382, 67183.0], [181.99173, 80837.0], [182.99957, 204808.0], [184.00738, 1189237.0], [184.9966, 49662.0], [185.01071, 197139.0], [186.0044, 413810.0], [187.00778, 48114.0], [193.96841, 54801.0], [205.92654, 60721.0], [217.96851, 416228.0], [218.97646, 315808.0], [219.96552, 305748.0], [220.97353, 187740.0], [221.96256, 73169.0], [236.98686, 72373.0], [238.98399, 48982.0], [246.9825, 79209.0], [253.94518, 3888313.0], [254.94844, 421478.0], [255.94218, 3700773.0], [256.9455, 395366.0], [257.93924, 1194810.0], [258.9426, 90453.0], [259.93628, 133179.0], [287.90637, 54496.0], [288.91412, 1152832.0], [289.91681, 180443.0], [290.91113, 1581260.0], [291.91388, 164712.0], [292.9082, 700410.0], [293.91098, 62132.0], [294.90521, 164324.0], [323.88284, 2519352.0], [324.8862, 253157.0], [325.87982, 4484672.0], [326.88315, 453855.0], [327.8768, 2812167.0], [328.88016, 331733.0], [329.87387, 899687.0], [330.87717, 113344.0], [331.87085, 152004.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01506": "Theoretical m/z 74.015103, Mass diff 0 (0.58 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "85.00724": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01505": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.0228": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99936": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97614": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "collision_energy": "70eV", "peaks_json": [[74.01506, 121761.0], [85.00724, 50108.0], [86.01505, 74621.0], [92.00343, 189857.0], [93.00198, 69927.0], [98.01509, 182582.0], [99.02291, 88572.0], [107.97611, 56733.0], [108.98394, 260170.0], [109.98245, 208258.0], [122.015, 124258.0], [123.0228, 88868.0], [126.97224, 372193.0], [127.47389, 58260.0], [127.97074, 327513.0], [128.96925, 78844.0], [132.98389, 52453.0], [143.95276, 68973.0], [144.9512, 101142.0], [146.01497, 87971.0], [147.0228, 119807.0], [148.03061, 117157.0], [149.03848, 150431.0], [162.93951, 64638.0], [181.99155, 57645.0], [182.99936, 127651.0], [184.00722, 833968.0], [185.01054, 166521.0], [186.00423, 268578.0], [203.92932, 79849.0], [205.92633, 77316.0], [217.96829, 343836.0], [218.97614, 174083.0], [219.96532, 244678.0], [220.97337, 115430.0], [221.96231, 54197.0], [236.98679, 89669.0], [246.98233, 69443.0], [253.94498, 2202976.0], [254.94827, 311280.0], [255.94197, 1979242.0], [256.94528, 280347.0], [257.93903, 611890.0], [258.94235, 83724.0], [259.93622, 52433.0], [287.90594, 47028.0], [289.90302, 131453.0], [290.91144, 53359.0], [291.91907, 91471.0], [323.88257, 2916298.0], [324.88596, 383362.0], [325.87955, 4664260.0], [326.88287, 585781.0], [327.87649, 2744785.0], [328.87982, 371195.0], [329.87357, 928666.0], [330.8768, 124664.0], [331.87054, 133304.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01508": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98397": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98383": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98379": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98378": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "180.96053": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.91838": "Theoretical m/z 204.914536, Mass diff -0.004 (0 ppm), Formula C5H5Cl4", "216.96054": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "94", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.04677, 37322.0], [74.01508, 72012.0], [83.97615, 65446.0], [85.00729, 78595.0], [86.01507, 66445.0], [90.49171, 37211.0], [91.05424, 37488.0], [91.49025, 34765.0], [98.01511, 172025.0], [107.97614, 49246.0], [108.48, 59586.0], [108.98397, 318358.0], [109.47859, 71962.0], [109.98247, 259236.0], [119.97612, 55278.0], [120.98383, 37309.0], [121.00719, 64004.0], [122.01503, 147119.0], [123.02286, 50120.0], [125.96446, 166625.0], [126.96297, 137117.0], [127.96152, 53454.0], [131.97612, 90947.0], [132.98392, 99028.0], [137.03859, 34213.0], [143.95274, 477648.0], [144.45442, 39984.0], [144.95125, 623040.0], [144.98379, 36440.0], [145.45291, 63006.0], [145.94977, 266997.0], [146.015, 149023.0], [146.45143, 35546.0], [146.94829, 47659.0], [147.02281, 93557.0], [148.03059, 101898.0], [149.04475, 43584.0], [156.98378, 37056.0], [157.99165, 61243.0], [161.43738, 36083.0], [161.93176, 63881.0], [162.43587, 58508.0], [170.99942, 34702.0], [179.92001, 102524.0], [180.91856, 121919.0], [180.96053, 40100.0], [181.91713, 37788.0], [181.99161, 246728.0], [182.9994, 191896.0], [183.98871, 96091.0], [184.99641, 39095.0], [203.92938, 41978.0], [204.91838, 34124.0], [215.95274, 40255.0], [216.96054, 91272.0], [217.96837, 1054255.0], [218.97166, 204929.0], [219.96539, 671639.0], [220.96874, 80982.0], [221.96242, 111605.0], [225.0428, 37277.0], [227.92924, 48760.0], [229.92635, 43381.0], [237.89034, 38952.0], [239.8875, 62659.0], [251.92935, 229459.0], [252.93759, 212847.0], [253.92645, 220901.0], [254.93457, 204139.0], [256.93176, 63527.0], [287.9061, 2293216.0], [288.90939, 308496.0], [289.90311, 2906178.0], [290.90637, 378323.0], [291.90015, 1211029.0], [292.90338, 182757.0], [293.89722, 304835.0], [294.90036, 38263.0], [322.87479, 486244.0], [323.87903, 84400.0], [324.87183, 781733.0], [325.87616, 58304.0], [326.86887, 491506.0], [327.87302, 57032.0], [328.86588, 149591.0], [357.84372, 1755078.0], [358.84705, 227966.0], [359.84067, 3308778.0], [360.84402, 427879.0], [361.83768, 2589457.0], [362.8411, 338154.0], [363.83466, 1091533.0], [364.83798, 147240.0], [365.8316, 254076.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98402": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "120.98393": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "121.00719": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03854": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "144.98401": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "147.02286": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98386": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "168.98369": "Theoretical m/z 168.984503, Mass diff 0 (0 ppm), Formula C11H2Cl", "170.99942": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "178.92154": "Theoretical m/z 178.921665, Mass diff 0 (0.7 ppm), SMILES *C=1C=C(Cl)C(Cl)=CC1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96054": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.99937": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "118", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "collision_energy": "70eV", "peaks_json": [[73.00729, 49024.0], [73.04681, 57476.0], [73.5112, 29476.0], [74.01509, 67967.0], [83.97617, 56218.0], [85.00727, 64327.0], [86.0151, 55344.0], [90.49173, 44002.0], [90.99567, 32472.0], [91.05427, 27277.0], [91.49959, 30919.0], [96.98402, 30930.0], [98.01512, 133004.0], [99.02289, 39595.0], [107.97611, 84343.0], [108.48003, 50116.0], [108.98398, 298489.0], [109.48566, 54479.0], [109.9825, 215494.0], [110.98105, 61171.0], [119.97614, 49388.0], [120.98393, 29741.0], [121.00719, 51469.0], [122.01508, 119989.0], [123.02285, 49211.0], [125.96448, 145901.0], [126.96298, 139985.0], [127.96149, 45906.0], [131.97614, 77638.0], [132.98392, 81237.0], [133.97311, 43869.0], [134.98088, 36438.0], [137.03854, 32557.0], [143.95279, 426571.0], [144.45441, 46231.0], [144.95128, 518072.0], [144.98401, 28770.0], [145.45294, 59909.0], [145.9498, 375499.0], [146.01502, 146001.0], [146.4514, 27963.0], [146.94827, 51493.0], [147.02286, 155576.0], [148.03067, 82838.0], [149.04477, 38976.0], [155.97597, 38072.0], [156.98386, 37017.0], [157.99165, 46142.0], [160.93318, 31362.0], [161.43715, 39863.0], [161.9317, 55568.0], [162.43587, 60388.0], [162.93028, 40911.0], [163.43442, 39603.0], [168.98369, 38898.0], [170.99942, 33348.0], [178.92154, 37180.0], [179.9201, 61517.0], [180.91866, 105500.0], [180.96054, 47535.0], [181.91719, 31389.0], [181.99167, 171559.0], [182.99937, 165339.0], [183.98871, 80929.0], [184.99661, 45156.0], [191.95267, 32998.0], [193.94952, 25740.0], [201.01007, 28268.0], [203.92946, 46036.0], [204.91864, 27706.0], [205.92651, 44218.0], [215.9528, 32365.0], [216.96065, 79414.0], [217.96841, 914005.0], [218.97163, 174850.0], [219.96542, 573949.0], [220.96875, 82699.0], [221.96249, 94643.0], [225.04279, 34534.0], [227.9294, 34191.0], [229.92654, 34162.0], [234.97116, 27562.0], [237.8904, 26616.0], [239.88756, 32340.0], [251.92949, 188559.0], [252.93764, 185949.0], [253.9265, 225013.0], [254.93463, 178664.0], [255.92358, 91846.0], [256.93185, 63653.0], [270.94806, 36967.0], [272.94516, 26749.0], [280.94339, 29758.0], [287.90616, 1931071.0], [288.90942, 262630.0], [289.90314, 2492554.0], [290.90637, 318058.0], [291.90021, 1180105.0], [292.90341, 148383.0], [293.89728, 267800.0], [294.90008, 29057.0], [322.87488, 566478.0], [323.87881, 99462.0], [324.87186, 932705.0], [325.87595, 121902.0], [326.8689, 579577.0], [327.87176, 72427.0], [328.86597, 185670.0], [330.86307, 28803.0], [357.84375, 1294426.0], [358.84711, 162895.0], [359.84073, 2498988.0], [360.84415, 310415.0], [361.83774, 1928409.0], [362.8411, 245951.0], [363.83472, 820674.0], [364.83807, 103641.0], [365.8316, 195654.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00721": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "106.94494": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.98386": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "119.99937": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98379": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=CC1Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98387": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94495": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98386": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "204.96051": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "214.92139": "Theoretical m/z 214.922208, Mass diff 0 (0 ppm), Formula C9H2Cl3", "216.96066": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "286.89841": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "122", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "collision_energy": "70eV", "peaks_json": [[73.00728, 35826.0], [73.0468, 39971.0], [74.01507, 30362.0], [83.97613, 42210.0], [85.00726, 39218.0], [86.01507, 36870.0], [89.98776, 40502.0], [90.49173, 45364.0], [90.99559, 27944.0], [91.05424, 30969.0], [95.9761, 22043.0], [97.00721, 20897.0], [98.01511, 61238.0], [106.94494, 23188.0], [107.47217, 27740.0], [107.97608, 102915.0], [108.47995, 57727.0], [108.98386, 33828.0], [109.00729, 67820.0], [110.0151, 58007.0], [117.9371, 21693.0], [119.9761, 44531.0], [119.99937, 54729.0], [121.00717, 34394.0], [122.01507, 72476.0], [125.46052, 34042.0], [125.96443, 203426.0], [126.45897, 55841.0], [126.96295, 200972.0], [127.46461, 34183.0], [127.96147, 56168.0], [130.94495, 26910.0], [131.9761, 86933.0], [132.98379, 60059.0], [133.97319, 34141.0], [141.9371, 26207.0], [142.94493, 112323.0], [143.94345, 129582.0], [143.976, 29648.0], [144.94194, 57527.0], [146.01498, 170141.0], [147.02278, 73125.0], [155.97597, 41708.0], [156.98387, 30091.0], [157.97296, 26358.0], [160.93321, 275102.0], [161.43491, 39307.0], [161.93175, 455646.0], [162.43341, 49854.0], [162.93027, 222075.0], [163.43188, 35040.0], [163.92874, 87935.0], [166.94495, 27256.0], [167.9761, 40242.0], [168.94196, 23075.0], [178.41779, 25465.0], [178.91216, 42363.0], [179.41618, 34941.0], [179.91072, 44525.0], [179.97597, 100996.0], [180.41473, 45014.0], [180.98386, 75325.0], [181.99155, 179822.0], [182.99496, 33027.0], [191.95273, 42602.0], [193.94974, 25912.0], [195.9019, 31066.0], [196.90054, 74280.0], [197.89903, 56754.0], [198.89754, 38073.0], [203.92952, 26883.0], [204.96051, 26554.0], [206.9763, 20614.0], [214.92139, 24094.0], [215.95273, 137657.0], [216.96066, 114687.0], [217.94974, 119056.0], [218.95775, 78085.0], [219.94693, 30079.0], [237.8904, 20626.0], [251.92937, 726661.0], [252.93256, 139554.0], [253.92639, 717337.0], [254.92966, 96889.0], [255.92346, 195870.0], [256.92676, 31453.0], [261.89026, 21240.0], [263.88751, 32346.0], [285.89047, 103154.0], [286.89841, 153754.0], [287.88745, 151855.0], [288.89545, 191413.0], [289.88464, 85894.0], [290.89255, 94385.0], [291.90131, 37011.0], [321.86694, 1209727.0], [322.87012, 160656.0], [323.86392, 1933824.0], [324.8671, 247500.0], [325.86096, 1138098.0], [326.8641, 153575.0], [327.85797, 360189.0], [328.86121, 50951.0], [329.85492, 25574.0], [356.83578, 309802.0], [357.84088, 47489.0], [358.83282, 517099.0], [359.83777, 90974.0], [360.82986, 440087.0], [361.83398, 69329.0], [362.82694, 180250.0], [363.83026, 22548.0], [364.82376, 28817.0], [391.80481, 803866.0], [392.80817, 104528.0], [393.80167, 1690056.0], [394.80502, 232676.0], [395.79871, 1517478.0], [396.80212, 216255.0], [397.79572, 817244.0], [398.79916, 119227.0], [399.79269, 220494.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.0229": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C(*)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "135.02289": "Theoretical m/z 135.023475, Mass diff 0 (0 ppm), Formula C11H3", "144.96051": "Theoretical m/z 144.960636, Mass diff 0 (0.87 ppm), SMILES *C1=CC(Cl)=CC=C1Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "146.99942": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.02281": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03848": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.99947": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "185.01506": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "collision_energy": "70eV", "peaks_json": [[72.98392, 71693.0], [73.0468, 80242.0], [74.01507, 336544.0], [75.02293, 367713.0], [85.00728, 138714.0], [86.01507, 161851.0], [87.0229, 93097.0], [92.00343, 567988.0], [92.50509, 85530.0], [93.00199, 198648.0], [96.98392, 115879.0], [98.01507, 404479.0], [99.02289, 308638.0], [106.51041, 78043.0], [108.98396, 201972.0], [109.99176, 853173.0], [110.49343, 97244.0], [110.99026, 579734.0], [111.98881, 85321.0], [122.01504, 252879.0], [123.02286, 360572.0], [124.0307, 133618.0], [126.97225, 267640.0], [127.47623, 73300.0], [127.97077, 254758.0], [128.4747, 72290.0], [128.96934, 80746.0], [135.02289, 83372.0], [144.96051, 112378.0], [145.95906, 116038.0], [146.01498, 100325.0], [146.99942, 129562.0], [147.02281, 222398.0], [148.03059, 135381.0], [149.03848, 557144.0], [150.04626, 1694279.0], [151.04958, 235049.0], [158.99947, 82437.0], [160.00728, 74173.0], [169.96825, 89886.0], [184.00725, 795416.0], [185.01506, 544444.0], [186.00429, 337156.0], [187.01213, 154308.0], [193.96826, 82187.0], [203.02562, 305147.0], [205.02272, 95630.0], [213.02127, 202593.0], [219.98395, 7135788.0], [220.98724, 927331.0], [221.98093, 4612360.0], [222.98428, 591045.0], [223.97798, 763507.0], [224.98137, 92759.0], [253.94502, 129445.0], [254.95282, 3046484.0], [255.95593, 477836.0], [256.94983, 2943332.0], [257.95288, 384284.0], [258.94696, 913976.0], [259.94989, 106619.0], [260.94409, 100056.0], [289.92169, 4850866.0], [290.92505, 625450.0], [291.91867, 6226534.0], [292.92203, 807667.0], [293.91571, 2993889.0], [294.91898, 378662.0], [295.91266, 648459.0], [296.91586, 79360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "87.02292": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02291": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "111.02286": "Theoretical m/z 111.023475, Mass diff 0 (0 ppm), Formula C9H3", "123.02286": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "182.99928": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "185.01514": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "218.97629": "Theoretical m/z 218.976281, Mass diff 0 (0.04 ppm), SMILES *C=1C=CC=C(C1)C2=C(*)C=C(Cl)C=C2Cl, Annotation [C12H8Cl2-3H]+, Rule of HR True", "254.95299": "Theoretical m/z 254.952961, Mass diff 0 (0.12 ppm), SMILES *C=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "61", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 168854.0], [75.02292, 192552.0], [85.00725, 77142.0], [86.01504, 81705.0], [87.02292, 61389.0], [92.00343, 345697.0], [93.00201, 111447.0], [96.98399, 67706.0], [98.01508, 239063.0], [99.02291, 155481.0], [108.98396, 127841.0], [109.99177, 414078.0], [110.99027, 278224.0], [111.02286, 62866.0], [121.02834, 84986.0], [122.01504, 148529.0], [123.02286, 210108.0], [124.03072, 54174.0], [126.97225, 181145.0], [127.47397, 57521.0], [127.97076, 165187.0], [128.9693, 58802.0], [146.015, 98418.0], [147.0228, 89928.0], [147.06548, 86753.0], [148.03066, 69753.0], [149.02322, 1010868.0], [150.04628, 971692.0], [151.04956, 137323.0], [160.0072, 56012.0], [177.09088, 57300.0], [182.99928, 55799.0], [184.00726, 527912.0], [185.01514, 327636.0], [186.00426, 222024.0], [187.01215, 91797.0], [193.9682, 60086.0], [203.02564, 159382.0], [205.02277, 57946.0], [205.08565, 57595.0], [213.02129, 110882.0], [218.97629, 61407.0], [219.98398, 3719134.0], [220.98724, 579427.0], [221.98097, 2286110.0], [222.98425, 322337.0], [223.97798, 390997.0], [253.94499, 148375.0], [254.95299, 329668.0], [255.94209, 187557.0], [256.94998, 349915.0], [257.9393, 94393.0], [258.94702, 103314.0], [289.92172, 4329966.0], [290.92511, 612410.0], [291.9187, 5407150.0], [292.92203, 783945.0], [293.91571, 2553950.0], [294.91888, 377218.0], [295.91263, 535235.0], [296.91598, 73875.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01507": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02289": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98393": "Theoretical m/z 108.983957, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02285": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "144.9839": "Theoretical m/z 144.984503, Mass diff 0 (0 ppm), Formula C9H2Cl", "146.99951": "Theoretical m/z 147.000153, Mass diff 0 (0 ppm), Formula C9H4Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03845": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "185.01498": "Theoretical m/z 185.015803, Mass diff 0 (0 ppm), Formula C12H6Cl", "254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "collision_energy": "70eV", "peaks_json": [[74.01507, 4419034.0], [75.02293, 6029389.0], [85.00727, 2330167.0], [86.01507, 2539083.0], [92.00343, 10022139.0], [93.00198, 3206603.0], [98.01509, 7002333.0], [99.02289, 5541008.0], [108.98393, 1858136.0], [109.99176, 9472445.0], [110.99026, 7249389.0], [122.01502, 2568782.0], [123.02285, 6152980.0], [126.97224, 4695100.0], [127.47616, 1590950.0], [127.97076, 4936486.0], [128.47467, 1699812.0], [144.9839, 1557854.0], [146.01492, 1600908.0], [146.99951, 1744582.0], [147.0228, 3618044.0], [148.03066, 2657064.0], [149.03845, 9980351.0], [150.04626, 28800946.0], [151.04962, 2782250.0], [169.96837, 1575990.0], [184.00726, 15267581.0], [185.01498, 10438484.0], [186.0043, 6247950.0], [187.01201, 3361732.0], [203.02566, 2998792.0], [219.98396, 114490120.0], [220.98727, 15845796.0], [221.98094, 75084184.0], [222.98424, 10050279.0], [223.97798, 12443963.0], [224.98134, 1557077.0], [253.94496, 3163522.0], [254.9529, 17607464.0], [255.94205, 5443356.0], [256.94998, 17173664.0], [257.95276, 3018352.0], [258.94696, 5393340.0], [289.92172, 122066280.0], [290.92508, 15353658.0], [291.9187, 154295952.0], [292.92203, 20451212.0], [293.91568, 61936836.0], [294.91894, 9001801.0], [295.91263, 11631765.0], [296.91598, 1904012.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02293": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98399": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "120.98395": "Theoretical m/z 120.984503, Mass diff 0 (0 ppm), Formula C7H2Cl", "123.02289": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03859": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "158.9995": "Theoretical m/z 159.000153, Mass diff 0 (0 ppm), Formula C10H4Cl", "182.99951": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.9764": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "89", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "collision_energy": "70eV", "peaks_json": [[73.00729, 1413012.0], [73.5112, 828937.0], [74.0151, 2308691.0], [75.02293, 862082.0], [83.97614, 948542.0], [85.00729, 1343116.0], [86.01511, 1285818.0], [91.49956, 828504.0], [92.00346, 4153861.0], [92.50514, 619015.0], [93.00204, 1172871.0], [96.98399, 1005127.0], [98.01511, 3613357.0], [99.02293, 1828363.0], [107.97612, 1159370.0], [108.98399, 5734263.0], [109.48568, 742034.0], [109.98249, 4221164.0], [110.981, 1390199.0], [119.97619, 789206.0], [120.98395, 882507.0], [122.01507, 3084588.0], [123.02289, 2629704.0], [124.03074, 616613.0], [126.97229, 8263970.0], [127.47397, 1095289.0], [127.9708, 8049811.0], [128.47246, 890525.0], [128.96932, 2529931.0], [131.97607, 880075.0], [132.98396, 1166189.0], [134.01502, 785739.0], [134.981, 694237.0], [137.03859, 789862.0], [143.95277, 1944843.0], [144.45679, 667913.0], [144.95129, 2619597.0], [145.45532, 834756.0], [145.94984, 1074221.0], [146.01508, 3121011.0], [147.02284, 2908670.0], [148.03067, 2710110.0], [149.0385, 3709466.0], [157.99167, 883768.0], [158.9995, 623553.0], [162.93959, 939836.0], [163.93811, 645968.0], [181.99165, 1207834.0], [182.99951, 3261786.0], [184.00729, 18871096.0], [185.01062, 3407926.0], [186.00435, 6227024.0], [187.00768, 727016.0], [193.96832, 875071.0], [205.92641, 584848.0], [217.96838, 6022010.0], [218.9764, 5208298.0], [219.96542, 4627166.0], [220.97346, 3082795.0], [221.96242, 1099147.0], [222.97046, 618837.0], [236.98692, 1136109.0], [238.98372, 682602.0], [246.98245, 1204291.0], [248.97952, 815047.0], [253.94508, 57280164.0], [254.94836, 7761293.0], [255.94206, 55440044.0], [256.9454, 7009622.0], [257.93912, 17478932.0], [258.94244, 2150148.0], [259.93622, 2007112.0], [287.90591, 785468.0], [288.914, 23386100.0], [289.9169, 3832980.0], [290.91101, 29685224.0], [291.91394, 4005193.0], [292.90805, 14183492.0], [293.9111, 1775306.0], [294.90497, 2984590.0], [323.88272, 35021692.0], [324.88605, 4293714.0], [325.87967, 55625832.0], [326.883, 7154100.0], [327.87665, 34696428.0], [328.87997, 4499654.0], [329.87372, 11441034.0], [330.87711, 1418243.0], [331.87076, 1811195.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01507": "Theoretical m/z 74.015103, Mass diff 0 (0.44 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02294": "Theoretical m/z 75.022928, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01508": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "123.02287": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.9839": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.0228": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.0385": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99945": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97638": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "58", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "collision_energy": "70eV", "peaks_json": [[74.01507, 1480924.0], [75.02294, 969196.0], [85.00728, 921775.0], [86.01508, 788128.0], [92.00344, 3230023.0], [93.00199, 968051.0], [98.01511, 2377935.0], [99.0229, 1229602.0], [107.97609, 1234356.0], [108.98396, 4200307.0], [109.98248, 3404975.0], [122.01504, 2039627.0], [123.02287, 1803384.0], [126.97226, 5951016.0], [127.97076, 5522212.0], [128.47243, 704096.0], [128.96927, 1830038.0], [131.97609, 1113315.0], [132.9839, 900849.0], [143.95276, 2042551.0], [144.95128, 2883706.0], [145.94977, 1107744.0], [146.01503, 2175366.0], [147.0228, 1674502.0], [148.03064, 1605556.0], [149.0385, 3296970.0], [182.99945, 2475054.0], [184.00726, 15100134.0], [184.99654, 711499.0], [185.0106, 2250271.0], [186.00429, 4730404.0], [193.9682, 768854.0], [217.96837, 5214658.0], [218.97638, 3481540.0], [219.96535, 4231638.0], [220.9735, 2006493.0], [236.98671, 956661.0], [246.98244, 932084.0], [253.94501, 38403068.0], [254.9483, 5545256.0], [255.94203, 36823152.0], [256.94534, 3474397.0], [257.93909, 11322146.0], [258.94244, 1595360.0], [259.93619, 1010009.0], [287.9061, 1353893.0], [288.91422, 1334546.0], [289.90314, 1845523.0], [290.91119, 1870134.0], [323.88266, 43504888.0], [324.88602, 3190552.0], [325.87961, 69130656.0], [326.88296, 5999174.0], [327.87656, 43809764.0], [328.87994, 5217890.0], [329.87363, 13903349.0], [330.87698, 1536312.0], [331.87064, 2172725.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00732": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01511": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00729": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.0151": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "99.02295": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C=1C=C(*)C=C(Cl)C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.02293": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02287": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "149.03856": "Theoretical m/z 149.039125, Mass diff 0 (0 ppm), Formula C12H5", "182.99953": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "218.97649": "Theoretical m/z 218.976831, Mass diff 0 (0 ppm), Formula C12H5Cl2", "323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "59", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "collision_energy": "70eV", "peaks_json": [[73.00732, 876875.0], [74.01511, 2011304.0], [83.97617, 860068.0], [85.00729, 1040532.0], [86.0151, 1022134.0], [92.00346, 3116206.0], [93.00201, 1008347.0], [98.01513, 2732094.0], [99.02295, 1703694.0], [107.97613, 934995.0], [108.98399, 4744768.0], [109.9825, 3377600.0], [110.98101, 1075884.0], [122.0151, 1821010.0], [123.02293, 1686068.0], [126.9723, 6111749.0], [127.47396, 862206.0], [127.97081, 5795984.0], [128.96933, 1829834.0], [132.98396, 949485.0], [143.95281, 1700985.0], [144.95132, 2217990.0], [145.94981, 882647.0], [146.01504, 1415864.0], [147.02287, 1890160.0], [148.03068, 1831282.0], [149.03856, 2685573.0], [162.93965, 883833.0], [181.99164, 899784.0], [182.99953, 2628383.0], [184.00734, 13264301.0], [185.01067, 2448793.0], [186.00436, 4226800.0], [217.96843, 5755302.0], [218.97649, 3884486.0], [219.96545, 4241614.0], [220.97359, 2342590.0], [221.96252, 1004010.0], [236.98683, 1022114.0], [246.98244, 1003759.0], [253.9451, 34761116.0], [254.94846, 4932495.0], [255.94211, 33294622.0], [256.94546, 4374900.0], [257.93915, 10524256.0], [258.9426, 1364412.0], [259.93628, 1144513.0], [287.90622, 1272897.0], [289.9032, 1959947.0], [291.90027, 1307598.0], [323.88278, 47302104.0], [324.88611, 6032019.0], [325.87973, 75422216.0], [326.88306, 9608936.0], [327.87665, 47349400.0], [328.88004, 6017132.0], [329.87369, 15151001.0], [330.87704, 1884597.0], [331.87082, 2327663.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.0073": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0073": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "96.98392": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98399": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "119.99947": "Theoretical m/z 120, Mass diff 0 (0 ppm), Formula C10", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.02284": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98396": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "168.96046": "Theoretical m/z 168.96118, Mass diff 0 (0 ppm), Formula C8H3Cl2", "180.98376": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96071": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93759": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87485": "Theoretical m/z 322.875019, Mass diff 0 (0.52 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "92", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.0073, 1335048.0], [73.51123, 663367.0], [74.01509, 1204484.0], [83.97615, 998969.0], [85.0073, 968546.0], [86.01511, 936857.0], [90.49174, 938040.0], [90.99562, 645830.0], [96.98392, 624273.0], [98.01512, 2406776.0], [99.0229, 635152.0], [107.97614, 1442993.0], [108.48004, 1052114.0], [108.98399, 4852882.0], [109.48563, 1050958.0], [109.9825, 3702698.0], [110.98102, 955794.0], [119.99947, 774392.0], [121.0073, 840742.0], [122.01508, 2094049.0], [123.02284, 876160.0], [125.96446, 2576642.0], [126.96302, 2626334.0], [127.96146, 787590.0], [131.97607, 1444228.0], [132.98396, 1355399.0], [133.97305, 811757.0], [134.98096, 660191.0], [143.95281, 6949772.0], [144.45444, 783555.0], [144.95129, 8602262.0], [145.45294, 1003153.0], [145.94981, 6544343.0], [146.015, 2706630.0], [146.94833, 1072226.0], [147.02284, 3247631.0], [148.03064, 1428140.0], [157.99167, 880584.0], [161.43727, 1004084.0], [161.93185, 812571.0], [162.43571, 1630895.0], [162.93036, 647704.0], [163.43433, 1031423.0], [168.96046, 708801.0], [179.9201, 936038.0], [180.91864, 1703436.0], [180.98376, 924600.0], [181.99162, 3164480.0], [182.9994, 3298858.0], [183.98872, 1449937.0], [184.99651, 991955.0], [203.92941, 801798.0], [205.92648, 847739.0], [215.9528, 576653.0], [216.96071, 1801653.0], [217.96841, 15290175.0], [218.95776, 1132590.0], [218.97171, 3016501.0], [219.96544, 9521972.0], [220.96875, 1373041.0], [221.96251, 1576848.0], [227.92937, 662560.0], [229.92647, 597331.0], [251.92946, 3722046.0], [252.93759, 3722838.0], [253.92647, 4167814.0], [254.9346, 3586176.0], [255.92349, 1614014.0], [256.9317, 1169147.0], [287.90616, 31820882.0], [288.90948, 4399560.0], [289.90314, 40485136.0], [290.90652, 5437886.0], [291.90018, 19605134.0], [292.9035, 2509861.0], [293.89728, 4191456.0], [322.87485, 2923034.0], [323.86426, 1060358.0], [324.87192, 4496002.0], [325.88031, 1103428.0], [326.86893, 2946534.0], [328.86588, 924025.0], [357.84381, 29869508.0], [358.84717, 3866049.0], [359.84076, 57028544.0], [360.84412, 7236262.0], [361.83771, 44783812.0], [362.84116, 5676280.0], [363.83475, 18634246.0], [364.83789, 2427742.0], [365.8316, 4302496.0], [366.83496, 572278.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01508": "Theoretical m/z 74.015103, Mass diff 0 (0.3 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "85.00725": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "97.00732": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.98394": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98392": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "137.03851": "Theoretical m/z 137.039125, Mass diff 0 (0 ppm), Formula C11H5", "140.90581": "Theoretical m/z 140.906558, Mass diff 0 (0 ppm), Formula C3Cl3", "142.94496": "Theoretical m/z 142.94553, Mass diff 0 (0 ppm), Formula C6HCl2", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.94475": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "178.92156": "Theoretical m/z 178.922208, Mass diff 0 (0 ppm), Formula C6H2Cl3", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "238.87964": "Theoretical m/z 238.875564, Mass diff -0.005 (0 ppm), Formula C5H4Cl5", "250.87978": "Theoretical m/z 250.875564, Mass diff -0.005 (0 ppm), Formula C6H4Cl5", "286.89822": "Theoretical m/z 286.89834, Mass diff 0 (0.42 ppm), SMILES *C=1C(*)=C(C(Cl)=C(Cl)C1Cl)C2=CC=CC(Cl)=C2, Annotation [C12H6Cl4-3H]+, Rule of HR True", "322.87491": "Theoretical m/z 322.875019, Mass diff 0 (0.34 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1C2=CC=CC(Cl)=C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "104", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "collision_energy": "70eV", "peaks_json": [[73.00728, 251454.0], [74.01508, 366070.0], [75.02293, 367961.0], [83.97616, 294491.0], [85.00725, 418892.0], [91.49953, 283128.0], [97.00732, 392521.0], [98.01509, 281507.0], [99.0229, 311640.0], [107.97608, 369111.0], [108.98394, 2181578.0], [109.48558, 387763.0], [109.98245, 1440639.0], [117.93705, 337337.0], [119.9761, 662423.0], [121.00717, 360073.0], [122.01502, 771255.0], [125.96442, 1266073.0], [126.4661, 469269.0], [126.96294, 1219177.0], [127.46696, 284794.0], [127.96144, 370956.0], [130.94495, 291081.0], [131.97609, 1442170.0], [132.98392, 280461.0], [133.97316, 427863.0], [137.03851, 291538.0], [140.90581, 244690.0], [141.93709, 752446.0], [142.94496, 411002.0], [143.95274, 3565736.0], [144.45436, 410113.0], [144.95126, 3051477.0], [145.4529, 489107.0], [145.94975, 2040617.0], [146.01498, 660408.0], [146.94827, 302051.0], [147.02278, 1216762.0], [148.03061, 1193733.0], [155.976, 686115.0], [156.98384, 241009.0], [160.9332, 479063.0], [161.43729, 318829.0], [161.93172, 885015.0], [162.43593, 434564.0], [162.93028, 514086.0], [163.43434, 281251.0], [165.937, 240996.0], [166.94475, 296857.0], [178.92156, 572332.0], [179.92006, 424405.0], [180.91855, 279969.0], [181.99159, 636678.0], [182.9994, 1461336.0], [183.98869, 498377.0], [184.99644, 448225.0], [193.96831, 312512.0], [201.91365, 313873.0], [216.96062, 658632.0], [217.96834, 8389829.0], [218.95766, 336845.0], [218.97162, 1529098.0], [219.96535, 5302854.0], [220.96874, 812624.0], [221.96239, 939484.0], [225.91354, 407466.0], [227.91072, 344461.0], [238.87964, 396996.0], [250.87978, 263145.0], [251.92937, 1710636.0], [252.93752, 1529643.0], [253.92641, 1861917.0], [254.93452, 1343625.0], [255.92345, 771049.0], [256.93155, 451566.0], [263.8877, 253133.0], [273.84851, 239282.0], [286.89822, 293085.0], [287.90607, 15321887.0], [288.90939, 2391700.0], [289.90305, 19137548.0], [290.9064, 2805571.0], [291.90012, 8967636.0], [292.90341, 1243676.0], [293.89719, 1968694.0], [294.90045, 260167.0], [321.86688, 456940.0], [322.87491, 830664.0], [323.86408, 1063280.0], [324.87186, 1337288.0], [325.87997, 909981.0], [326.8689, 909766.0], [327.87738, 399537.0], [328.86572, 300288.0], [357.84369, 12992713.0], [358.84708, 1856743.0], [359.84064, 23564186.0], [360.84399, 3399987.0], [361.83758, 18467184.0], [362.841, 2580178.0], [363.8346, 7369355.0], [364.83792, 1125528.0], [365.83151, 1612944.0], [366.83478, 258171.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00728": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00728": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00726": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "99.02293": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "108.984": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "121.00717": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "123.0229": "Theoretical m/z 123.023475, Mass diff 0 (0 ppm), Formula C10H3", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02284": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98384": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "178.92152": "Theoretical m/z 178.921665, Mass diff 0 (0.81 ppm), SMILES *C=1C(Cl)=CC=C(Cl)C1Cl, Annotation [C6H3Cl3-H]+, Rule of HR True", "180.96042": "Theoretical m/z 180.96118, Mass diff 0 (0 ppm), Formula C9H3Cl2", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "204.96062": "Theoretical m/z 204.96118, Mass diff 0 (0 ppm), Formula C11H3Cl2", "216.96068": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "252.93761": "Theoretical m/z 252.937858, Mass diff 0 (0 ppm), Formula C12H4Cl3", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "97", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "collision_energy": "70eV", "peaks_json": [[73.00728, 2001439.0], [73.5112, 888113.0], [74.0151, 1842665.0], [83.97616, 1526535.0], [85.00728, 1628015.0], [86.01511, 1366227.0], [90.49174, 1248544.0], [90.99564, 830658.0], [91.49023, 894521.0], [97.00726, 917867.0], [98.01511, 3617165.0], [99.02293, 870585.0], [107.9761, 2254180.0], [108.48005, 1358138.0], [108.984, 7655590.0], [109.4786, 1433628.0], [109.98252, 5312850.0], [110.981, 1364056.0], [119.97611, 1175901.0], [121.00717, 1206170.0], [122.01506, 3341147.0], [123.0229, 1207866.0], [125.96448, 4264626.0], [126.963, 3894158.0], [127.96148, 1312804.0], [131.97615, 2122677.0], [132.98395, 2094210.0], [133.97311, 1194141.0], [134.981, 1058660.0], [143.95281, 9675491.0], [144.45444, 1069360.0], [144.95131, 12390048.0], [145.45296, 1478164.0], [145.9498, 9017158.0], [146.01502, 3783948.0], [146.94832, 1226440.0], [147.02284, 4203972.0], [148.03068, 2326924.0], [155.97601, 847179.0], [156.98384, 888677.0], [157.99176, 1209532.0], [160.9332, 1034838.0], [161.43747, 884724.0], [161.93181, 1728172.0], [162.4357, 1288316.0], [162.93034, 1094655.0], [163.43446, 823267.0], [168.9418, 1008663.0], [178.92152, 917980.0], [179.92004, 2443621.0], [180.91858, 3005291.0], [180.96042, 1552710.0], [181.9171, 899890.0], [181.99164, 4571687.0], [182.9994, 5260609.0], [183.98871, 1973912.0], [184.99644, 1452372.0], [204.96062, 874804.0], [205.92647, 841973.0], [215.95279, 1051354.0], [216.96068, 2733484.0], [217.9684, 22377460.0], [218.95779, 1576934.0], [218.97174, 4294898.0], [219.96542, 14193202.0], [220.96875, 2031920.0], [221.96251, 2304943.0], [227.92946, 916763.0], [229.9265, 891234.0], [251.92946, 5269947.0], [252.93761, 5308805.0], [253.92647, 5806923.0], [254.93456, 5061928.0], [255.92364, 2290014.0], [256.93173, 1722982.0], [287.90616, 45088884.0], [288.90945, 6196442.0], [289.90314, 59052752.0], [290.90646, 7574166.0], [291.90018, 28169676.0], [292.90353, 3448884.0], [293.89725, 5903061.0], [322.87488, 3360516.0], [323.86414, 1393039.0], [324.87201, 5498215.0], [325.88, 1072410.0], [326.86902, 3467760.0], [328.86612, 1026676.0], [357.84381, 42607844.0], [358.84717, 5473458.0], [359.84076, 82236640.0], [360.84412, 9960571.0], [361.83771, 65406020.0], [362.8411, 8307757.0], [363.83472, 27444266.0], [364.83804, 3473612.0], [365.83157, 6450292.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00726": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "74.01509": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.00727": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01511": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "108.98396": "Theoretical m/z 108.983957, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "132.98395": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "147.02278": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98393": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "182.9994": "Theoretical m/z 183.000153, Mass diff 0 (0 ppm), Formula C12H4Cl", "216.96062": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "collision_energy": "70eV", "peaks_json": [[73.00726, 154588.0], [73.51115, 91322.0], [74.01509, 134361.0], [83.97617, 98881.0], [85.00727, 170146.0], [86.01511, 102755.0], [90.49174, 89333.0], [98.01509, 225434.0], [107.9761, 167810.0], [108.98396, 759054.0], [109.47864, 122336.0], [109.98246, 518143.0], [110.98093, 103489.0], [122.01506, 144111.0], [125.96446, 384918.0], [126.96297, 218407.0], [127.9615, 97388.0], [132.98395, 173538.0], [133.97313, 114920.0], [134.98091, 80850.0], [143.95276, 815390.0], [144.95126, 946592.0], [145.45296, 135219.0], [145.94977, 711756.0], [146.01497, 302571.0], [146.94824, 145203.0], [147.02278, 427874.0], [148.03062, 155194.0], [155.976, 94804.0], [156.98393, 95909.0], [161.93175, 198254.0], [179.92004, 163013.0], [180.91862, 247130.0], [180.98372, 123165.0], [181.99158, 243818.0], [182.9994, 485271.0], [215.95264, 95630.0], [216.96062, 199742.0], [217.96837, 1874667.0], [219.96538, 1460507.0], [221.96242, 234049.0], [227.92929, 97301.0], [251.9294, 481983.0], [252.93759, 283269.0], [253.92644, 248543.0], [254.93457, 392285.0], [255.9236, 147868.0], [256.93167, 91341.0], [287.9061, 4360092.0], [289.90308, 5085083.0], [291.90015, 2231100.0], [292.90344, 100469.0], [293.89719, 614535.0], [324.87192, 131577.0], [326.86899, 86336.0], [357.84372, 3741015.0], [358.84705, 137305.0], [359.8407, 7998616.0], [360.84406, 219766.0], [361.83765, 6181728.0], [362.84106, 418871.0], [363.83469, 2647986.0], [364.83792, 132998.0], [365.8316, 613472.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "inchi": "", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.00729": "Theoretical m/z 73.007825, Mass diff 0 (0 ppm), Formula C6H", "85.00726": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.01504": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "97.00728": "Theoretical m/z 97.007825, Mass diff 0 (0 ppm), Formula C8H", "108.98396": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "109.00729": "Theoretical m/z 109.007825, Mass diff 0 (0 ppm), Formula C9H", "121.0073": "Theoretical m/z 121.007825, Mass diff 0 (0 ppm), Formula C10H", "130.94495": "Theoretical m/z 130.94553, Mass diff 0 (0 ppm), Formula C5HCl2", "132.98389": "Theoretical m/z 132.984503, Mass diff 0 (0 ppm), Formula C8H2Cl", "142.94493": "Theoretical m/z 142.944986, Mass diff 0 (0.39 ppm), SMILES *C=1C=C(*)C(Cl)=C(Cl)C1, Annotation [C6H4Cl2-3H]+, Rule of HR True", "145.00717": "Theoretical m/z 145.007825, Mass diff 0 (0 ppm), Formula C12H", "147.02275": "Theoretical m/z 147.023475, Mass diff 0 (0 ppm), Formula C12H3", "156.98392": "Theoretical m/z 156.984503, Mass diff 0 (0 ppm), Formula C10H2Cl", "166.9449": "Theoretical m/z 166.94553, Mass diff 0 (0 ppm), Formula C8HCl2", "180.98372": "Theoretical m/z 180.984503, Mass diff 0 (0 ppm), Formula C12H2Cl", "216.96065": "Theoretical m/z 216.96118, Mass diff 0 (0 ppm), Formula C12H3Cl2", "250.92168": "Theoretical m/z 250.922208, Mass diff 0 (0 ppm), Formula C12H2Cl3", "286.89853": "Theoretical m/z 286.898886, Mass diff 0 (0 ppm), Formula C12H3Cl4", "356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=CC(Cl)=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "111", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "collision_energy": "70eV", "peaks_json": [[73.00729, 686542.0], [83.97612, 850771.0], [85.00726, 799356.0], [86.01504, 566243.0], [89.98778, 744837.0], [90.49172, 869000.0], [90.99555, 556373.0], [95.9761, 396846.0], [97.00728, 396039.0], [98.01509, 1184580.0], [107.4722, 377646.0], [107.97611, 1843994.0], [108.48001, 947860.0], [108.98396, 967585.0], [109.00729, 1650626.0], [109.47855, 465996.0], [109.97317, 377732.0], [119.97607, 965078.0], [121.0073, 645557.0], [122.01503, 1032812.0], [125.4605, 481384.0], [125.96442, 2729466.0], [126.45908, 832848.0], [126.96295, 3234580.0], [127.46458, 577505.0], [127.96147, 1035292.0], [130.94495, 446993.0], [131.97609, 1901284.0], [132.98389, 810102.0], [133.9731, 832827.0], [142.94493, 2009310.0], [143.94344, 3052032.0], [143.97606, 912445.0], [144.94199, 1849272.0], [145.00717, 602062.0], [146.01498, 2816083.0], [147.02275, 992037.0], [155.97592, 643607.0], [156.98392, 515365.0], [160.93323, 4261446.0], [161.43488, 527440.0], [161.93172, 5616810.0], [162.93024, 4427104.0], [163.43192, 385800.0], [163.92874, 1136300.0], [166.9449, 477973.0], [167.97598, 532801.0], [168.94173, 491041.0], [177.9138, 520576.0], [178.91214, 776584.0], [179.41621, 717685.0], [179.91071, 748976.0], [179.97597, 1560750.0], [180.41482, 687004.0], [180.90932, 467136.0], [180.98372, 739782.0], [181.99158, 2960392.0], [182.99484, 582080.0], [183.98863, 664792.0], [191.95254, 463413.0], [195.90207, 515974.0], [196.90053, 1237884.0], [197.89908, 1155779.0], [198.89745, 626518.0], [215.9527, 2484207.0], [216.96065, 2488143.0], [217.94972, 1323736.0], [218.95773, 1026709.0], [219.94688, 524760.0], [227.9294, 381561.0], [250.92168, 860071.0], [251.92937, 11578834.0], [252.93257, 1989226.0], [253.92639, 11297232.0], [254.92964, 1216110.0], [255.92346, 3549350.0], [256.92673, 384236.0], [257.9205, 422028.0], [263.88754, 408944.0], [285.89041, 1803433.0], [286.89853, 2707007.0], [287.88751, 2580656.0], [288.89554, 3512341.0], [289.88452, 658130.0], [290.89258, 1751022.0], [291.88159, 554055.0], [292.8895, 424499.0], [321.86694, 17859912.0], [322.87021, 1279525.0], [323.86392, 30706872.0], [324.86725, 930191.0], [325.86093, 19753512.0], [326.8642, 1665235.0], [327.858, 6149699.0], [329.8551, 1037769.0], [356.83582, 1109290.0], [357.84363, 755315.0], [358.83286, 2486036.0], [360.83002, 2171418.0], [361.83694, 707133.0], [362.82703, 994409.0], [391.8049, 14021705.0], [392.80823, 2225136.0], [393.8017, 37165104.0], [395.79868, 35567436.0], [396.80209, 2538994.0], [397.79565, 18712486.0], [398.79907, 1073375.0], [399.79269, 5893396.0], [400.79611, 756458.0], [401.78964, 1083357.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03073": "Theoretical m/z 76.03075, Mass diff 0 (0.27 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-4H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.0464": "Theoretical m/z 78.046401, Mass diff 0 (0.01 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06198": "Theoretical m/z 92.062048, Mass diff 0 (0.74 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "102.04638": "Theoretical m/z 102.046404, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-6H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062054, Mass diff 0 (0.06 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "106.07764": "Theoretical m/z 106.077704, Mass diff 0 (0.6 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-2H]+, Rule of HR False", "107.08547": "Theoretical m/z 107.085529, Mass diff 0 (0.55 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05417": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08539": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10109": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0961": "Theoretical m/z 125.09609, Mass diff 0 (0.08 ppm), SMILES *OC(C(=C(*)CC#C)C)C*, Annotation [C8H12O+H]+, Rule of HR True", "128.06197": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05704": "Theoretical m/z 132.056967, Mass diff 0 (0.55 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06474": "Theoretical m/z 133.064792, Mass diff 0 (0.39 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07254": "Theoretical m/z 134.072617, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.08041": "Theoretical m/z 135.080442, Mass diff 0 (0.24 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O+H]+, Rule of HR True", "141.06972": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.09091": "Theoretical m/z 153.091001, Mass diff 0 (0.6 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True", "183.08006": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O"}, "num_peaks": "55", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "collision_energy": "70eV", "peaks_json": [[73.0468, 3485.0], [76.03073, 1644.0], [77.03854, 32650.0], [78.0464, 7447.0], [78.91778, 2961.0], [79.05421, 56670.0], [80.05754, 4737.0], [80.91573, 2058.0], [81.06987, 117038.0], [82.07319, 7959.0], [91.05422, 23102.0], [92.06198, 2986.0], [93.06988, 14246.0], [94.04131, 2323.0], [95.08552, 28791.0], [102.04638, 1524.0], [103.05421, 25609.0], [104.06206, 3414.0], [105.06987, 34198.0], [106.07764, 5773.0], [107.08547, 6811.0], [108.09332, 1405.0], [109.1012, 2065.0], [115.05417, 4875.0], [119.08539, 3852.0], [121.10109, 9429.0], [123.11674, 131100.0], [124.12013, 13878.0], [125.0961, 2212.0], [128.06197, 3102.0], [131.08553, 2737.0], [132.05704, 3447.0], [133.06474, 6882.0], [134.07254, 7743.0], [135.08041, 1973.0], [141.06972, 2602.0], [147.06545, 2056.0], [151.024, 3887.0], [152.06171, 2474.0], [153.0033, 2716.0], [153.09091, 9960.0], [155.08537, 1426.0], [168.11444, 4821.0], [183.08006, 1611.0], [192.98, 1683.0], [193.04964, 3039.0], [208.03142, 1634.0], [209.01143, 4096.0], [221.08415, 2379.0], [265.01968, 1850.0], [281.05096, 1431.0], [361.02612, 1588.0], [401.05399, 2560.0], [415.10605, 1637.0], [549.16034, 1658.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046401, Mass diff 0 (0.25 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-2H]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "89.03858": "Theoretical m/z 89.038573, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-5H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062048, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-2H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069873, Mass diff 0 (0.5 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "96.0933": "Theoretical m/z 96.093352, Mass diff 0 (0.54 ppm), SMILES *C(C=C(C)C)C(*)(*)C, Annotation [C7H14-2H]+, Rule of HR False", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "104.06204": "Theoretical m/z 104.062054, Mass diff 0 (0.13 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-4H]+, Rule of HR False", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085529, Mass diff 0 (0.27 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-H]+, Rule of HR True", "108.09332": "Theoretical m/z 108.09335, Mass diff 0 (0.27 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10115": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05972": "Theoretical m/z 125.059703, Mass diff 0 (0.13 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.05708": "Theoretical m/z 132.056967, Mass diff 0 (0.85 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06479": "Theoretical m/z 133.064792, Mass diff 0 (0.02 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O-H]+, Rule of HR True", "134.07256": "Theoretical m/z 134.072617, Mass diff 0 (0.43 ppm), SMILES *C1C(=C(C(=O)C1)CC#C)C, Annotation [C9H10O]+, Rule of HR False", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "145.06476": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.09096": "Theoretical m/z 153.091001, Mass diff 0 (0.27 ppm), SMILES *C(=O)OC(C(=C(*)CC#C)C)C*, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "64", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "collision_energy": "70eV", "peaks_json": [[77.03857, 29518.0], [78.04642, 7631.0], [78.91779, 1802.0], [79.05423, 56765.0], [81.06989, 100583.0], [82.07321, 7537.0], [83.08548, 2844.0], [89.03858, 1418.0], [91.05425, 21011.0], [92.06204, 1650.0], [93.06992, 10489.0], [93.94123, 1736.0], [95.08554, 30522.0], [96.0933, 1893.0], [103.05423, 21984.0], [104.06204, 3310.0], [105.0699, 26431.0], [106.07321, 5806.0], [107.0855, 5804.0], [108.09332, 1848.0], [109.10122, 5441.0], [115.05421, 1417.0], [118.07763, 1419.0], [119.08559, 2463.0], [121.10115, 10034.0], [123.11678, 115400.0], [124.12021, 14638.0], [125.05972, 2925.0], [125.13243, 1409.0], [128.06198, 1960.0], [129.06984, 1221.0], [131.08556, 1872.0], [132.05708, 3865.0], [133.01358, 1281.0], [133.06479, 7864.0], [134.07256, 7547.0], [135.1167, 1294.0], [138.98785, 1304.0], [145.06476, 1588.0], [149.04478, 2719.0], [150.04439, 1243.0], [151.02402, 1378.0], [151.04156, 1492.0], [153.09096, 6850.0], [154.09404, 1629.0], [155.08533, 1206.0], [167.05531, 1414.0], [168.11443, 4174.0], [173.94962, 1526.0], [194.99611, 1534.0], [211.06036, 3222.0], [221.08429, 2537.0], [227.02205, 2978.0], [229.00137, 1221.0], [239.09489, 2157.0], [281.05093, 2444.0], [283.0304, 7340.0], [295.10284, 1200.0], [299.06155, 2721.0], [327.03543, 2045.0], [341.0874, 3375.0], [360.02823, 1600.0], [387.00201, 1986.0], [490.1243, 1179.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077698, Mass diff 0 (0.12 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06204": "Theoretical m/z 92.062051, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "96.0934": "Theoretical m/z 96.093352, Mass diff 0 (0.5 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-2H]+, Rule of HR False", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "99.11684": "Theoretical m/z 99.116827, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14+H]+, Rule of HR True", "102.0464": "Theoretical m/z 102.046398, Mass diff 0 (0.02 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054223, Mass diff 0 (0.13 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "105.06991": "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.0855": "Theoretical m/z 107.085527, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10118": "Theoretical m/z 109.101175, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.11683": "Theoretical m/z 111.116825, Mass diff 0 (0.05 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "113.13242": "Theoretical m/z 113.132475, Mass diff 0 (0.48 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16+H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06983": "Theoretical m/z 117.069873, Mass diff 0 (0.37 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "121.06471": "Theoretical m/z 121.064792, Mass diff 0 (0.68 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.13243": "Theoretical m/z 125.132475, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16+H]+, Rule of HR True", "127.05419": "Theoretical m/z 127.054229, Mass diff 0 (0.31 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "127.14809": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "139.05428": "Theoretical m/z 139.054229, Mass diff 0 (0.37 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.0648": "Theoretical m/z 145.064798, Mass diff 0 (0.02 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.072623, Mass diff 0 (0.43 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "153.06976": "Theoretical m/z 153.069869, Mass diff 0 (0.71 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06473": "Theoretical m/z 157.064792, Mass diff 0 (0.4 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "279.17487": "Theoretical m/z 279.17489, Mass diff -0.001 (0 ppm), Formula C20H23O"}, "num_peaks": "74", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "collision_energy": "70eV", "peaks_json": [[70.07769, 3510.0], [71.08552, 21197.0], [73.04678, 4767.0], [77.03856, 8628.0], [78.04642, 5465.0], [79.05422, 23285.0], [80.06203, 1944.0], [80.91578, 1887.0], [81.06989, 96153.0], [82.0732, 7502.0], [83.0855, 23717.0], [84.09337, 2735.0], [85.10119, 24189.0], [86.10468, 2479.0], [89.03863, 2639.0], [91.05424, 36454.0], [92.06204, 4145.0], [93.06994, 8173.0], [95.08553, 26969.0], [96.0934, 2220.0], [97.10121, 4761.0], [99.11684, 4921.0], [102.0464, 3306.0], [103.05421, 3584.0], [105.06991, 6015.0], [107.0855, 7005.0], [109.10118, 7318.0], [110.10897, 6989.0], [111.11683, 5002.0], [113.13242, 3659.0], [115.05422, 47963.0], [116.05765, 8746.0], [117.06983, 8991.0], [118.07777, 2249.0], [121.06471, 8312.0], [123.11678, 83964.0], [124.12018, 9484.0], [125.13243, 2098.0], [127.05419, 4706.0], [127.14809, 2727.0], [128.06203, 177502.0], [129.06982, 31044.0], [130.07781, 2865.0], [139.05428, 4981.0], [141.06978, 38413.0], [142.07774, 12383.0], [143.08548, 134305.0], [144.08881, 15731.0], [145.0648, 6924.0], [146.07256, 2016.0], [151.02396, 2692.0], [152.06186, 2647.0], [153.06976, 4249.0], [155.06021, 13523.0], [157.06473, 5177.0], [165.06975, 1897.0], [166.07332, 3661.0], [170.07254, 5459.0], [171.08034, 39488.0], [172.08814, 23004.0], [184.0881, 2283.0], [191.00064, 5279.0], [207.03218, 3478.0], [210.01092, 2131.0], [223.06355, 3839.0], [239.09477, 5068.0], [268.97839, 1807.0], [279.17487, 3177.0], [281.05112, 4049.0], [285.0094, 2923.0], [285.07959, 2107.0], [299.06152, 4915.0], [355.06982, 4485.0], [359.02862, 3360.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03077": "Theoretical m/z 76.030753, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04644": "Theoretical m/z 78.046403, Mass diff 0 (0.48 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04916": "Theoretical m/z 83.049139, Mass diff 0 (0.25 ppm), SMILES *C1=COC(=C1)C*, Annotation [C5H6O+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062051, Mass diff 0 (0.65 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8]+, Rule of HR False", "93.06996": "Theoretical m/z 93.069876, Mass diff 0 (0.91 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8+H]+, Rule of HR True", "94.04138": "Theoretical m/z 94.041313, Mass diff 0 (0.71 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "102.04643": "Theoretical m/z 102.046398, Mass diff 0 (0.31 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-3H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.062048, Mass diff 0 (0.4 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C(*)(*)CC=1C=CC=CC1, Annotation [C8H10-H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10123": "Theoretical m/z 109.101175, Mass diff 0 (0.51 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "117.06988": "Theoretical m/z 117.069873, Mass diff 0 (0.06 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-H]+, Rule of HR True", "119.08554": "Theoretical m/z 119.085524, Mass diff 0 (0.14 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10+H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.064792, Mass diff 0 (0.15 ppm), SMILES *OC(*)(*)CC=1C=CC=CC1, Annotation [C8H10O-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05415": "Theoretical m/z 127.054229, Mass diff 0 (0.62 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-5H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "139.05429": "Theoretical m/z 139.054229, Mass diff 0 (0.44 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-5H]+, Rule of HR True", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "145.06479": "Theoretical m/z 145.064798, Mass diff 0 (0.05 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True", "146.07268": "Theoretical m/z 146.072623, Mass diff 0 (0.39 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-2H]+, Rule of HR False", "147.08026": "Theoretical m/z 147.080448, Mass diff 0 (1.28 ppm), SMILES *C=C(OC(*)*)CC=1C=CC=CC1, Annotation [C10H12O-H]+, Rule of HR True", "151.11166": "Theoretical m/z 151.111744, Mass diff 0 (0.55 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.069869, Mass diff 0 (0.52 ppm), SMILES *C=C(C=C(*)CC=1C=CC=CC1)C*, Annotation [C12H14-5H]+, Rule of HR True", "157.06483": "Theoretical m/z 157.064792, Mass diff 0 (0.24 ppm), SMILES *C1=COC(=C1)CC=2C=CC=CC2, Annotation [C11H10O-H]+, Rule of HR True", "161.05974": "Theoretical m/z 161.059712, Mass diff 0 (0.17 ppm), SMILES *C=C(*)COC(=O)C(*)C(*)C=C(C)C, Annotation [C10H16O2-7H]+, Rule of HR True", "166.09874": "Theoretical m/z 166.098837, Mass diff 0 (0.59 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-2H]+, Rule of HR False", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True", "203.14313": "Theoretical m/z 203.14359, Mass diff 0 (0 ppm), Formula C14H19O", "279.17438": "Theoretical m/z 279.17489, Mass diff 0 (0 ppm), Formula C20H23O", "323.16406": "Theoretical m/z 323.164173, Mass diff 0 (0.35 ppm), SMILES *C(=CC1C(C(=O)OCC2=COC(=C2)CC=3C=CC=CC3)C1(C)C)C, Annotation [C21H24O3-H]+, Rule of HR True"}, "num_peaks": "59", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "collision_energy": "70eV", "peaks_json": [[76.03077, 6235.0], [77.0386, 12240.0], [78.04644, 15050.0], [79.05426, 82590.0], [80.05761, 11321.0], [81.06992, 335579.0], [82.07323, 21731.0], [83.04916, 29385.0], [89.03862, 15634.0], [91.05428, 124019.0], [92.06211, 14026.0], [93.06996, 23327.0], [94.04138, 10329.0], [95.08557, 69865.0], [102.04643, 12473.0], [103.05426, 8861.0], [104.06209, 7170.0], [105.06993, 16792.0], [107.08557, 19992.0], [109.10123, 7041.0], [110.10907, 13938.0], [115.05426, 157655.0], [116.05762, 25247.0], [117.06988, 27691.0], [119.08554, 11783.0], [121.06481, 8628.0], [121.10121, 29752.0], [123.11682, 327467.0], [124.12019, 31329.0], [126.0463, 7522.0], [127.05415, 17997.0], [128.06206, 570465.0], [129.06545, 101824.0], [139.05429, 12926.0], [141.06987, 120877.0], [142.07777, 39941.0], [143.08553, 382121.0], [144.08888, 54648.0], [145.06479, 32280.0], [146.07268, 5936.0], [147.06563, 14518.0], [147.08026, 8246.0], [149.04482, 6220.0], [151.11166, 5992.0], [152.062, 14102.0], [153.06979, 5850.0], [155.06035, 34942.0], [157.06483, 17003.0], [161.05974, 5743.0], [166.09874, 14167.0], [170.07251, 10417.0], [171.08035, 112530.0], [172.08826, 62862.0], [203.14313, 10474.0], [207.03226, 8127.0], [239.09486, 13133.0], [279.17438, 14067.0], [285.00973, 6077.0], [323.16406, 7549.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07772": "Theoretical m/z 70.077698, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10]+, Rule of HR False", "77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05423": "Theoretical m/z 79.054223, Mass diff 0 (0.08 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062048, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "82.07771": "Theoretical m/z 82.077698, Mass diff 0 (0.14 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10]+, Rule of HR False", "83.08552": "Theoretical m/z 83.085524, Mass diff 0 (0.04 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10+H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04131": "Theoretical m/z 106.041317, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-4H]+, Rule of HR False", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05692": "Theoretical m/z 108.056967, Mass diff 0 (0.44 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08527": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "183.08028": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "225.11238": "Theoretical m/z 225.112684, Mass diff 0 (0 ppm), Formula C12H17O4", "282.05084": "Theoretical m/z 282.055503, Mass diff 0.004 (0 ppm), Formula C19H8NO2"}, "num_peaks": "41", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "collision_energy": "70eV", "peaks_json": [[70.07772, 3204.0], [77.03857, 16516.0], [78.91779, 3265.0], [79.05423, 3114.0], [80.06206, 11895.0], [80.91577, 6056.0], [82.07771, 7123.0], [83.08552, 6697.0], [91.05425, 15744.0], [93.06992, 14017.0], [93.94128, 3024.0], [95.08553, 9494.0], [105.06993, 12040.0], [106.04131, 2863.0], [107.04915, 18566.0], [108.05692, 11930.0], [109.10126, 5001.0], [121.06472, 7453.0], [123.1168, 10641.0], [128.06204, 3733.0], [135.04404, 32272.0], [153.06984, 2976.0], [155.08527, 4164.0], [164.07051, 278034.0], [165.07387, 29044.0], [167.05531, 3470.0], [183.08028, 15423.0], [211.00819, 4021.0], [211.06033, 5791.0], [225.04283, 13760.0], [225.11238, 4767.0], [226.04178, 4429.0], [227.0221, 5511.0], [229.00142, 4649.0], [239.09482, 2864.0], [265.01965, 3277.0], [266.99908, 6288.0], [281.05106, 3075.0], [282.05084, 3896.0], [359.02835, 3395.0], [360.02795, 3051.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "80.06209": "Theoretical m/z 80.062048, Mass diff 0 (0.52 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-2H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.05698": "Theoretical m/z 108.056967, Mass diff 0 (0.12 ppm), SMILES *C(=O)C1=C(*)CCCC1, Annotation [C7H10O-2H]+, Rule of HR False", "120.0808": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "121.10122": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "136.0394": "Theoretical m/z 136.0393, Mass diff 0 (0.73 ppm), SMILES *C=1C(=O)N(*)C(=O)C1CCC*, Annotation [C7H9NO2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True", "167.0855": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11"}, "num_peaks": "22", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "collision_energy": "70eV", "peaks_json": [[77.0386, 85960.0], [79.05426, 185780.0], [80.06209, 39322.0], [81.06992, 238572.0], [82.07327, 18511.0], [91.05428, 70720.0], [93.06995, 81922.0], [94.04137, 19517.0], [95.08556, 74522.0], [105.06994, 26822.0], [107.04917, 218032.0], [108.05698, 47704.0], [120.0808, 17837.0], [121.10122, 38092.0], [123.11681, 214163.0], [124.12022, 18323.0], [135.04407, 149140.0], [136.0394, 27262.0], [164.07054, 1199881.0], [165.07394, 163046.0], [167.0855, 14565.0], [182.10455, 14693.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "inchi": "", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=CC(*)=C1C, Annotation [C7H8-H]+, Rule of HR True", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "153.06981": "Theoretical m/z 153.069873, Mass diff 0 (0.41 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1*, Annotation [C12H10-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "176.06198": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "178.07765": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "21", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "collision_energy": "70eV", "peaks_json": [[77.03857, 56682.0], [91.05428, 100368.0], [115.05423, 122107.0], [127.03537, 55190.0], [139.05417, 57087.0], [141.05103, 322726.0], [152.062, 292204.0], [153.06981, 394468.0], [154.07318, 73353.0], [164.062, 117682.0], [165.06984, 3238298.0], [166.07752, 3989494.0], [167.08099, 657728.0], [168.08434, 59478.0], [176.06198, 72465.0], [178.07765, 460872.0], [179.08542, 552822.0], [180.0932, 388519.0], [181.10103, 5209914.0], [182.10442, 725352.0], [183.10777, 59089.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04913": "Theoretical m/z 83.049142, Mass diff 0 (0.15 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093352, Mass diff 0 (0.1 ppm), SMILES *C(C)(C)C(*)(C)C, Annotation [C6H14-2H]+, Rule of HR False", "88.03075": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "103.04164": "Theoretical m/z 103.042199, Mass diff 0 (0 ppm), Formula C7H5N", "109.06481": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=O)C1C(*)(C)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "123.0804": "Theoretical m/z 123.08099, Mass diff 0 (0 ppm), Formula C8H11O", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "127.05423": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06464": "Theoretical m/z 169.064792, Mass diff 0 (0.9 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.0573": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.06494": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06497": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05971": "Theoretical m/z 197.059701, Mass diff 0 (0.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06734": "Theoretical m/z 198.067526, Mass diff 0 (0.94 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07568": "Theoretical m/z 208.075687, Mass diff 0 (0.03 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False", "290.15393": "Theoretical m/z 290.154489, Mass diff 0 (0 ppm), Formula C20H20NO", "304.16953": "Theoretical m/z 304.170139, Mass diff 0 (0 ppm), Formula C21H22NO", "334.14356": "Theoretical m/z 334.143757, Mass diff 0 (0.59 ppm), SMILES *C1(C)C(C(=O)OC(C#N)C=2C=CC=C(OC=3C=CC=CC3)C2)C1(C)C, Annotation [C21H21NO3-H]+, Rule of HR True", "349.16678": "Theoretical m/z 349.167237, Mass diff 0 (1.31 ppm), SMILES N#CC(OC(=O)C1C(C)(C)C1(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C22H23NO3]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "collision_energy": "70eV", "peaks_json": [[75.02606, 21733.0], [76.03074, 29588.0], [77.03857, 105064.0], [78.04642, 27807.0], [79.05424, 69907.0], [81.06988, 63172.0], [83.04913, 171589.0], [84.09336, 60414.0], [88.03075, 28879.0], [89.03857, 32140.0], [91.05426, 46676.0], [93.06992, 20062.0], [94.04134, 21484.0], [95.08555, 196618.0], [97.1012, 651080.0], [98.10455, 46424.0], [103.04164, 30056.0], [109.06481, 20103.0], [114.03384, 84286.0], [115.05422, 147127.0], [116.04945, 105405.0], [123.0804, 87746.0], [125.09609, 349595.0], [126.0994, 27717.0], [127.05423, 26839.0], [139.0542, 55523.0], [140.04935, 33649.0], [141.06982, 234500.0], [142.07312, 31073.0], [151.02402, 50197.0], [152.06195, 372541.0], [153.06973, 218476.0], [154.07329, 44228.0], [155.0603, 40137.0], [165.06982, 21401.0], [167.05533, 74360.0], [168.05702, 57491.0], [169.06464, 131102.0], [170.06793, 20079.0], [177.0573, 21624.0], [178.06494, 48570.0], [179.06027, 46954.0], [180.08066, 340758.0], [181.06464, 1984242.0], [182.06801, 282913.0], [183.08025, 39950.0], [190.06497, 31057.0], [197.05971, 37224.0], [198.06734, 23097.0], [206.05997, 122488.0], [207.03224, 40348.0], [207.06775, 61437.0], [208.07568, 119643.0], [209.08347, 322968.0], [210.06744, 257220.0], [211.06042, 41834.0], [219.0679, 42983.0], [225.04282, 93236.0], [227.02205, 36968.0], [239.09485, 76553.0], [247.09908, 23685.0], [265.0733, 507390.0], [266.07654, 85455.0], [290.15393, 29532.0], [299.06155, 100278.0], [304.16953, 40606.0], [334.14356, 86672.0], [349.16678, 32043.0], [359.02826, 32863.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08557": "Theoretical m/z 71.085524, Mass diff 0 (0.65 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08548": "Theoretical m/z 83.085529, Mass diff 0 (0.59 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10121": "Theoretical m/z 85.101179, Mass diff 0 (0.36 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04649": "Theoretical m/z 90.046401, Mass diff 0 (0.99 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069876, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10124": "Theoretical m/z 97.101177, Mass diff 0 (0.65 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085527, Mass diff 0 (0.31 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10121": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06989": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05409": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06204": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05412": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06485": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06473": "Theoretical m/z 169.064792, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07252": "Theoretical m/z 182.072623, Mass diff 0 (0.56 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05969": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "235.11165": "Theoretical m/z 235.11229, Mass diff 0 (0 ppm), Formula C17H15O"}, "num_peaks": "62", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "collision_energy": "70eV", "peaks_json": [[71.08557, 2068.0], [73.04684, 3255.0], [74.01511, 2771.0], [77.03858, 17028.0], [78.04645, 6383.0], [79.05424, 34612.0], [80.06201, 2646.0], [81.06992, 139601.0], [82.07329, 10900.0], [83.08548, 4451.0], [85.10121, 3210.0], [89.03856, 20323.0], [90.04649, 3300.0], [91.05427, 21053.0], [93.06995, 12634.0], [94.04136, 2226.0], [95.08556, 28649.0], [97.10124, 3940.0], [105.06994, 10218.0], [107.08556, 8615.0], [109.10121, 5332.0], [115.05421, 24369.0], [116.062, 4087.0], [117.06989, 2007.0], [121.06476, 16522.0], [123.1168, 159763.0], [124.12017, 20311.0], [127.05409, 2537.0], [128.06204, 13877.0], [129.06984, 9809.0], [131.08556, 2872.0], [139.05412, 6769.0], [141.06985, 13690.0], [142.07776, 3222.0], [145.06485, 3199.0], [147.06561, 2715.0], [152.06195, 14319.0], [153.06979, 47488.0], [154.07768, 19145.0], [155.08546, 29344.0], [156.08885, 7023.0], [164.06192, 2460.0], [165.06982, 39600.0], [166.07314, 7208.0], [168.05693, 45313.0], [169.06473, 11368.0], [181.06467, 22646.0], [182.07252, 15465.0], [183.08037, 191193.0], [184.08824, 50440.0], [185.09148, 5285.0], [191.00078, 2084.0], [193.04996, 3269.0], [197.05969, 2005.0], [207.03229, 4256.0], [226.04187, 8326.0], [235.11165, 2640.0], [252.07819, 2175.0], [266.99912, 2135.0], [281.05112, 2430.0], [299.06162, 2428.0], [355.0697, 6142.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03859": "Theoretical m/z 89.038575, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "92.06212": "Theoretical m/z 92.062051, Mass diff 0 (0.75 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8]+, Rule of HR False", "93.06994": "Theoretical m/z 93.069876, Mass diff 0 (0.69 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8+H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.10126": "Theoretical m/z 97.101177, Mass diff 0 (0.86 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101175, Mass diff 0 (0.23 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05424": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "139.05417": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06483": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.10109": "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "169.06468": "Theoretical m/z 169.064792, Mass diff 0 (0.66 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.0726": "Theoretical m/z 182.072623, Mass diff 0 (0.12 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05942": "Theoretical m/z 197.060255, Mass diff 0 (0 ppm), Formula C13H9O2", "198.06747": "Theoretical m/z 198.067526, Mass diff 0 (0.28 ppm), SMILES *OCC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False"}, "num_peaks": "55", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "collision_energy": "70eV", "peaks_json": [[73.04681, 13420.0], [77.03858, 52518.0], [78.04643, 28011.0], [79.05424, 189951.0], [80.05762, 13406.0], [81.0699, 671296.0], [82.07324, 50495.0], [89.03859, 85456.0], [90.04642, 15755.0], [91.05425, 99517.0], [92.06212, 10222.0], [93.06994, 30829.0], [95.08554, 142619.0], [97.10126, 8682.0], [103.05421, 10791.0], [105.06992, 48131.0], [107.08554, 43491.0], [109.1012, 17047.0], [115.05424, 89082.0], [116.05759, 19074.0], [121.10118, 71248.0], [122.10449, 9420.0], [123.1168, 858460.0], [124.12022, 93773.0], [127.05424, 11767.0], [128.06203, 76050.0], [129.06982, 53668.0], [139.05417, 29552.0], [141.06985, 61809.0], [142.07764, 15454.0], [145.06483, 15527.0], [149.04478, 19722.0], [152.06195, 54945.0], [153.06978, 212194.0], [154.07761, 86475.0], [155.08539, 129738.0], [156.09328, 29425.0], [157.10109, 10623.0], [164.06201, 17449.0], [165.06981, 177375.0], [166.07312, 30136.0], [168.0569, 209911.0], [169.06468, 60402.0], [181.06467, 122415.0], [182.0726, 53973.0], [183.08034, 808940.0], [184.08366, 223484.0], [185.09157, 14542.0], [193.07591, 14464.0], [197.05942, 16694.0], [198.06747, 8806.0], [209.01154, 9507.0], [225.04285, 10057.0], [227.02208, 10678.0], [252.07805, 12081.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.04915": "Theoretical m/z 83.049142, Mass diff 0 (0.09 ppm), SMILES *C(=O)C(*)C(*)(C)C, Annotation [C5H10O-3H]+, Rule of HR True", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.062052, Mass diff 0 (0.2 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04136": "Theoretical m/z 94.041313, Mass diff 0 (0.5 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.06485": "Theoretical m/z 97.064789, Mass diff 0 (0.63 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "97.10121": "Theoretical m/z 97.101177, Mass diff 0 (0.34 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08554": "Theoretical m/z 107.085527, Mass diff 0 (0.12 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10122": "Theoretical m/z 109.101175, Mass diff 0 (0.42 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04412": "Theoretical m/z 111.044053, Mass diff 0 (0.6 ppm), SMILES *OC(=O)C1C(*)C1(C)C, Annotation [C6H10O2-3H]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04941": "Theoretical m/z 116.049472, Mass diff 0 (0.54 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11174": "Theoretical m/z 139.111738, Mass diff 0 (0.01 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06981": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09592": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0854": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.10655": "Theoretical m/z 167.106662, Mass diff 0 (0.67 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.05734": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07764": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06493": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06735": "Theoretical m/z 198.067526, Mass diff 0 (0.89 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "252.07782": "Theoretical m/z 252.078106, Mass diff 0 (1.14 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "69", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "collision_energy": "70eV", "peaks_json": [[76.0308, 4979.0], [77.03858, 42402.0], [78.04642, 8623.0], [79.05424, 98211.0], [80.0576, 11842.0], [81.0699, 373502.0], [82.07323, 20638.0], [83.04915, 9802.0], [88.03082, 3963.0], [89.03857, 5668.0], [91.05426, 45265.0], [92.06207, 4737.0], [93.06992, 40490.0], [94.04136, 6308.0], [95.08556, 86727.0], [96.08891, 8937.0], [97.06485, 11502.0], [97.10121, 13769.0], [103.05417, 4774.0], [105.06989, 23485.0], [107.08554, 19232.0], [109.10122, 12700.0], [111.04412, 4320.0], [114.03388, 14935.0], [115.05422, 30482.0], [116.04941, 10578.0], [119.08559, 5121.0], [121.10117, 99111.0], [122.10449, 10491.0], [123.11679, 378371.0], [124.12021, 39539.0], [126.04621, 3840.0], [139.05421, 13615.0], [139.11174, 22582.0], [140.04938, 5227.0], [141.06981, 30149.0], [142.07314, 6038.0], [149.09592, 5489.0], [151.02406, 13523.0], [152.06197, 84833.0], [153.06972, 47916.0], [154.07307, 9579.0], [155.06023, 7438.0], [155.0854, 7302.0], [165.06978, 4995.0], [167.05531, 23188.0], [167.10655, 23884.0], [168.05695, 20042.0], [169.0647, 25870.0], [170.06805, 3908.0], [177.05734, 4641.0], [178.07764, 9313.0], [179.0603, 5629.0], [180.08072, 42508.0], [181.06468, 253709.0], [182.06807, 37325.0], [190.06493, 6970.0], [197.05975, 11441.0], [198.06735, 4936.0], [206.06003, 26244.0], [207.03218, 16884.0], [207.06807, 15919.0], [208.03154, 8365.0], [209.08353, 41255.0], [210.08673, 6747.0], [211.0605, 5062.0], [226.04187, 4267.0], [252.07782, 10732.0], [299.06155, 4258.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "inchi": "", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.085529, Mass diff 0 (0.37 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "87.04401": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03074": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-H]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC1C(*)C1(C)C)C, Annotation [C8H14-3H]+, Rule of HR True", "109.10126": "Theoretical m/z 109.101175, Mass diff 0 (0.78 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "114.0338": "Theoretical m/z 114.033822, Mass diff 0 (0.2 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04938": "Theoretical m/z 116.049472, Mass diff 0 (0.8 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06481": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "127.05429": "Theoretical m/z 127.054775, Mass diff 0 (0 ppm), Formula C10H7", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.11171": "Theoretical m/z 139.111738, Mass diff 0 (0.2 ppm), SMILES *C(=CC1C(C(*)=O)C1(C)C)C, Annotation [C9H14O+H]+, Rule of HR True", "140.04938": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "149.09604": "Theoretical m/z 149.09664, Mass diff 0 (0 ppm), Formula C10H13O", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "167.10664": "Theoretical m/z 167.106662, Mass diff 0 (0.13 ppm), SMILES *OC(=O)C1C(C=C(C)C)C1(C)C, Annotation [C10H16O2-H]+, Rule of HR True", "169.06467": "Theoretical m/z 169.064792, Mass diff 0 (0.72 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.08545": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08026": "Theoretical m/z 183.080448, Mass diff 0 (1.03 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "190.06496": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05975": "Theoretical m/z 197.059701, Mass diff 0 (0.25 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06731": "Theoretical m/z 198.067526, Mass diff 0 (1.09 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.05997": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10205": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "252.07788": "Theoretical m/z 252.078106, Mass diff 0 (0.9 ppm), SMILES *C(*)C(=O)OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C16H16O3-4H]+, Rule of HR False"}, "num_peaks": "64", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "collision_energy": "70eV", "peaks_json": [[75.02611, 4378.0], [77.03859, 35509.0], [78.04643, 4554.0], [79.05425, 78019.0], [80.05759, 7270.0], [81.06992, 305071.0], [82.07324, 21961.0], [83.08556, 8374.0], [87.04401, 3452.0], [88.03074, 5432.0], [91.05428, 38140.0], [93.06995, 32349.0], [94.04137, 4757.0], [95.08556, 70935.0], [96.08889, 3834.0], [97.1012, 10088.0], [103.0542, 5766.0], [105.06992, 18854.0], [107.08553, 14383.0], [109.10126, 8980.0], [114.0338, 14910.0], [115.05424, 25587.0], [116.04938, 10372.0], [119.0855, 5175.0], [121.06481, 4597.0], [121.10118, 81102.0], [122.10458, 8481.0], [123.11681, 320912.0], [124.12022, 32617.0], [127.05429, 3815.0], [139.05426, 10204.0], [139.11171, 20968.0], [140.04938, 5273.0], [141.06984, 25699.0], [149.04482, 6578.0], [149.09604, 4960.0], [151.02403, 9407.0], [152.06198, 71352.0], [153.06979, 33407.0], [154.07314, 6561.0], [155.08548, 6155.0], [167.05533, 20198.0], [167.10664, 16279.0], [168.05704, 14904.0], [169.06467, 21256.0], [178.0649, 6974.0], [179.08545, 8206.0], [180.08069, 34821.0], [181.06468, 207550.0], [182.06816, 29384.0], [183.08026, 5955.0], [190.06496, 5926.0], [197.05975, 7559.0], [198.06731, 3217.0], [206.05997, 20629.0], [207.0323, 12998.0], [207.10205, 11773.0], [208.03143, 7608.0], [209.08356, 33809.0], [210.08681, 4434.0], [223.06329, 3229.0], [228.02113, 3623.0], [252.07788, 8357.0], [355.06982, 6181.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03861": "Theoretical m/z 77.038578, Mass diff 0 (0.42 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.05429": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06999": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04141": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03388": "Theoretical m/z 114.033822, Mass diff 0 (0.51 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04954": "Theoretical m/z 116.049472, Mass diff 0 (0.58 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08565": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.04408": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06988": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08559": "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "132.04445": "Theoretical m/z 132.044391, Mass diff 0 (0.44 ppm), SMILES *OC(C#N)C=1C=CC=C(*)C1, Annotation [C8H7NO-H]+, Rule of HR True", "133.06486": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07266": "Theoretical m/z 134.073165, Mass diff 0 (0 ppm), Formula C9H10O", "139.0542": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06993": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.06477": "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.06476": "Theoretical m/z 169.064792, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06155": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04094": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08055": "Theoretical m/z 183.080448, Mass diff 0 (0.56 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05983": "Theoretical m/z 197.059701, Mass diff 0 (0.65 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06772": "Theoretical m/z 198.067526, Mass diff 0 (0.98 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03586": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06018": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.06795": "Theoretical m/z 207.067862, Mass diff 0 (0.42 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-2H]+, Rule of HR False", "208.07593": "Theoretical m/z 208.075687, Mass diff 0 (1.17 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08366": "Theoretical m/z 209.083512, Mass diff 0 (0.71 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "451.1593": "Theoretical m/z 451.158967, Mass diff 0 (0.74 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(OC(F)F)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C26H23F2NO4]+, Rule of HR False"}, "num_peaks": "73", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "collision_energy": "70eV", "peaks_json": [[77.03861, 47578.0], [78.04647, 12606.0], [79.05428, 17752.0], [89.03862, 21908.0], [90.04646, 22093.0], [91.05431, 44702.0], [94.0414, 14884.0], [95.04922, 24032.0], [103.05429, 10637.0], [105.06999, 17936.0], [106.04141, 8249.0], [107.0492, 208568.0], [108.0525, 24633.0], [114.03388, 15984.0], [115.05429, 52515.0], [116.04954, 20987.0], [117.06991, 17562.0], [119.08565, 9800.0], [121.06486, 18386.0], [123.04408, 11835.0], [127.03095, 33413.0], [128.06209, 7807.0], [129.06988, 13217.0], [131.08559, 13625.0], [132.04445, 9814.0], [133.06486, 25170.0], [134.07266, 8643.0], [139.0542, 13285.0], [141.06993, 43487.0], [142.07774, 9875.0], [145.06477, 7872.0], [149.04489, 16185.0], [151.02416, 15217.0], [152.06204, 84996.0], [153.06985, 50974.0], [154.07765, 14273.0], [155.06035, 11997.0], [156.03812, 24124.0], [157.04596, 741528.0], [158.04932, 68372.0], [163.00771, 22953.0], [165.00484, 11601.0], [167.05547, 9069.0], [168.05705, 23979.0], [169.06476, 25196.0], [171.06155, 59081.0], [173.04094, 41608.0], [178.06508, 14396.0], [180.08073, 59033.0], [181.06477, 339918.0], [182.06821, 48509.0], [183.08055, 14893.0], [184.03307, 141135.0], [185.03645, 13253.0], [190.06508, 8658.0], [197.05983, 29711.0], [198.06772, 12695.0], [199.0929, 314386.0], [200.09628, 40481.0], [201.03586, 19271.0], [202.0388, 8323.0], [206.06018, 26498.0], [207.03235, 15731.0], [207.06795, 15243.0], [208.07593, 20273.0], [209.01166, 71986.0], [209.08366, 64899.0], [210.08688, 10189.0], [210.99083, 7675.0], [225.04298, 244372.0], [225.07846, 244219.0], [226.04186, 47316.0], [451.1593, 18375.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02608": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "90.04644": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "92.06208": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08556": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05427": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "114.03386": "Theoretical m/z 114.033822, Mass diff 0 (0.33 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06983": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06477": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.03618": "Theoretical m/z 134.036779, Mass diff 0 (0 ppm), Formula C8H6O2", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "169.03459": "Theoretical m/z 169.03124, Mass diff -0.004 (0 ppm), Formula C5H7F2O4", "169.06462": "Theoretical m/z 169.064792, Mass diff 0 (1.02 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "171.06145": "Theoretical m/z 171.062146, Mass diff 0 (0 ppm), Formula C9H9F2O", "173.04086": "Theoretical m/z 173.041411, Mass diff 0 (0 ppm), Formula C8H7F2O2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08017": "Theoretical m/z 183.080448, Mass diff 0 (1.52 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05974": "Theoretical m/z 197.059701, Mass diff 0 (0.2 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True", "201.03571": "Theoretical m/z 201.035785, Mass diff 0 (0.37 ppm), SMILES *OC(=O)C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C9H8F2O3-H]+, Rule of HR True", "206.06012": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08356": "Theoretical m/z 209.083512, Mass diff 0 (0.23 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "283.03043": "Theoretical m/z 283.035932, Mass diff 0.005 (0 ppm), Formula C20H5F2", "285.00973": "Theoretical m/z 285.014053, Mass diff 0.004 (0 ppm), Formula C22H2F", "299.06162": "Theoretical m/z 299.067232, Mass diff 0.005 (0 ppm), Formula C21H9F2"}, "num_peaks": "61", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "collision_energy": "70eV", "peaks_json": [[75.02608, 9835.0], [78.04642, 11877.0], [90.04644, 11871.0], [92.06208, 7175.0], [95.04919, 16920.0], [95.08556, 19345.0], [103.05427, 8719.0], [105.06992, 6626.0], [107.04916, 145936.0], [108.05249, 18718.0], [114.03386, 12011.0], [115.05424, 36857.0], [117.06983, 10023.0], [119.08559, 7378.0], [121.06478, 13114.0], [128.06198, 6557.0], [133.06477, 21167.0], [134.03618, 6817.0], [141.06984, 26395.0], [145.10106, 8976.0], [151.02406, 7548.0], [152.06195, 11820.0], [153.06979, 34890.0], [154.07327, 8230.0], [155.08554, 9240.0], [156.0379, 21817.0], [157.04588, 548015.0], [158.04922, 48818.0], [168.05705, 12295.0], [169.03459, 8562.0], [169.06462, 22589.0], [171.06145, 38776.0], [173.04086, 17505.0], [178.07767, 7732.0], [180.08067, 27264.0], [181.06467, 183257.0], [182.06808, 17540.0], [183.08017, 12481.0], [184.03294, 90567.0], [184.08815, 8372.0], [185.03638, 6447.0], [197.05974, 8016.0], [199.0928, 214037.0], [200.09621, 18311.0], [201.03571, 30565.0], [206.06012, 15284.0], [207.03229, 15547.0], [207.10191, 11469.0], [209.08356, 37763.0], [210.08676, 6151.0], [210.99084, 6629.0], [211.06044, 7976.0], [225.04286, 126499.0], [225.07837, 142583.0], [226.04186, 36572.0], [227.02212, 21444.0], [266.99918, 6939.0], [281.05106, 7481.0], [283.03043, 6404.0], [285.00973, 9335.0], [299.06162, 5597.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "88.03068": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03858": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04639": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "113.01526": "Theoretical m/z 113.015257, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(Cl)C=C1, Annotation [C6H5Cl+H]+, Rule of HR True", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06203": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06982": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08546": "Theoretical m/z 131.085519, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03087": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "140.04958": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.01009": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06975": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "165.06978": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.0569": "Theoretical m/z 168.056967, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.07259": "Theoretical m/z 170.072617, Mass diff 0 (0.16 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O]+, Rule of HR False", "171.00203": "Theoretical m/z 171.000153, Mass diff -0.002 (0 ppm), Formula C11H4Cl", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "180.08061": "Theoretical m/z 180.08078, Mass diff 0 (-0.94 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "190.06514": "Theoretical m/z 190.062994, Mass diff -0.003 (0 ppm), Formula C11H10O3", "197.05952": "Theoretical m/z 197.059701, Mass diff 0 (0.92 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06729": "Theoretical m/z 198.067526, Mass diff 0 (1.19 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06001": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04164": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "285.00961": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "419.1279": "Theoretical m/z 419.128266, Mass diff 0 (0.87 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "collision_energy": "70eV", "peaks_json": [[75.02608, 14592.0], [77.03857, 59264.0], [78.04643, 17589.0], [79.05424, 12359.0], [88.03068, 11536.0], [89.03858, 111874.0], [90.04639, 17455.0], [91.05426, 37782.0], [95.08555, 16786.0], [103.05421, 34196.0], [105.0699, 13386.0], [113.01526, 26712.0], [114.03378, 33206.0], [115.05422, 155035.0], [116.06203, 64961.0], [117.06986, 40815.0], [124.00746, 61833.0], [125.01525, 1120647.0], [126.01859, 112807.0], [127.01228, 363147.0], [128.06203, 41546.0], [129.06982, 15483.0], [131.08546, 12477.0], [139.03087, 90597.0], [140.04958, 12352.0], [141.01009, 65617.0], [141.06985, 132381.0], [143.00719, 13904.0], [147.03142, 35364.0], [151.02403, 31766.0], [152.00226, 300698.0], [152.06195, 132072.0], [153.06975, 77394.0], [153.99933, 56006.0], [154.07773, 15741.0], [155.0602, 16457.0], [165.06978, 15733.0], [167.06209, 205940.0], [168.0569, 58484.0], [169.03464, 41486.0], [169.06471, 162993.0], [170.0126, 11503.0], [170.07259, 35482.0], [171.00203, 11332.0], [178.0649, 17341.0], [179.06042, 13127.0], [180.08061, 85110.0], [181.06465, 479338.0], [182.06808, 69678.0], [190.06514, 11516.0], [197.05952, 60943.0], [198.06729, 29730.0], [206.06001, 44585.0], [207.03223, 29534.0], [207.06813, 23357.0], [208.03139, 26373.0], [209.01155, 16664.0], [209.08351, 115820.0], [210.08673, 22656.0], [223.06335, 12484.0], [225.04283, 602857.0], [225.07832, 590504.0], [226.04164, 90837.0], [285.00961, 12327.0], [419.1279, 30668.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06208": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08556": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "87.04416": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.03076": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03856": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04134": "Theoretical m/z 94.041313, Mass diff 0 (0.29 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.0934": "Theoretical m/z 96.0939, Mass diff 0 (0 ppm), Formula C7H12", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05428": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06204": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "109.10121": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03381": "Theoretical m/z 114.033822, Mass diff 0 (0.11 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06208": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06476": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "128.06198": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06985": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08563": "Theoretical m/z 131.085519, Mass diff 0 (0.85 ppm), SMILES *C1=CC=C(C=C1)C(*)C(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.03091": "Theoretical m/z 139.031453, Mass diff 0 (0 ppm), Formula C8H8Cl", "141.01016": "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06982": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "168.05696": "Theoretical m/z 168.056967, Mass diff 0 (0.04 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "179.08546": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "198.06732": "Theoretical m/z 198.067526, Mass diff 0 (1.04 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "206.06024": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10207": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "211.99058": "Theoretical m/z 211.990316, Mass diff -0.001 (0 ppm), Formula C12H3ClNO", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "226.04158": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0221": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "229.00133": "Theoretical m/z 229.005632, Mass diff 0.004 (0 ppm), Formula C13H6ClO2", "267.99817": "Theoretical m/z 267.995402, Mass diff -0.003 (0 ppm), Formula C18H3ClN", "283.03036": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "324.98624": "Theoretical m/z 324.984503, Mass diff -0.002 (0 ppm), Formula C24H2Cl", "341.01706": "Theoretical m/z 341.015803, Mass diff -0.002 (0 ppm), Formula C25H6Cl", "419.12869": "Theoretical m/z 419.128266, Mass diff 0 (1.01 ppm), SMILES N#CC(OC(=O)C(C1=CC=C(Cl)C=C1)C(C)C)C=2C=CC=C(OC=3C=CC=CC3)C2, Annotation [C25H22ClNO3]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "collision_energy": "70eV", "peaks_json": [[71.08554, 7711.0], [73.04681, 10862.0], [77.03858, 16299.0], [79.05424, 8628.0], [80.06208, 3330.0], [80.91576, 3133.0], [81.06988, 3747.0], [83.08556, 3097.0], [87.04416, 3656.0], [88.03076, 3573.0], [89.03856, 28448.0], [91.05426, 16170.0], [93.06995, 3924.0], [94.04134, 13047.0], [95.08552, 3618.0], [96.0934, 3031.0], [102.04642, 3711.0], [103.05428, 5490.0], [104.06204, 3832.0], [105.06993, 7059.0], [109.10121, 3341.0], [114.03381, 7158.0], [115.05422, 19832.0], [116.06208, 20080.0], [117.06985, 12445.0], [121.06476, 6311.0], [124.00743, 14435.0], [125.01526, 302741.0], [126.01864, 26226.0], [127.01229, 74137.0], [128.06198, 12554.0], [129.06985, 6061.0], [131.08563, 7320.0], [139.03091, 26390.0], [141.01016, 18461.0], [141.06985, 36405.0], [147.06546, 8247.0], [149.04478, 6476.0], [151.024, 9991.0], [152.00227, 4231.0], [152.06195, 30126.0], [153.00325, 3032.0], [153.06982, 19135.0], [153.99933, 13681.0], [154.0777, 7049.0], [155.08548, 5171.0], [165.06982, 5298.0], [166.0733, 3468.0], [167.06207, 54223.0], [168.05696, 14804.0], [169.03462, 36311.0], [169.05924, 21108.0], [179.08546, 4064.0], [180.08073, 15938.0], [181.06467, 111029.0], [182.06819, 8898.0], [183.0804, 6012.0], [191.00081, 5435.0], [192.97998, 3358.0], [196.97513, 10079.0], [197.05966, 7276.0], [198.06732, 7332.0], [206.06024, 6273.0], [207.10207, 3838.0], [208.0313, 7578.0], [209.08366, 10678.0], [210.08675, 5559.0], [211.99058, 3792.0], [223.06364, 3465.0], [225.04283, 148599.0], [225.07834, 87530.0], [226.04158, 29587.0], [227.0221, 15595.0], [228.02106, 6429.0], [229.00133, 8917.0], [251.00397, 3618.0], [265.01971, 5738.0], [267.99817, 3123.0], [283.03036, 11754.0], [324.98624, 3642.0], [341.01706, 3741.0], [419.12869, 8535.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03079": "Theoretical m/z 76.030753, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06211": "Theoretical m/z 80.062054, Mass diff 0 (0.7 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.0441": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04645": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04642": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06993": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.0414": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "107.04924": "Theoretical m/z 107.049141, Mass diff 0 (0.93 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "114.03397": "Theoretical m/z 114.033822, Mass diff 0 (1.29 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "116.062": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "120.05693": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06984": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.10121": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.10908": "Theoretical m/z 134.10955, Mass diff 0 (0 ppm), Formula C10H14", "135.11681": "Theoretical m/z 135.116821, Mass diff 0 (-0.08 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "139.05431": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "149.13249": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14793": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "153.06976": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "179.08551": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "179.96428": "Theoretical m/z 179.966016, Mass diff 0.001 (0 ppm), Formula C4H7BrNO2", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00044": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "197.05959": "Theoretical m/z 197.059701, Mass diff 0 (0.56 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.13219": "Theoretical m/z 197.133026, Mass diff 0 (0 ppm), Formula C15H17", "197.97476": "Theoretical m/z 197.97658, Mass diff 0.001 (0 ppm), Formula C4H9BrNO3", "206.06027": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.03137": "Theoretical m/z 208.033701, Mass diff 0.002 (0 ppm), Formula C7H15BrNO", "213.05748": "Theoretical m/z 213.055169, Mass diff -0.003 (0 ppm), Formula C13H9O3", "215.08551": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "215.98541": "Theoretical m/z 215.984744, Mass diff -0.001 (0 ppm), Formula C14O3", "226.04184": "Theoretical m/z 226.044266, Mass diff 0.002 (0 ppm), Formula C7H17BrNO2", "230.98068": "Theoretical m/z 230.980937, Mass diff 0 (0 ppm), Formula C12H8Br", "234.9727": "Theoretical m/z 234.975852, Mass diff 0.003 (0 ppm), Formula C11H8BrO", "248.98883": "Theoretical m/z 248.991502, Mass diff 0.002 (0 ppm), Formula C12H10BrO", "250.90617": "Theoretical m/z 250.906543, Mass diff 0 (1.49 ppm), SMILES *C1C(C=C(Br)Br)C1(C)C, Annotation [C7H10Br2-H]+, Rule of HR True", "252.98344": "Theoretical m/z 252.986417, Mass diff 0.002 (0 ppm), Formula C11H10BrO2", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "254.96288": "Theoretical m/z 254.965681, Mass diff 0.002 (0 ppm), Formula C10H8BrO3", "265.01978": "Theoretical m/z 265.022802, Mass diff 0.002 (0 ppm), Formula C13H14BrO", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2", "268.97842": "Theoretical m/z 268.981331, Mass diff 0.002 (0 ppm), Formula C11H10BrO3", "270.97528": "Theoretical m/z 270.975852, Mass diff 0 (0 ppm), Formula C14H8BrO", "279.07202": "Theoretical m/z 279.074838, Mass diff 0.002 (0 ppm), Formula C15H20Br", "285.00973": "Theoretical m/z 285.012631, Mass diff 0.002 (0 ppm), Formula C12H14BrO3", "286.00916": "Theoretical m/z 286.00788, Mass diff -0.002 (0 ppm), Formula C11H13BrNO3", "287.00653": "Theoretical m/z 287.007152, Mass diff 0 (0 ppm), Formula C15H12BrO", "300.06073": "Theoretical m/z 300.059916, Mass diff -0.001 (0 ppm), Formula C13H19BrNO2", "323.00699": "Theoretical m/z 323.007152, Mass diff 0 (0 ppm), Formula C18H12BrO", "324.98645": "Theoretical m/z 324.986417, Mass diff -0.001 (0 ppm), Formula C17H10BrO2", "327.99686": "Theoretical m/z 327.997316, Mass diff 0 (0 ppm), Formula C16H11BrNO2", "339.03857": "Theoretical m/z 339.038452, Mass diff -0.001 (0 ppm), Formula C19H16BrO", "341.01767": "Theoretical m/z 341.017717, Mass diff -0.001 (0 ppm), Formula C18H14BrO2", "343.99786": "Theoretical m/z 343.99223, Mass diff -0.006 (0 ppm), Formula C16H11BrNO3", "344.97632": "Theoretical m/z 344.970094, Mass diff -0.007 (0 ppm), Formula C10H19Br2O3", "345.97668": "Theoretical m/z 345.980599, Mass diff 0.003 (0 ppm), Formula C13H18Br2N", "355.06986": "Theoretical m/z 355.069752, Mass diff -0.001 (0 ppm), Formula C20H20BrO", "387.00247": "Theoretical m/z 387.002067, Mass diff -0.001 (0 ppm), Formula C22H12BrO2", "400.98492": "Theoretical m/z 400.981331, Mass diff -0.004 (0 ppm), Formula C22H10BrO3"}, "num_peaks": "144", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "collision_energy": "70eV", "peaks_json": [[73.04682, 6109.0], [74.04641, 4386.0], [74.97178, 1157.0], [76.03079, 4920.0], [77.03859, 15839.0], [79.05425, 3383.0], [79.92563, 1996.0], [80.06211, 2591.0], [80.91576, 2614.0], [81.92363, 3400.0], [85.1012, 4531.0], [87.0441, 1854.0], [88.95096, 1647.0], [89.0386, 5018.0], [89.95053, 1151.0], [90.04645, 893.0], [91.05428, 30144.0], [92.0621, 10288.0], [93.06994, 18118.0], [94.04137, 2501.0], [97.1012, 1073.0], [102.04642, 3174.0], [104.06209, 4116.0], [105.06993, 3640.0], [106.0414, 3391.0], [107.04924, 3037.0], [109.1012, 2807.0], [113.13238, 1370.0], [114.03397, 3197.0], [116.062, 3106.0], [117.01863, 3231.0], [120.05693, 1520.0], [128.06209, 3048.0], [129.06984, 2893.0], [133.01356, 2148.0], [133.10121, 2847.0], [134.10908, 971.0], [135.11681, 1928.0], [138.00792, 1124.0], [139.05431, 3624.0], [142.07771, 2077.0], [147.06555, 9190.0], [149.13249, 1731.0], [151.14793, 1058.0], [152.06206, 4040.0], [153.00334, 3192.0], [153.06976, 1741.0], [154.98259, 1623.0], [155.0855, 2016.0], [162.96991, 2227.0], [163.06074, 1642.0], [164.94897, 4087.0], [166.07318, 1655.0], [166.92834, 2539.0], [167.0554, 3177.0], [169.03461, 7625.0], [171.01392, 4434.0], [171.98817, 51678.0], [174.99394, 1043.0], [179.03442, 2660.0], [179.08551, 1281.0], [179.96428, 1900.0], [180.08067, 16942.0], [180.98013, 1804.0], [181.0647, 88628.0], [182.06799, 8941.0], [182.95955, 2271.0], [183.27495, 887.0], [184.0881, 943.0], [191.00095, 9064.0], [192.00044, 3494.0], [193.04985, 3576.0], [197.05959, 3886.0], [197.13219, 1585.0], [197.97476, 1910.0], [203.00092, 982.0], [206.06027, 4348.0], [207.03229, 40656.0], [208.03137, 5965.0], [209.0116, 5472.0], [209.08368, 2994.0], [212.06384, 4079.0], [213.00639, 2981.0], [213.05748, 1351.0], [215.08551, 1759.0], [215.98541, 2730.0], [221.08437, 4719.0], [222.08392, 2104.0], [223.02722, 1109.0], [224.02643, 1093.0], [226.04184, 8433.0], [229.00143, 10038.0], [230.98068, 1621.0], [234.9727, 1028.0], [240.0943, 1187.0], [248.98883, 1568.0], [250.90617, 6525.0], [252.90463, 24991.0], [252.98344, 2526.0], [254.90257, 8882.0], [254.96288, 1930.0], [265.01978, 5779.0], [266.01993, 3206.0], [266.99918, 13519.0], [267.0686, 2400.0], [267.99817, 4604.0], [268.97842, 5193.0], [270.97528, 2364.0], [271.02756, 1676.0], [279.07202, 2095.0], [285.00973, 1242.0], [285.07947, 5094.0], [286.00916, 2061.0], [287.00653, 2243.0], [295.10263, 1817.0], [300.06073, 4617.0], [302.05896, 985.0], [323.00699, 2381.0], [324.98645, 4040.0], [327.99686, 1275.0], [339.03857, 3477.0], [341.01767, 5920.0], [342.01788, 2554.0], [343.99786, 1644.0], [344.97632, 1961.0], [345.97668, 2638.0], [355.06986, 3949.0], [357.0657, 4465.0], [387.00247, 2777.0], [387.07144, 1639.0], [399.00595, 1401.0], [400.98492, 1093.0], [401.98511, 1228.0], [413.05759, 928.0], [415.10706, 2801.0], [416.10822, 2490.0], [429.08856, 3227.0], [430.08932, 2048.0], [431.08691, 2595.0], [432.08722, 1382.0], [447.34723, 2964.0], [475.07217, 3739.0], [475.14255, 2122.0], [504.10764, 1890.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "80.97361": "Theoretical m/z 80.973606, Mass diff 0 (0.05 ppm), SMILES *OP(*)(=O)O*, Annotation [H3O3P-H]+, Rule of HR True", "87.99484": "Theoretical m/z 87.995402, Mass diff 0 (0 ppm), Formula C3H3ClN", "90.99433": "Theoretical m/z 90.99434, Mass diff 0 (0.11 ppm), SMILES *P(*)(=O)OCC, Annotation [C2H7O2P-3H]+, Rule of HR True", "91.05423": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "113.97414": "Theoretical m/z 113.974666, Mass diff 0 (0 ppm), Formula C4HClNO", "119.08546": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "132.94806": "Theoretical m/z 132.945924, Mass diff -0.003 (0 ppm), Formula CH3Cl2O3", "133.95584": "Theoretical m/z 133.956429, Mass diff 0 (0 ppm), Formula C4H2Cl2N", "149.95064": "Theoretical m/z 149.951168, Mass diff 0 (0 ppm), Formula C3H2ClNO2P", "151.94777": "Theoretical m/z 151.945688, Mass diff -0.003 (0 ppm), Formula C6ClNP", "160.9429": "Theoretical m/z 160.942969, Mass diff 0 (0.43 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-2H]+, Rule of HR False", "161.95078": "Theoretical m/z 161.950794, Mass diff 0 (0.09 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1*, Annotation [C5H3Cl2NO-H]+, Rule of HR True", "163.9478": "Theoretical m/z 163.945688, Mass diff -0.003 (0 ppm), Formula C7ClNP", "167.91679": "Theoretical m/z 167.917281, Mass diff 0 (0 ppm), Formula C3HCl2NOP", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "171.95169": "Theoretical m/z 171.948757, Mass diff -0.003 (0 ppm), Formula C4H5Cl3N", "177.9455": "Theoretical m/z 177.946082, Mass diff 0 (0 ppm), Formula C4H2ClNO3P", "179.91682": "Theoretical m/z 179.916904, Mass diff 0 (0.47 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N-H]+, Rule of HR True", "180.92459": "Theoretical m/z 180.924729, Mass diff 0 (0.77 ppm), SMILES *C=1N=C(Cl)C(Cl)=CC1Cl, Annotation [C5H2Cl3N]+, Rule of HR False", "182.92175": "Theoretical m/z 182.925189, Mass diff 0.003 (0 ppm), Formula C4HCl2O4", "189.98181": "Theoretical m/z 189.982468, Mass diff 0 (0 ppm), Formula C6H6ClNO2P", "191.97899": "Theoretical m/z 191.976988, Mass diff -0.003 (0 ppm), Formula C9H4ClNP", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "199.92435": "Theoretical m/z 199.922366, Mass diff -0.003 (0 ppm), Formula C7HCl2NP", "201.92142": "Theoretical m/z 201.92276, Mass diff 0.001 (0 ppm), Formula C3H3Cl2NO3P", "205.93243": "Theoretical m/z 205.932931, Mass diff 0 (0 ppm), Formula C6H3Cl2NOP", "206.94031": "Theoretical m/z 206.940269, Mass diff -0.001 (0 ppm), Formula C9HClO2P", "207.92946": "Theoretical m/z 207.933325, Mass diff 0.003 (0 ppm), Formula C2H5Cl2NO4P", "208.93724": "Theoretical m/z 208.940839, Mass diff 0.003 (0 ppm), Formula C6H3Cl2O4", "209.92729": "Theoretical m/z 209.927295, Mass diff 0 (0.03 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(*)=O, Annotation [C5H4Cl2NO2P-H]+, Rule of HR True", "210.99078": "Theoretical m/z 210.992698, Mass diff 0.001 (0 ppm), Formula C6H9ClO4P", "211.92448": "Theoretical m/z 211.922366, Mass diff -0.003 (0 ppm), Formula C8HCl2NP", "223.94295": "Theoretical m/z 223.943495, Mass diff 0 (0 ppm), Formula C6H5Cl2NO2P", "225.94009": "Theoretical m/z 225.938016, Mass diff -0.003 (0 ppm), Formula C9H3Cl2NP", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "251.93748": "Theoretical m/z 251.93786, Mass diff 0 (1.51 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(*)(=O)OCC, Annotation [C7H8Cl2NO3P-3H]+, Rule of HR True", "259.88275": "Theoretical m/z 259.883228, Mass diff 0 (1.84 ppm), SMILES *OP(*)(=O)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO3P-H]+, Rule of HR True", "261.88052": "Theoretical m/z 261.878308, Mass diff -0.003 (0 ppm), Formula C8Cl3NOP", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "287.91391": "Theoretical m/z 287.914539, Mass diff 0.001 (2.18 ppm), SMILES *P(=O)(OC1=NC(Cl)=C(Cl)C=C1Cl)OCC, Annotation [C7H7Cl3NO3P-H]+, Rule of HR True", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "93", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "collision_energy": "70eV", "peaks_json": [[75.02606, 5795.0], [77.03854, 8689.0], [79.05421, 10229.0], [80.91576, 6251.0], [80.97361, 34554.0], [87.99484, 7710.0], [90.99433, 15903.0], [91.05423, 7956.0], [97.10118, 13163.0], [97.97922, 75207.0], [98.98415, 134531.0], [99.97622, 21345.0], [105.06988, 7870.0], [106.94496, 82884.0], [108.94201, 59882.0], [109.0049, 233500.0], [110.93906, 9710.0], [113.97414, 12154.0], [119.08546, 6909.0], [120.94204, 5589.0], [131.0855, 6320.0], [132.94806, 14900.0], [133.95584, 27539.0], [134.94505, 5844.0], [135.11684, 7455.0], [135.9529, 17775.0], [145.10114, 7791.0], [149.95064, 17171.0], [151.94777, 10507.0], [159.11674, 7871.0], [160.9429, 12961.0], [161.95078, 7424.0], [163.9478, 10746.0], [167.91679, 37317.0], [168.92459, 131890.0], [169.91383, 44483.0], [170.9216, 134959.0], [171.95169, 16125.0], [172.91875, 37535.0], [177.9455, 15520.0], [179.91682, 20829.0], [180.92459, 13340.0], [181.91373, 8671.0], [182.92175, 6792.0], [187.14789, 7921.0], [189.16356, 6040.0], [189.98181, 32077.0], [191.97899, 10723.0], [196.91951, 281194.0], [197.92316, 30739.0], [198.91653, 253516.0], [199.92435, 24542.0], [200.91356, 81410.0], [201.92142, 8257.0], [202.91087, 7596.0], [205.93243, 9174.0], [206.94031, 29286.0], [207.92946, 13213.0], [208.93724, 30536.0], [209.92729, 15647.0], [210.99078, 7417.0], [211.92448, 8101.0], [223.94295, 19304.0], [225.04277, 8244.0], [225.94009, 15950.0], [229.19476, 6663.0], [240.90929, 6439.0], [241.91696, 541866.0], [242.92032, 32488.0], [243.91408, 347865.0], [244.21399, 13134.0], [244.91745, 20500.0], [245.9111, 54352.0], [251.93748, 6728.0], [257.22623, 11696.0], [259.88275, 13548.0], [261.88052, 17356.0], [268.97821, 12675.0], [269.94836, 381008.0], [270.9516, 33395.0], [271.94546, 246556.0], [272.94907, 16751.0], [273.94244, 31812.0], [277.89368, 73737.0], [279.89072, 73106.0], [281.88782, 18790.0], [287.91391, 8471.0], [297.97955, 174921.0], [298.98257, 14997.0], [299.97653, 108395.0], [300.06042, 20068.0], [300.97998, 10650.0], [301.97369, 11266.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02607": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.0386": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04917": "Theoretical m/z 95.049141, Mass diff 0 (0.31 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "109.04479": "Theoretical m/z 109.045353, Mass diff 0 (0 ppm), Formula C7H6F", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04951": "Theoretical m/z 116.049472, Mass diff 0 (0.32 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03536": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "145.0258": "Theoretical m/z 145.02651, Mass diff 0 (0 ppm), Formula C7H4F3", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06026": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "159.0416": "Theoretical m/z 159.044604, Mass diff 0.002 (0 ppm), Formula C10H7O2", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "168.05693": "Theoretical m/z 168.056967, Mass diff 0 (0.22 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.0647": "Theoretical m/z 169.064792, Mass diff 0 (0.55 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "177.02759": "Theoretical m/z 177.027719, Mass diff 0 (0.73 ppm), SMILES *C1C(C=C(Cl)C(*)(F)F)C1(C)C, Annotation [C8H11ClF2-3H]+, Rule of HR True", "178.06508": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "179.06032": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "208.07571": "Theoretical m/z 208.075687, Mass diff 0 (0.11 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "225.04288": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl", "314.07883": "Theoretical m/z 314.079274, Mass diff 0 (0 ppm), Formula C18H11F3NO"}, "num_peaks": "41", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "collision_energy": "70eV", "peaks_json": [[75.02607, 21074.0], [77.03859, 83914.0], [79.05426, 26414.0], [89.0386, 23474.0], [91.05427, 104355.0], [93.06997, 21923.0], [95.04917, 29882.0], [109.04479, 23297.0], [114.03384, 26572.0], [115.05424, 106324.0], [116.04951, 47140.0], [127.03536, 34574.0], [139.05426, 41828.0], [141.05103, 964333.0], [145.0258, 25674.0], [151.02406, 30861.0], [152.062, 254284.0], [153.06979, 169294.0], [154.07324, 23030.0], [155.06026, 22386.0], [159.0416, 34850.0], [161.05722, 300326.0], [168.05693, 68358.0], [169.0647, 105447.0], [177.02759, 26019.0], [178.06508, 33451.0], [179.06032, 35785.0], [180.08073, 329106.0], [181.0647, 2081925.0], [182.06804, 271768.0], [183.08037, 39087.0], [197.03386, 577028.0], [198.03719, 75738.0], [199.03093, 162571.0], [206.06004, 49001.0], [207.06796, 63048.0], [208.07571, 122351.0], [209.08357, 274066.0], [210.08684, 63100.0], [225.04288, 61505.0], [314.07883, 29814.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "inchi": "", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "87.02296": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "101.01977": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "107.02916": "Theoretical m/z 107.029703, Mass diff 0 (0 ppm), Formula C7H4F", "125.01978": "Theoretical m/z 125.020282, Mass diff 0 (0 ppm), Formula C7H3F2", "127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "137.01971": "Theoretical m/z 137.020282, Mass diff 0 (0 ppm), Formula C8H3F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "143.01024": "Theoretical m/z 143.010309, Mass diff 0 (0.48 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-3H]+, Rule of HR True", "145.02589": "Theoretical m/z 145.025959, Mass diff 0 (0.47 ppm), SMILES *C=1C(F)=C(*)C(=C(F)C1F)C, Annotation [C7H5F3-H]+, Rule of HR True", "157.02585": "Theoretical m/z 157.025964, Mass diff 0 (0.73 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-3H]+, Rule of HR True", "159.04155": "Theoretical m/z 159.041614, Mass diff 0 (0.4 ppm), SMILES *C=1C(F)=C(C(F)=C(F)C1C)C*, Annotation [C8H7F3-H]+, Rule of HR True", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *C=1C(F)=C(F)C(=C(F)C1F)C, Annotation [C7H4F4-H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "191.01131": "Theoretical m/z 191.012003, Mass diff 0 (0 ppm), Formula C8H3F4O", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True", "199.03088": "Theoretical m/z 199.031453, Mass diff 0 (0 ppm), Formula C13H8Cl"}, "num_peaks": "26", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "collision_energy": "70eV", "peaks_json": [[77.03858, 280385.0], [87.02296, 197477.0], [91.05427, 592372.0], [93.06993, 244846.0], [101.01977, 347618.0], [107.02916, 336119.0], [125.01978, 262532.0], [127.03537, 2989056.0], [128.03871, 229570.0], [137.01971, 578238.0], [141.051, 5219536.0], [142.05437, 476028.0], [143.01024, 233560.0], [145.02589, 279103.0], [157.02585, 445659.0], [159.04155, 316456.0], [161.05719, 1793897.0], [163.01645, 236417.0], [165.02583, 359237.0], [176.02438, 404157.0], [177.03206, 17756670.0], [178.03536, 1512541.0], [191.01131, 191421.0], [197.03381, 3212558.0], [198.03716, 273577.0], [199.03088, 1031588.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "inchi": "", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.984": "Theoretical m/z 72.983957, Mass diff 0 (0.59 ppm), SMILES *C(Cl)=CC(*)*, Annotation [C3H5Cl-3H]+, Rule of HR True", "75.00414": "Theoretical m/z 75.004631, Mass diff 0 (0 ppm), Formula C3HF2", "77.03861": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05428": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.01356": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.06994": "Theoretical m/z 81.069878, Mass diff 0 (0.77 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.984": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99969": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "89.03863": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.99474": "Theoretical m/z 92.99521, Mass diff 0 (0 ppm), Formula C3F3", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "99.00413": "Theoretical m/z 99.004631, Mass diff 0 (0 ppm), Formula C5HF2", "101.01979": "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2", "108.96071": "Theoretical m/z 108.960636, Mass diff 0 (0.68 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06489": "Theoretical m/z 109.06479, Mass diff 0 (0.92 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "113.00092": "Theoretical m/z 113.001438, Mass diff 0 (0 ppm), Formula C3HF4", "113.01527": "Theoretical m/z 113.015258, Mass diff 0 (0.11 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-5H]+, Rule of HR True", "115.03094": "Theoretical m/z 115.030908, Mass diff 0 (0.28 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "120.96069": "Theoretical m/z 120.960634, Mass diff 0 (0.47 ppm), SMILES *C(*)C(*)C=C(Cl)Cl, Annotation [C4H6Cl2-3H]+, Rule of HR True", "124.9556": "Theoretical m/z 124.956095, Mass diff 0 (0 ppm), Formula C3H3Cl2O", "125.01534": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "137.00095": "Theoretical m/z 137.001438, Mass diff 0 (0 ppm), Formula C5HF4", "137.05975": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "141.02591": "Theoretical m/z 141.028259, Mass diff 0.002 (0 ppm), Formula C5H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "153.01015": "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO", "155.00717": "Theoretical m/z 155.007524, Mass diff 0 (0 ppm), Formula C5H6ClF2O", "160.99196": "Theoretical m/z 160.992481, Mass diff 0 (0 ppm), Formula C7H7Cl2", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True", "176.99576": "Theoretical m/z 176.996353, Mass diff 0 (0 ppm), Formula C7HF4O", "189.03212": "Theoretical m/z 189.032738, Mass diff 0 (0 ppm), Formula C9H5F4", "191.00232": "Theoretical m/z 191.002491, Mass diff 0 (0.89 ppm), SMILES *C(=O)C1C(C=C(Cl)Cl)C1(C)C, Annotation [C8H10Cl2O-H]+, Rule of HR True", "243.07919": "Theoretical m/z 243.079688, Mass diff 0 (0 ppm), Formula C13H11F4", "292.99878": "Theoretical m/z 292.998712, Mass diff 0 (0.23 ppm), SMILES *C(Cl)=CC(*)C(*)C(=O)OCC=1C(F)=C(F)C=C(F)C1F, Annotation [C12H9ClF4O2-3H]+, Rule of HR True", "307.05072": "Theoretical m/z 307.051281, Mass diff 0 (0 ppm), Formula C14H12ClF4O", "335.04565": "Theoretical m/z 335.045642, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(C(=O)OCC=2C(F)=C(F)C=C(F)C2F)C1(C)C, Annotation [C15H13ClF4O2-H]+, Rule of HR True"}, "num_peaks": "55", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "collision_energy": "70eV", "peaks_json": [[72.984, 135721.0], [75.00414, 219782.0], [77.03861, 315433.0], [79.05428, 257644.0], [81.01356, 97454.0], [81.06994, 152393.0], [84.984, 229683.0], [86.99969, 168153.0], [89.03863, 137478.0], [91.05428, 3563412.0], [92.05762, 315817.0], [92.99474, 83785.0], [93.06996, 335026.0], [95.04919, 129490.0], [99.00413, 221285.0], [101.01979, 117413.0], [108.96071, 248360.0], [109.06489, 358466.0], [110.95774, 222972.0], [112.00748, 80571.0], [113.00092, 81353.0], [113.01527, 193389.0], [115.03094, 103570.0], [119.06043, 291199.0], [120.96069, 114854.0], [122.95774, 176220.0], [124.9556, 85831.0], [125.01534, 365426.0], [127.03094, 3306818.0], [128.03433, 382819.0], [129.02795, 1121039.0], [130.03139, 119634.0], [137.00095, 144372.0], [137.05975, 161977.0], [141.02591, 120028.0], [143.01034, 1309310.0], [144.01375, 84344.0], [149.04486, 111851.0], [153.01015, 198105.0], [155.00717, 75117.0], [160.99196, 75411.0], [163.01645, 7489238.0], [164.01984, 577055.0], [165.00458, 1073062.0], [166.00792, 77233.0], [167.00162, 169406.0], [176.99576, 159450.0], [189.03212, 188907.0], [191.00232, 80325.0], [243.07919, 162500.0], [292.99878, 141189.0], [307.05072, 95586.0], [335.04565, 602262.0], [336.04907, 95435.0], [337.04263, 191767.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "inchi": "", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.038575, Mass diff 0 (0.5 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "115.05429": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05423": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06476": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07265": "Theoretical m/z 182.072623, Mass diff 0 (0.15 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07593": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "225.04292": "Theoretical m/z 225.04491, Mass diff 0.001 (0 ppm), Formula C9H15Cl2O2", "255.05728": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "35", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 122044.0], [78.04646, 35948.0], [79.05428, 34425.0], [89.03862, 174542.0], [90.04647, 31073.0], [91.05429, 436047.0], [115.05429, 138131.0], [127.03095, 550642.0], [128.06209, 175988.0], [129.02797, 251794.0], [130.03139, 31150.0], [139.05423, 29418.0], [141.06988, 37237.0], [152.06201, 128686.0], [153.06985, 427458.0], [154.07765, 168769.0], [155.06033, 40228.0], [155.08548, 351746.0], [156.08885, 39178.0], [163.00758, 308163.0], [165.00464, 205199.0], [165.06987, 430868.0], [166.07327, 64548.0], [167.00165, 29505.0], [168.05693, 454171.0], [169.06032, 80604.0], [181.06476, 223111.0], [182.07265, 136206.0], [183.08038, 2873350.0], [184.08372, 449815.0], [193.07593, 32400.0], [218.04939, 30618.0], [219.08066, 36934.0], [225.04292, 31963.0], [255.05728, 70393.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "inchi": "", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05428": "Theoretical m/z 79.054228, Mass diff 0 (0.66 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "89.03861": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04646": "Theoretical m/z 90.04695, Mass diff 0 (0 ppm), Formula C7H6", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06997": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04922": "Theoretical m/z 95.049141, Mass diff 0 (0.83 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "108.96074": "Theoretical m/z 108.960636, Mass diff 0 (0.96 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.06482": "Theoretical m/z 109.06479, Mass diff 0 (0.27 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06209": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06988": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "182.07266": "Theoretical m/z 182.072623, Mass diff 0 (0.2 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-2H]+, Rule of HR False", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "193.07596": "Theoretical m/z 193.078403, Mass diff 0.002 (0 ppm), Formula C12H14Cl", "219.08066": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "255.0573": "Theoretical m/z 255.057668, Mass diff 0 (0 ppm), Formula C16H12ClO"}, "num_peaks": "39", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "collision_energy": "70eV", "peaks_json": [[77.0386, 89998.0], [79.05428, 24399.0], [89.03861, 144267.0], [90.04646, 28973.0], [91.05429, 419906.0], [92.05766, 39375.0], [93.06997, 44665.0], [95.04922, 32163.0], [108.96074, 24573.0], [109.06482, 34539.0], [115.05427, 152096.0], [116.0576, 22450.0], [119.06042, 31463.0], [127.03095, 532000.0], [128.06209, 151615.0], [129.02797, 244909.0], [130.0314, 21956.0], [139.05424, 44160.0], [141.06988, 69483.0], [152.06203, 105191.0], [153.06985, 358315.0], [154.07767, 143242.0], [155.08548, 264732.0], [156.08887, 42405.0], [163.00758, 318749.0], [165.00462, 200413.0], [165.06987, 357098.0], [166.07333, 54206.0], [167.00165, 36417.0], [168.05696, 389725.0], [169.06036, 90372.0], [181.06477, 171677.0], [182.07266, 120269.0], [183.0804, 2148120.0], [184.08377, 342251.0], [185.08702, 25043.0], [193.07596, 31093.0], [219.08066, 22534.0], [255.0573, 44634.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04641": "Theoretical m/z 78.046398, Mass diff 0 (0.15 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085524, Mass diff 0 (0.28 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "92.06205": "Theoretical m/z 92.062054, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-4H]+, Rule of HR False", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04133": "Theoretical m/z 94.041313, Mass diff 0 (0.18 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "97.1012": "Theoretical m/z 97.101179, Mass diff 0 (0.22 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12+H]+, Rule of HR True", "104.06192": "Theoretical m/z 104.062052, Mass diff 0 (1.27 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-6H]+, Rule of HR False", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "106.07774": "Theoretical m/z 106.077702, Mass diff 0 (0.36 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-4H]+, Rule of HR False", "107.08551": "Theoretical m/z 107.085527, Mass diff 0 (0.16 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04401": "Theoretical m/z 111.044056, Mass diff 0 (0.41 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11678": "Theoretical m/z 111.116825, Mass diff 0 (0.4 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "116.06206": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "119.08556": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.0596": "Theoretical m/z 125.059703, Mass diff 0 (0.83 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "134.07256": "Theoretical m/z 134.072623, Mass diff 0 (0.47 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08032": "Theoretical m/z 135.080448, Mass diff 0 (0.95 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "149.13231": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.09084": "Theoretical m/z 153.091001, Mass diff 0 (1.05 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True"}, "num_peaks": "51", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "collision_energy": "70eV", "peaks_json": [[77.03857, 28189.0], [78.04641, 3627.0], [79.05422, 114084.0], [80.05756, 7447.0], [80.91576, 5079.0], [81.06988, 167646.0], [82.07324, 15296.0], [83.0855, 5395.0], [91.05424, 44509.0], [92.06205, 7027.0], [93.0699, 41981.0], [94.04133, 7185.0], [95.08552, 41118.0], [96.08888, 4779.0], [97.1012, 8812.0], [104.06192, 2446.0], [105.06988, 26241.0], [106.07774, 3017.0], [107.08551, 15735.0], [108.05694, 20025.0], [109.10114, 7918.0], [111.04401, 2981.0], [111.11678, 5504.0], [116.06206, 2359.0], [119.08556, 7810.0], [121.06475, 17662.0], [122.06799, 2713.0], [123.11676, 161507.0], [124.12018, 16329.0], [125.0596, 5034.0], [128.06195, 4120.0], [130.07761, 2114.0], [133.06482, 5107.0], [134.07256, 3275.0], [135.08032, 5794.0], [136.08823, 33292.0], [137.09152, 6315.0], [149.13231, 2844.0], [150.04417, 5103.0], [153.09084, 12718.0], [168.11429, 5728.0], [193.04967, 3075.0], [210.01076, 3623.0], [221.08417, 4618.0], [223.06361, 4912.0], [240.09386, 3075.0], [252.98322, 1767.0], [285.00964, 7726.0], [326.96594, 1685.0], [356.06967, 6731.0], [417.03497, 1843.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04639": "Theoretical m/z 78.046398, Mass diff 0 (0.11 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-4H]+, Rule of HR False", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08545": "Theoretical m/z 83.085524, Mass diff 0 (0.88 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "94.04131": "Theoretical m/z 94.041313, Mass diff 0 (-0.03 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "109.10116": "Theoretical m/z 109.101175, Mass diff 0 (0.13 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-3H]+, Rule of HR True", "111.04398": "Theoretical m/z 111.044056, Mass diff 0 (0.68 ppm), SMILES *OC1C(=C(*)C(=O)C1)C, Annotation [C6H8O2-H]+, Rule of HR True", "111.11684": "Theoretical m/z 111.116825, Mass diff 0 (0.14 ppm), SMILES *C(C=C(C)C)C(*)(C)C, Annotation [C8H16-H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04904": "Theoretical m/z 119.049142, Mass diff 0 (0.86 ppm), SMILES *C1=C(C(=O)CC1*)CC=C, Annotation [C8H10O-3H]+, Rule of HR True", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "125.05964": "Theoretical m/z 125.059703, Mass diff 0 (0.51 ppm), SMILES *OC1C(=C(C(=O)C1)C*)C, Annotation [C7H10O2-H]+, Rule of HR True", "133.06473": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08037": "Theoretical m/z 135.080448, Mass diff 0 (0.58 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False", "139.11165": "Theoretical m/z 139.111738, Mass diff 0 (0.63 ppm), SMILES *C(=O)C1C(C=C(C)C)C1(*)C, Annotation [C9H14O+H]+, Rule of HR True", "153.09082": "Theoretical m/z 153.091001, Mass diff 0 (1.19 ppm), SMILES *OC1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O2+H]+, Rule of HR True", "165.06969": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "237.16348": "Theoretical m/z 237.164326, Mass diff 0 (0 ppm), Formula C18H21"}, "num_peaks": "47", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "collision_energy": "70eV", "peaks_json": [[77.03854, 47154.0], [78.04639, 11001.0], [79.05421, 185043.0], [80.05749, 14070.0], [80.91573, 3163.0], [81.06986, 245694.0], [82.0732, 16380.0], [83.08545, 3569.0], [91.05421, 117345.0], [92.05756, 10904.0], [93.06988, 65191.0], [94.04131, 10420.0], [95.0855, 63316.0], [96.08887, 6089.0], [103.05421, 4124.0], [105.06985, 33523.0], [106.07327, 6329.0], [107.08549, 34703.0], [108.05691, 31851.0], [109.10116, 10746.0], [111.04398, 3585.0], [111.11684, 3119.0], [115.05418, 3425.0], [119.04904, 8690.0], [121.06473, 30147.0], [122.10892, 4851.0], [123.11674, 260756.0], [124.12011, 26556.0], [125.05964, 7241.0], [133.06473, 5951.0], [135.08037, 3383.0], [136.08816, 55709.0], [137.09142, 7685.0], [139.11165, 3724.0], [153.09082, 21039.0], [154.0775, 3701.0], [165.06969, 2825.0], [167.05522, 4493.0], [168.11432, 8785.0], [209.01143, 3741.0], [221.08417, 3143.0], [227.02193, 3590.0], [237.16348, 3050.0], [281.05087, 4505.0], [285.00961, 6199.0], [355.06961, 4563.0], [359.02817, 5503.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046403, Mass diff 0 (0.09 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06203": "Theoretical m/z 80.062054, Mass diff 0 (0.3 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.0777": "Theoretical m/z 82.077704, Mass diff 0 (0.05 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06205": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "99.11686": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "103.05421": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08553": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04942": "Theoretical m/z 116.049472, Mass diff 0 (0.45 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.0855": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11676": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.01533": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "135.1167": "Theoretical m/z 135.116821, Mass diff 0 (-0.9 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.06984": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "145.10089": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.06033": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06975": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.00156": "Theoretical m/z 167.003045, Mass diff 0.001 (0 ppm), Formula C6H9Cl2O", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.94968": "Theoretical m/z 173.951344, Mass diff 0.001 (0 ppm), Formula C6H2Cl2NO", "174.99385": "Theoretical m/z 174.995067, Mass diff 0.001 (0 ppm), Formula C10H4ClO", "178.0649": "Theoretical m/z 178.062994, Mass diff -0.002 (0 ppm), Formula C10H10O3", "179.06033": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05963": "Theoretical m/z 197.059701, Mass diff 0 (0.36 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.05998": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10181": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.07565": "Theoretical m/z 208.075687, Mass diff 0 (0.18 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO-H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "221.0843": "Theoretical m/z 221.086381, Mass diff 0.002 (0 ppm), Formula C11H19Cl2", "223.06351": "Theoretical m/z 223.062781, Mass diff 0.001 (3.27 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "225.04283": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "265.01968": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05102": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "301.05817": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "355.06967": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "80", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "collision_energy": "70eV", "peaks_json": [[71.08553, 9519.0], [73.0468, 6543.0], [75.02607, 13304.0], [76.03078, 5603.0], [77.03856, 50472.0], [78.04641, 10999.0], [79.05423, 85538.0], [80.06203, 4496.0], [81.0699, 16871.0], [82.0777, 6905.0], [83.08553, 8188.0], [84.98397, 4436.0], [89.03857, 6375.0], [91.05425, 23828.0], [92.06205, 17591.0], [93.06992, 48544.0], [94.07774, 72686.0], [95.08554, 20713.0], [96.08881, 5993.0], [97.10124, 5001.0], [99.11686, 4058.0], [103.05421, 5792.0], [105.06992, 15398.0], [107.08553, 13278.0], [115.05421, 32285.0], [116.04942, 19272.0], [119.0855, 4808.0], [123.11676, 7641.0], [125.01533, 5886.0], [127.03088, 102233.0], [128.062, 22950.0], [129.02791, 11900.0], [135.1167, 7001.0], [140.04935, 5764.0], [141.06984, 35669.0], [142.07774, 5538.0], [145.10089, 7786.0], [147.06545, 12140.0], [151.02405, 6605.0], [152.06197, 36771.0], [153.00331, 6812.0], [153.06972, 33055.0], [155.06033, 4182.0], [163.00751, 51893.0], [164.01082, 5093.0], [165.00455, 23021.0], [165.06975, 6434.0], [167.00156, 7461.0], [169.06454, 26034.0], [170.06796, 4715.0], [172.99597, 39000.0], [173.94968, 5611.0], [174.99385, 20628.0], [178.0649, 12688.0], [179.06033, 5617.0], [180.08066, 33155.0], [181.06467, 392954.0], [182.06804, 43407.0], [192.98001, 5461.0], [194.99583, 4050.0], [197.05963, 14743.0], [198.95419, 3943.0], [206.05998, 27828.0], [207.03224, 23960.0], [207.10181, 17154.0], [208.07565, 23728.0], [209.01155, 12704.0], [209.08348, 70404.0], [210.08675, 12542.0], [214.98561, 4107.0], [221.0843, 5177.0], [223.06351, 6795.0], [225.04283, 4609.0], [226.04163, 5544.0], [265.01968, 5158.0], [266.01938, 4396.0], [281.05102, 7803.0], [285.00958, 40974.0], [301.05817, 4633.0], [355.06967, 4065.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06206": "Theoretical m/z 80.062054, Mass diff 0 (0.08 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08549": "Theoretical m/z 83.085529, Mass diff 0 (0.47 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.9839": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "88.03084": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06989": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10115": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.0699": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "108.96059": "Theoretical m/z 108.960636, Mass diff 0 (0.42 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.1012": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11688": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "114.03378": "Theoretical m/z 114.033822, Mass diff 0 (0.37 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04945": "Theoretical m/z 116.049472, Mass diff 0 (0.19 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "125.01535": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14812": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06206": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06978": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05722": "Theoretical m/z 168.056967, Mass diff 0 (1.5 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.07736": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.05977": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "183.08025": "Theoretical m/z 183.080448, Mass diff 0 (1.08 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True", "184.0881": "Theoretical m/z 184.088273, Mass diff 0 (0.94 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "190.06461": "Theoretical m/z 190.062994, Mass diff -0.002 (0 ppm), Formula C11H10O3", "197.05956": "Theoretical m/z 197.059701, Mass diff 0 (0.72 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "206.06014": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.03224": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.10194": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03134": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "265.0199": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "355.06976": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O"}, "num_peaks": "72", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "collision_energy": "70eV", "peaks_json": [[73.04679, 3509.0], [74.01511, 2261.0], [75.02609, 2869.0], [76.03075, 3016.0], [77.03857, 16047.0], [79.05424, 7453.0], [80.06206, 2388.0], [81.06988, 2519.0], [83.08549, 7231.0], [84.9839, 1955.0], [88.03084, 2517.0], [89.03854, 3574.0], [91.05425, 101230.0], [92.06207, 9216.0], [93.06989, 9131.0], [95.08554, 4709.0], [97.10115, 2066.0], [103.05426, 2120.0], [105.0699, 3128.0], [108.96059, 5691.0], [109.1012, 12494.0], [110.95766, 3904.0], [111.11688, 4360.0], [114.03378, 8329.0], [115.05421, 10458.0], [116.04945, 10456.0], [119.08559, 8639.0], [125.01535, 4442.0], [127.03088, 134997.0], [127.14812, 1974.0], [128.06206, 14550.0], [129.02791, 44678.0], [139.05418, 5345.0], [141.06978, 13197.0], [142.07317, 2650.0], [151.024, 6578.0], [152.06195, 34139.0], [153.00328, 2060.0], [153.06969, 19302.0], [154.07759, 3718.0], [155.08546, 1757.0], [163.00752, 74164.0], [164.01102, 4619.0], [165.00453, 45763.0], [167.00159, 8144.0], [167.05534, 8536.0], [168.05722, 8969.0], [169.03461, 12391.0], [171.01372, 3002.0], [178.07736, 1802.0], [179.05977, 1728.0], [180.08063, 25663.0], [181.06464, 155107.0], [182.06812, 22920.0], [183.08025, 2917.0], [184.0881, 1895.0], [190.06461, 1757.0], [197.05956, 5178.0], [206.06014, 12266.0], [207.03224, 2283.0], [207.10194, 5075.0], [208.03134, 6571.0], [209.01152, 2267.0], [209.08368, 31139.0], [210.08688, 4182.0], [227.02203, 19844.0], [241.09155, 2702.0], [251.85982, 2059.0], [265.0199, 4373.0], [266.01984, 2284.0], [299.06152, 3833.0], [355.06976, 2155.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.03075": "Theoretical m/z 76.030753, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07768": "Theoretical m/z 82.077704, Mass diff 0 (0.29 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "88.03082": "Theoretical m/z 88.0313, Mass diff 0 (0 ppm), Formula C7H4", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06996": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "97.10124": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "108.96067": "Theoretical m/z 108.960636, Mass diff 0 (0.31 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10117": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "111.11683": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "113.03851": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03384": "Theoretical m/z 114.033822, Mass diff 0 (0.15 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.03095": "Theoretical m/z 115.030908, Mass diff 0 (0.37 ppm), SMILES *C(Cl)=CC(*)C(*)(C)C, Annotation [C6H11Cl-3H]+, Rule of HR True", "116.04947": "Theoretical m/z 116.049472, Mass diff 0 (0.02 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "119.08545": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "123.11667": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.04927": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "131.08554": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0855": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.05701": "Theoretical m/z 168.056967, Mass diff 0 (0.25 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "178.06509": "Theoretical m/z 178.062994, Mass diff -0.003 (0 ppm), Formula C10H10O3", "178.96446": "Theoretical m/z 178.96666, Mass diff 0.002 (0 ppm), Formula C6H5Cl2O2", "179.06035": "Theoretical m/z 179.062753, Mass diff 0.002 (0 ppm), Formula C11H12Cl", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "180.98021": "Theoretical m/z 180.98231, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O2", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "192.00035": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "196.97522": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.05966": "Theoretical m/z 197.059701, Mass diff 0 (0.21 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "197.97456": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "198.06744": "Theoretical m/z 198.067526, Mass diff 0 (0.44 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-2H]+, Rule of HR False", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "207.1019": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "222.08366": "Theoretical m/z 222.08163, Mass diff -0.003 (0 ppm), Formula C10H18Cl2N", "223.0634": "Theoretical m/z 223.062781, Mass diff 0.001 (2.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "228.02101": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98839": "Theoretical m/z 248.987395, Mass diff -0.002 (0 ppm), Formula C13H7Cl2O", "250.96756": "Theoretical m/z 250.968853, Mass diff 0.001 (0 ppm), Formula C18Cl", "265.01987": "Theoretical m/z 265.018695, Mass diff -0.002 (0 ppm), Formula C14H11Cl2O", "281.05106": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "301.05823": "Theoretical m/z 301.055081, Mass diff -0.004 (0 ppm), Formula C18H15Cl2", "302.05862": "Theoretical m/z 302.057855, Mass diff 0.001 (2.53 ppm), SMILES *OC1=CC=CC(=C1)C(C#N)OC(=O)C2C(C=C(*)Cl)C2(C)C, Annotation [C16H16ClNO3-3H]+, Rule of HR True", "341.01758": "Theoretical m/z 341.01361, Mass diff -0.005 (0 ppm), Formula C19H11Cl2O2", "355.06979": "Theoretical m/z 355.065646, Mass diff -0.005 (0 ppm), Formula C21H17Cl2O", "361.02551": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "95", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "collision_energy": "70eV", "peaks_json": [[75.02606, 2479.0], [76.03075, 5060.0], [77.03857, 30262.0], [79.05425, 9764.0], [79.92562, 2559.0], [80.91579, 3733.0], [81.0699, 2274.0], [82.07768, 2193.0], [88.03082, 4924.0], [89.03859, 7018.0], [91.05426, 40841.0], [92.05766, 8519.0], [93.06996, 7515.0], [97.10124, 3178.0], [98.03635, 2416.0], [108.96067, 5015.0], [109.10117, 10180.0], [110.10908, 2219.0], [110.95767, 3711.0], [111.11683, 3690.0], [113.03851, 2012.0], [114.03384, 7723.0], [115.03095, 4045.0], [116.04947, 10707.0], [118.99786, 1934.0], [119.08545, 10171.0], [120.97701, 5015.0], [123.11667, 2746.0], [127.03088, 116149.0], [128.06203, 15531.0], [129.02792, 39836.0], [130.07767, 2397.0], [131.04927, 5666.0], [131.08554, 6570.0], [133.01347, 3152.0], [135.06244, 1804.0], [139.05424, 5494.0], [142.07771, 3623.0], [146.93837, 1912.0], [149.04478, 6348.0], [153.00304, 2845.0], [153.06978, 29359.0], [155.0855, 7731.0], [156.03806, 2969.0], [163.00751, 67781.0], [164.01086, 4341.0], [165.00459, 47240.0], [166.00784, 2732.0], [167.00146, 5586.0], [168.05701, 9867.0], [171.95164, 3433.0], [178.06509, 5988.0], [178.96446, 2215.0], [179.06035, 4485.0], [180.08069, 22605.0], [180.98021, 2986.0], [181.06468, 170043.0], [182.06808, 3574.0], [191.00093, 6119.0], [192.00035, 3319.0], [193.04985, 2668.0], [194.99602, 3895.0], [196.97522, 2164.0], [197.05966, 14805.0], [197.97456, 2704.0], [198.06744, 4705.0], [207.03229, 40969.0], [207.1019, 12659.0], [208.03154, 12792.0], [209.01154, 9948.0], [209.08345, 26375.0], [210.08666, 2158.0], [211.06046, 6684.0], [222.08366, 2552.0], [223.0634, 4123.0], [228.02101, 3223.0], [248.98839, 2886.0], [250.96756, 3242.0], [265.01987, 2606.0], [266.01932, 2399.0], [281.05106, 13683.0], [282.04999, 6076.0], [295.10315, 2243.0], [301.05823, 1745.0], [302.05862, 3225.0], [341.01758, 4932.0], [355.06979, 3015.0], [356.06943, 2705.0], [361.02551, 1956.0], [415.03766, 2093.0], [415.10611, 2925.0], [416.03723, 1940.0], [418.99466, 1995.0], [429.08844, 5174.0], [489.12549, 1773.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07774": "Theoretical m/z 70.077698, Mass diff 0 (0.59 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10]+, Rule of HR False", "73.0284": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01511": "Theoretical m/z 74.015103, Mass diff 0 (0.1 ppm), SMILES *C1=CC=CC(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04643": "Theoretical m/z 78.046403, Mass diff 0 (0.35 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.062054, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-4H]+, Rule of HR False", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "84.09341": "Theoretical m/z 84.093354, Mass diff 0 (0.67 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "87.04411": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06204": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06991": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04135": "Theoretical m/z 94.041313, Mass diff 0 (0.39 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "100.05191": "Theoretical m/z 100.051878, Mass diff 0 (0.32 ppm), SMILES *OC(=O)C(*)C(*)(C)C, Annotation [C5H10O2-2H]+, Rule of HR False", "102.04644": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "104.062": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07782": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96064": "Theoretical m/z 108.960636, Mass diff 0 (0.04 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "114.03393": "Theoretical m/z 114.033822, Mass diff 0 (0.94 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "117.06986": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05701": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.11687": "Theoretical m/z 135.116821, Mass diff 0 (0.36 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.13235": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "139.05421": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08553": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10126": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.06552": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11678": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "149.13258": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.0603": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "161.13261": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "163.05417": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "163.14807": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.14815": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "179.08539": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "184.0332": "Theoretical m/z 184.029594, Mass diff -0.004 (0 ppm), Formula C6H12Cl2NO", "184.08801": "Theoretical m/z 184.088273, Mass diff 0 (1.43 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O]+, Rule of HR False", "193.97964": "Theoretical m/z 193.979752, Mass diff 0 (0 ppm), Formula C12HClN", "195.99545": "Theoretical m/z 195.995402, Mass diff -0.001 (0 ppm), Formula C12H3ClN", "196.9751": "Theoretical m/z 196.977224, Mass diff 0.002 (0 ppm), Formula C6H7Cl2O3", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "201.03603": "Theoretical m/z 201.03404, Mass diff -0.003 (0 ppm), Formula C15H5O", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "207.10191": "Theoretical m/z 207.102119, Mass diff 0 (0 ppm), Formula C12H15O3", "208.03139": "Theoretical m/z 208.029594, Mass diff -0.002 (0 ppm), Formula C8H12Cl2NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "212.98785": "Theoretical m/z 212.987395, Mass diff -0.001 (0 ppm), Formula C10H7Cl2O", "214.98572": "Theoretical m/z 214.989982, Mass diff 0.004 (0 ppm), Formula C12H4ClO2", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False", "228.021": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "248.98802": "Theoretical m/z 248.987395, Mass diff -0.001 (0 ppm), Formula C13H7Cl2O", "266.01968": "Theoretical m/z 266.024203, Mass diff 0.004 (0 ppm), Formula C18H4NO2", "266.99912": "Theoretical m/z 267.000153, Mass diff 0 (0 ppm), Formula C19H4Cl", "268.97855": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "271.02768": "Theoretical m/z 271.02926, Mass diff 0.001 (0 ppm), Formula C13H13Cl2O2", "279.07223": "Theoretical m/z 279.070731, Mass diff -0.002 (0 ppm), Formula C16H17Cl2", "281.05112": "Theoretical m/z 281.049995, Mass diff -0.002 (0 ppm), Formula C15H15Cl2O", "283.03046": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "285.07953": "Theoretical m/z 285.081296, Mass diff 0.001 (0 ppm), Formula C15H19Cl2O", "324.98648": "Theoretical m/z 324.98231, Mass diff -0.005 (0 ppm), Formula C18H7Cl2O2", "326.96594": "Theoretical m/z 326.961574, Mass diff -0.005 (0 ppm), Formula C17H5Cl2O3", "327.03546": "Theoretical m/z 327.034345, Mass diff -0.002 (0 ppm), Formula C19H13Cl2O", "342.99686": "Theoretical m/z 342.992875, Mass diff -0.005 (0 ppm), Formula C18H9Cl2O3", "361.02506": "Theoretical m/z 361.018695, Mass diff -0.007 (0 ppm), Formula C22H11Cl2O"}, "num_peaks": "141", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "collision_energy": "70eV", "peaks_json": [[70.07774, 387.0], [73.0284, 1680.0], [74.01511, 790.0], [75.02606, 2066.0], [76.03075, 830.0], [77.03857, 6113.0], [78.04643, 2696.0], [79.05423, 4449.0], [80.06201, 907.0], [80.91578, 1713.0], [81.06991, 3076.0], [81.92355, 1232.0], [84.09341, 644.0], [87.04411, 2008.0], [89.03859, 1487.0], [91.05426, 28205.0], [92.06204, 2611.0], [93.06991, 3649.0], [94.04135, 3047.0], [95.08554, 4562.0], [96.08891, 1586.0], [100.05191, 378.0], [102.04644, 789.0], [104.062, 1408.0], [105.06989, 4722.0], [106.07782, 885.0], [107.04913, 12008.0], [108.96064, 1208.0], [109.10128, 5701.0], [114.03393, 2279.0], [115.05424, 7598.0], [116.04948, 6013.0], [117.01867, 700.0], [117.06986, 3548.0], [118.07323, 2268.0], [119.08559, 3319.0], [120.05701, 1622.0], [121.06468, 985.0], [126.04633, 954.0], [127.03089, 37317.0], [128.062, 4431.0], [129.02788, 13118.0], [130.07761, 978.0], [131.08556, 1414.0], [133.01355, 810.0], [133.06482, 3957.0], [135.11687, 864.0], [137.0085, 715.0], [137.13235, 1233.0], [138.98779, 429.0], [139.05421, 2414.0], [140.06206, 821.0], [141.06982, 12231.0], [142.07777, 2574.0], [143.08553, 2508.0], [145.10126, 1539.0], [147.06552, 1339.0], [147.11678, 701.0], [149.13258, 730.0], [150.0444, 755.0], [151.02403, 1825.0], [152.06195, 8863.0], [153.06984, 7239.0], [154.07762, 1360.0], [154.98247, 1118.0], [155.0603, 2595.0], [155.08553, 3869.0], [156.09312, 594.0], [157.04588, 15151.0], [161.13261, 771.0], [163.00749, 21020.0], [163.05417, 1652.0], [163.14807, 1346.0], [164.01065, 799.0], [164.94879, 3281.0], [165.00453, 11706.0], [165.06973, 2089.0], [165.16365, 416.0], [167.00172, 2043.0], [168.0571, 4927.0], [169.03462, 9278.0], [169.06461, 9382.0], [171.95175, 1742.0], [173.1324, 479.0], [175.14815, 531.0], [179.08539, 789.0], [180.08069, 6679.0], [181.06468, 35788.0], [182.06798, 5706.0], [184.0332, 3314.0], [184.08801, 3326.0], [191.00099, 1197.0], [192.00058, 453.0], [193.97964, 420.0], [195.99545, 829.0], [196.9751, 3226.0], [197.05962, 5945.0], [198.95433, 3122.0], [199.0928, 6009.0], [201.03603, 450.0], [201.16351, 589.0], [202.07754, 644.0], [206.05988, 6096.0], [207.10191, 1505.0], [208.03139, 1951.0], [209.01154, 747.0], [209.08369, 18868.0], [210.08688, 3123.0], [212.98785, 2222.0], [213.04038, 1102.0], [214.98572, 1209.0], [225.04286, 13505.0], [225.07803, 4373.0], [226.04179, 2950.0], [228.021, 1588.0], [248.98802, 2700.0], [266.01968, 462.0], [266.99912, 1961.0], [267.99829, 1626.0], [268.97855, 2959.0], [271.02768, 687.0], [279.07223, 434.0], [281.05112, 1462.0], [283.03046, 2330.0], [284.02988, 1692.0], [285.00964, 587.0], [285.07953, 1070.0], [286.00906, 475.0], [295.10303, 2431.0], [324.98648, 1980.0], [326.96594, 1368.0], [327.03546, 724.0], [339.03839, 687.0], [342.99686, 985.0], [357.0661, 2511.0], [359.02835, 3686.0], [361.02506, 1599.0], [400.98431, 928.0], [415.03699, 1393.0], [416.10632, 913.0], [491.12134, 551.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01516": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04647": "Theoretical m/z 78.046403, Mass diff 0 (0.86 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "83.08559": "Theoretical m/z 83.085529, Mass diff 0 (0.73 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98397": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06998": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.0414": "Theoretical m/z 94.041313, Mass diff 0 (0.92 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06209": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "107.08559": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09358": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96073": "Theoretical m/z 108.960636, Mass diff 0 (0.86 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08551": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05713": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "125.01531": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "135.0625": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05424": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "152.06206": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "159.06033": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "161.13252": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "166.07758": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "169.06454": "Theoretical m/z 169.064792, Mass diff 0 (1.49 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05272": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06052": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "178.07768": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "183.08054": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "184.0881": "Theoretical m/z 184.089302, Mass diff 0.001 (0 ppm), Formula C10H15ClN", "198.07159": "Theoretical m/z 198.071903, Mass diff 0 (0 ppm), Formula C13H9FN", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "205.05299": "Theoretical m/z 205.052212, Mass diff 0.001 (3.79 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-4H]+, Rule of HR False", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99104": "Theoretical m/z 210.995067, Mass diff 0.003 (0 ppm), Formula C13H4ClO", "215.05035": "Theoretical m/z 215.050287, Mass diff 0 (0.29 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05824": "Theoretical m/z 216.058112, Mass diff 0 (0.59 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06384": "Theoretical m/z 223.062781, Mass diff 0.001 (4.75 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "224.05051": "Theoretical m/z 224.051167, Mass diff 0 (0 ppm), Formula C14H7FNO", "226.04163": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "285.07965": "Theoretical m/z 285.07956, Mass diff 0 (0.32 ppm), SMILES *C(*)C(=O)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H12FNO3]+, Rule of HR False", "300.06085": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO"}, "num_peaks": "66", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "collision_energy": "70eV", "peaks_json": [[74.01516, 3085.0], [75.02612, 5837.0], [77.03863, 3309.0], [78.04647, 7019.0], [78.91786, 2764.0], [83.08559, 5681.0], [84.98397, 3372.0], [87.04411, 2496.0], [89.03864, 2790.0], [91.05431, 104071.0], [92.05766, 13388.0], [93.06998, 6598.0], [93.9414, 2724.0], [94.0414, 10717.0], [104.06209, 2446.0], [107.04917, 5222.0], [107.08559, 5580.0], [108.09358, 2718.0], [108.96073, 2148.0], [115.05425, 3744.0], [119.08551, 7665.0], [120.05713, 2961.0], [125.01531, 2376.0], [127.03095, 113874.0], [129.02802, 38935.0], [135.0625, 2059.0], [139.05424, 6908.0], [149.04491, 4342.0], [151.02414, 13757.0], [152.06206, 4237.0], [159.06033, 2846.0], [161.13252, 2200.0], [163.00761, 69958.0], [164.01088, 3431.0], [165.00465, 35079.0], [166.07758, 1999.0], [169.03467, 11647.0], [169.06454, 10267.0], [170.05272, 13845.0], [171.06052, 6825.0], [177.05727, 3428.0], [178.07768, 5743.0], [183.08054, 2972.0], [184.0881, 9243.0], [198.07159, 13404.0], [199.05534, 85192.0], [200.05859, 18126.0], [205.05299, 2987.0], [206.06009, 190039.0], [207.03238, 32947.0], [207.06338, 10910.0], [210.99104, 2988.0], [211.06055, 3391.0], [215.05035, 6742.0], [216.05824, 3291.0], [223.06384, 13436.0], [224.05051, 4861.0], [226.04163, 2447.0], [227.0222, 37560.0], [227.0398, 23460.0], [228.07744, 3209.0], [285.07965, 2812.0], [300.06085, 2408.0], [313.11368, 2626.0], [342.99674, 3076.0], [344.97629, 2326.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08553": "Theoretical m/z 71.085524, Mass diff 0 (0.09 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "75.02609": "Theoretical m/z 75.024618, Mass diff -0.002 (0 ppm), Formula C3H4FO", "77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06991": "Theoretical m/z 81.069878, Mass diff 0 (0.4 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07772": "Theoretical m/z 82.077704, Mass diff 0 (0.2 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-2H]+, Rule of HR False", "83.08553": "Theoretical m/z 83.085529, Mass diff 0 (0.01 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.98392": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "85.1012": "Theoretical m/z 85.101179, Mass diff 0 (0.25 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04137": "Theoretical m/z 94.041313, Mass diff 0 (0.6 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08559": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "98.99971": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06991": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04919": "Theoretical m/z 107.049141, Mass diff 0 (0.46 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.96065": "Theoretical m/z 108.960636, Mass diff 0 (0.13 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "109.0649": "Theoretical m/z 109.06479, Mass diff 0 (1.01 ppm), SMILES *C(=O)C1C(C(*)*)C1(C)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06478": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "125.01537": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "130.06529": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "132.02443": "Theoretical m/z 132.024408, Mass diff 0 (0.17 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "133.04472": "Theoretical m/z 133.045353, Mass diff 0 (0 ppm), Formula C9H6F", "134.04019": "Theoretical m/z 134.040058, Mass diff 0 (0.99 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "135.06249": "Theoretical m/z 135.061003, Mass diff -0.002 (0 ppm), Formula C9H8F", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "159.06036": "Theoretical m/z 159.061003, Mass diff 0 (0 ppm), Formula C11H8F", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "169.06453": "Theoretical m/z 169.064792, Mass diff 0 (1.55 ppm), SMILES *C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.06046": "Theoretical m/z 171.061003, Mass diff 0 (0 ppm), Formula C12H8F", "177.05739": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.07767": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04915": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "181.06474": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "186.04733": "Theoretical m/z 186.047553, Mass diff 0 (1.2 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "187.05502": "Theoretical m/z 187.055378, Mass diff 0 (1.91 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "198.07117": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.99075": "Theoretical m/z 210.992875, Mass diff 0.002 (0 ppm), Formula C7H9Cl2O3", "215.05022": "Theoretical m/z 215.050287, Mass diff 0 (0.31 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05827": "Theoretical m/z 216.058112, Mass diff 0 (0.73 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "224.05057": "Theoretical m/z 224.047344, Mass diff -0.004 (0 ppm), Formula C14H8O3", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "267.99799": "Theoretical m/z 267.996545, Mass diff -0.002 (0 ppm), Formula C15H4ClFNO", "268.97839": "Theoretical m/z 268.979417, Mass diff 0 (0 ppm), Formula C18H2ClO", "283.03049": "Theoretical m/z 283.031453, Mass diff 0 (0 ppm), Formula C20H8Cl"}, "num_peaks": "77", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "collision_energy": "70eV", "peaks_json": [[71.08553, 5654.0], [75.02609, 9982.0], [77.03858, 23059.0], [79.05425, 13334.0], [81.06991, 6305.0], [82.07772, 2814.0], [83.08553, 4858.0], [84.98392, 3303.0], [85.1012, 8366.0], [89.03859, 2585.0], [91.05428, 148204.0], [92.06206, 12517.0], [93.06994, 12385.0], [94.04137, 3441.0], [95.08559, 9405.0], [98.99971, 2559.0], [105.06991, 5326.0], [107.04919, 4750.0], [108.96065, 8612.0], [109.0649, 18323.0], [110.95779, 7642.0], [115.05418, 2484.0], [119.06031, 13834.0], [120.97719, 3115.0], [121.06478, 8601.0], [125.01537, 7569.0], [127.03091, 192499.0], [128.06203, 24238.0], [129.02795, 61862.0], [130.06529, 3159.0], [132.02443, 10838.0], [133.04472, 14805.0], [134.04019, 4536.0], [135.06249, 2560.0], [139.05418, 9493.0], [151.02405, 19048.0], [153.0034, 5664.0], [159.06036, 14681.0], [163.00754, 103177.0], [164.01076, 6876.0], [165.00456, 64242.0], [166.00794, 3034.0], [167.0016, 11619.0], [167.0553, 7972.0], [169.03462, 11413.0], [169.06453, 11784.0], [170.05249, 25181.0], [171.06046, 10416.0], [172.06799, 2355.0], [177.05739, 9944.0], [178.07767, 2926.0], [179.04915, 16319.0], [181.06474, 3814.0], [186.04733, 4016.0], [187.05502, 6255.0], [198.07117, 17756.0], [199.05527, 155880.0], [200.0585, 19907.0], [206.06003, 234217.0], [207.03232, 29200.0], [207.06331, 36186.0], [209.01152, 2624.0], [210.99075, 4236.0], [211.06047, 4170.0], [215.05022, 16705.0], [216.05827, 4818.0], [224.05057, 6614.0], [225.04286, 2917.0], [226.04178, 39322.0], [227.02212, 35676.0], [227.03966, 30702.0], [228.02115, 7105.0], [228.03928, 6125.0], [229.0015, 2603.0], [267.99799, 3124.0], [268.97839, 5515.0], [283.03049, 5800.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08554": "Theoretical m/z 71.085524, Mass diff 0 (0.23 ppm), SMILES *C1C(*)C1(C)C, Annotation [C5H10+H]+, Rule of HR True", "74.01513": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.0934": "Theoretical m/z 84.093354, Mass diff 0 (0.55 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "85.10123": "Theoretical m/z 85.101179, Mass diff 0 (0.6 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12+H]+, Rule of HR True", "87.04417": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "89.03864": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06206": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06214": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "108.96072": "Theoretical m/z 108.960636, Mass diff 0 (0.77 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "111.11694": "Theoretical m/z 111.117375, Mass diff 0 (0 ppm), Formula C8H15", "116.0621": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06992": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "121.06479": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11684": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "127.03093": "Theoretical m/z 127.030908, Mass diff 0 (0.17 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14804": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "130.03131": "Theoretical m/z 130.029289, Mass diff -0.003 (0 ppm), Formula C8H4NO", "131.08556": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "132.02457": "Theoretical m/z 132.024408, Mass diff 0 (1.23 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.03998": "Theoretical m/z 134.040058, Mass diff 0 (0.58 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "139.05426": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "147.06558": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "147.11685": "Theoretical m/z 147.117375, Mass diff 0 (0 ppm), Formula C11H15", "152.06223": "Theoretical m/z 152.06423, Mass diff 0.001 (0 ppm), Formula C6H12ClFN", "154.0777": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06984": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05261": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "177.05737": "Theoretical m/z 177.055169, Mass diff -0.003 (0 ppm), Formula C10H9O3", "178.0778": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08537": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.06454": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O", "186.04735": "Theoretical m/z 186.047553, Mass diff 0 (1.09 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-2H]+, Rule of HR False", "196.97519": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "197.97458": "Theoretical m/z 197.974666, Mass diff 0 (0 ppm), Formula C11HClNO", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "208.03149": "Theoretical m/z 208.03293, Mass diff 0.001 (0 ppm), Formula C11H8ClFN", "210.99095": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "216.05847": "Theoretical m/z 216.058112, Mass diff 0 (1.66 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06377": "Theoretical m/z 223.062781, Mass diff 0.001 (4.43 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO", "228.02124": "Theoretical m/z 228.021617, Mass diff 0 (0 ppm), Formula C13H7ClNO", "265.02002": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "285.00973": "Theoretical m/z 285.010717, Mass diff 0 (0 ppm), Formula C19H6ClO", "300.06073": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05826": "Theoretical m/z 301.056224, Mass diff -0.003 (0 ppm), Formula C15H16Cl2FO", "327.03558": "Theoretical m/z 327.034936, Mass diff 0.001 (1.97 ppm), SMILES *C1=CC(=CC=C1F)C(OC(=O)C2C(C=C(Cl)Cl)C2(C)C)C(*)(*)*, Annotation [C16H17Cl2FO2-3H]+, Rule of HR True", "341.01788": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "344.97607": "Theoretical m/z 344.975475, Mass diff -0.001 (0 ppm), Formula C20H3ClFO3", "357.06616": "Theoretical m/z 357.069375, Mass diff 0.003 (0 ppm), Formula C20H15ClFO3", "360.02817": "Theoretical m/z 360.022759, Mass diff -0.006 (0 ppm), Formula C21H8ClFNO2", "399.00568": "Theoretical m/z 398.999103, Mass diff -0.007 (0 ppm), Formula C21H10Cl2FO3"}, "num_peaks": "89", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "collision_energy": "70eV", "peaks_json": [[71.08554, 5063.0], [74.01513, 2124.0], [76.03078, 3487.0], [77.03859, 18424.0], [80.91579, 1602.0], [81.92351, 1652.0], [83.08554, 3725.0], [84.0934, 2952.0], [85.10123, 7668.0], [86.9859, 2126.0], [87.04417, 1379.0], [89.03864, 3124.0], [91.05429, 45029.0], [92.06206, 9763.0], [103.05426, 3072.0], [104.06214, 2947.0], [108.96072, 4580.0], [110.95758, 2118.0], [111.11694, 2527.0], [116.0621, 1543.0], [117.01865, 2833.0], [117.06992, 6488.0], [121.06479, 5745.0], [123.11684, 3375.0], [127.03093, 2731.0], [127.14804, 1357.0], [130.03131, 2195.0], [131.08556, 3803.0], [132.02457, 7497.0], [133.01355, 6658.0], [134.03998, 2315.0], [137.00851, 1382.0], [139.05426, 5191.0], [147.06558, 2892.0], [147.11685, 1742.0], [150.04443, 1386.0], [152.06223, 3001.0], [154.0777, 3245.0], [159.06029, 9955.0], [163.00755, 53522.0], [165.00459, 5013.0], [165.06984, 1787.0], [166.07327, 2836.0], [170.05261, 6118.0], [171.95178, 1675.0], [172.06805, 1854.0], [177.05737, 6502.0], [178.0778, 1583.0], [179.08537, 3084.0], [181.06454, 3396.0], [183.08037, 2770.0], [186.04735, 4300.0], [191.00098, 3315.0], [192.98027, 2439.0], [194.99582, 2261.0], [196.97519, 4601.0], [197.97458, 1456.0], [206.06004, 135483.0], [207.03236, 33009.0], [207.06332, 12799.0], [208.03149, 2114.0], [209.01161, 8003.0], [209.08153, 1624.0], [210.99095, 1813.0], [216.05847, 2887.0], [223.06377, 2988.0], [226.04187, 19959.0], [227.03975, 18340.0], [228.02124, 6616.0], [228.03891, 3488.0], [229.00153, 3673.0], [230.98062, 4905.0], [239.09496, 3860.0], [265.02002, 2442.0], [281.05118, 5993.0], [282.05121, 1573.0], [285.00973, 4035.0], [300.06073, 3752.0], [301.05826, 4161.0], [327.03558, 2535.0], [341.01788, 4116.0], [344.97607, 4369.0], [357.06616, 1962.0], [360.02817, 2440.0], [399.00568, 1941.0], [400.98483, 2213.0], [429.08865, 2862.0], [431.08688, 3223.0], [549.16266, 1672.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"73.04681": "Theoretical m/z 73.045353, Mass diff -0.002 (0 ppm), Formula C4H6F", "74.01512": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0136": "Theoretical m/z 81.014053, Mass diff 0 (0 ppm), Formula C5H2F", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.085529, Mass diff 0 (0.13 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09336": "Theoretical m/z 84.093354, Mass diff 0 (0.07 ppm), SMILES *C(*)C1C(*)C1(C)C, Annotation [C6H12]+, Rule of HR False", "95.08555": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "101.0598": "Theoretical m/z 101.059708, Mass diff 0 (0.91 ppm), SMILES COC(=O)CC[CH2+], Annotation [C5H9O2]+, Rule of HR True", "103.05432": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.0621": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06994": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07779": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.09348": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "108.96075": "Theoretical m/z 108.960636, Mass diff 0 (1.05 ppm), SMILES *C(*)C=C(Cl)Cl, Annotation [C3H4Cl2-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.06486": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.11674": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "125.0153": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "127.14815": "Theoretical m/z 127.148676, Mass diff 0 (0 ppm), Formula C9H19", "128.06201": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "132.02441": "Theoretical m/z 132.024408, Mass diff 0 (0.02 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-3H]+, Rule of HR True", "134.04018": "Theoretical m/z 134.040058, Mass diff 0 (0.91 ppm), SMILES *C1=CC(=CC=C1F)C(*)C#N, Annotation [C8H6FN-H]+, Rule of HR True", "146.07256": "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O", "149.13246": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "152.06183": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "153.0697": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "154.07764": "Theoretical m/z 154.07988, Mass diff 0.002 (0 ppm), Formula C6H14ClFN", "159.11673": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "171.01373": "Theoretical m/z 171.014359, Mass diff 0 (0 ppm), Formula C6H10Cl2F", "171.11664": "Theoretical m/z 171.117375, Mass diff 0 (0 ppm), Formula C13H15", "178.07754": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.04921": "Theoretical m/z 179.04969, Mass diff 0 (0 ppm), Formula C13H7O", "179.96388": "Theoretical m/z 179.965245, Mass diff 0.001 (0 ppm), Formula C8ClFNO", "187.05524": "Theoretical m/z 187.055378, Mass diff 0 (0.74 ppm), SMILES *C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C12H9FO-H]+, Rule of HR True", "192.00015": "Theoretical m/z 192, Mass diff -0.001 (0 ppm), Formula C16", "194.09624": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "196.97527": "Theoretical m/z 196.977224, Mass diff 0.001 (0 ppm), Formula C6H7Cl2O3", "198.07138": "Theoretical m/z 198.06808, Mass diff -0.004 (0 ppm), Formula C13H10O2", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "202.07812": "Theoretical m/z 202.078843, Mass diff 0.001 (3.58 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO]+, Rule of HR False", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "210.01073": "Theoretical m/z 210.011052, Mass diff 0 (0 ppm), Formula C13H5ClN", "210.99097": "Theoretical m/z 210.992875, Mass diff 0.001 (0 ppm), Formula C7H9Cl2O3", "215.05012": "Theoretical m/z 215.050287, Mass diff 0 (0.77 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-3H]+, Rule of HR True", "216.05846": "Theoretical m/z 216.058112, Mass diff 0 (1.61 ppm), SMILES *OC(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO2-2H]+, Rule of HR False", "223.06366": "Theoretical m/z 223.062781, Mass diff 0.001 (3.94 ppm), SMILES *OC(C#N)C1=CC=C(*)C(OC=2C=CC=CC2)=C1, Annotation [C14H11NO2-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "237.07901": "Theoretical m/z 237.081296, Mass diff 0.002 (0 ppm), Formula C11H19Cl2O", "254.96245": "Theoretical m/z 254.963767, Mass diff 0.001 (0 ppm), Formula C17ClO", "265.0199": "Theoretical m/z 265.019838, Mass diff -0.001 (0 ppm), Formula C11H12Cl2FO2", "266.99908": "Theoretical m/z 267.000153, Mass diff 0.001 (0 ppm), Formula C19H4Cl", "267.06885": "Theoretical m/z 267.069012, Mass diff 0 (0.61 ppm), SMILES *C(*)C(*)(*)OC(C#N)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C16H14FNO2-4H]+, Rule of HR False", "283.0304": "Theoretical m/z 283.031453, Mass diff 0.001 (0 ppm), Formula C20H8Cl", "285.00964": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO", "300.06079": "Theoretical m/z 300.059145, Mass diff -0.002 (0 ppm), Formula C17H12ClFNO", "301.05817": "Theoretical m/z 301.056224, Mass diff -0.002 (0 ppm), Formula C15H16Cl2FO", "325.9866": "Theoretical m/z 325.987818, Mass diff 0.001 (0 ppm), Formula C22NO3", "341.01749": "Theoretical m/z 341.016946, Mass diff -0.001 (0 ppm), Formula C22H7ClFO", "345.97592": "Theoretical m/z 345.970724, Mass diff -0.006 (0 ppm), Formula C19H2ClFNO3", "355.06976": "Theoretical m/z 355.066788, Mass diff -0.004 (0 ppm), Formula C18H18Cl2FO2", "361.02591": "Theoretical m/z 361.019838, Mass diff -0.007 (0 ppm), Formula C19H12Cl2FO2", "387.00247": "Theoretical m/z 386.999103, Mass diff -0.004 (0 ppm), Formula C20H10Cl2FO3", "415.03635": "Theoretical m/z 415.030403, Mass diff -0.006 (0 ppm), Formula C22H14Cl2FO3"}, "num_peaks": "104", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "collision_energy": "70eV", "peaks_json": [[73.04681, 4230.0], [74.01512, 2702.0], [77.0386, 9757.0], [79.05425, 4635.0], [79.92564, 2475.0], [81.0136, 1427.0], [81.0699, 3656.0], [81.92364, 2914.0], [83.08554, 4804.0], [84.09336, 1250.0], [88.95087, 1897.0], [95.08555, 4577.0], [101.0598, 1166.0], [103.05432, 2216.0], [104.0621, 3046.0], [105.06994, 3258.0], [106.07779, 3674.0], [107.04917, 2407.0], [108.09348, 1135.0], [108.96075, 2983.0], [115.05428, 3333.0], [118.07777, 4231.0], [121.06486, 1193.0], [123.11674, 1263.0], [125.0153, 2381.0], [127.03092, 51873.0], [127.14815, 1571.0], [128.06201, 10304.0], [129.02791, 28291.0], [132.02441, 2842.0], [133.01335, 7614.0], [134.04018, 1644.0], [138.98791, 1538.0], [141.16376, 1115.0], [146.07256, 1334.0], [149.04483, 6455.0], [149.13246, 1564.0], [151.02409, 10695.0], [152.06183, 2463.0], [153.00333, 4110.0], [153.0697, 3536.0], [154.07764, 1095.0], [159.11673, 2863.0], [163.00755, 28547.0], [164.01092, 2317.0], [165.00456, 21174.0], [165.06981, 3165.0], [166.07317, 1825.0], [167.00177, 4485.0], [169.03462, 7641.0], [170.05254, 11559.0], [171.01373, 1288.0], [171.11664, 1269.0], [178.07754, 2074.0], [179.04921, 4811.0], [179.96388, 1240.0], [187.05524, 4136.0], [191.00102, 3073.0], [192.00015, 1085.0], [192.98019, 3817.0], [193.04991, 4191.0], [194.09624, 2201.0], [196.97527, 1658.0], [198.07138, 9306.0], [199.05522, 40328.0], [200.05827, 10267.0], [202.07812, 1159.0], [206.06003, 107486.0], [207.0323, 22767.0], [207.06334, 11800.0], [209.01161, 6119.0], [210.01073, 1101.0], [210.99097, 3578.0], [212.05951, 3131.0], [213.05737, 1864.0], [215.05012, 8532.0], [216.05846, 2685.0], [223.06366, 4015.0], [226.04182, 17924.0], [228.03877, 2990.0], [230.98067, 1226.0], [237.07901, 1501.0], [254.96245, 1080.0], [265.0199, 3829.0], [266.99908, 2739.0], [267.06885, 1627.0], [283.0304, 4748.0], [284.02933, 3279.0], [285.00964, 2307.0], [295.10342, 2742.0], [300.06079, 2839.0], [301.05817, 5982.0], [325.9866, 2206.0], [341.01749, 2464.0], [345.97592, 2995.0], [355.06976, 1468.0], [358.06632, 2074.0], [361.02591, 3136.0], [369.12228, 1597.0], [387.00247, 1557.0], [415.03635, 1417.0], [415.10678, 2093.0], [429.08887, 2799.0], [475.07336, 1286.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01478": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "85.0069": "Theoretical m/z 85.007825, Mass diff 0 (0 ppm), Formula C7H", "86.9629": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "87.02263": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.96787": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "96.98356": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "108.98353": "Theoretical m/z 108.983957, Mass diff 0 (3.91 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "112.97836": "Theoretical m/z 112.979417, Mass diff 0.001 (0 ppm), Formula C5H2ClO", "130.94437": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "152.90523": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "158.93932": "Theoretical m/z 158.939905, Mass diff 0.001 (3.68 ppm), SMILES OC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2O-3H]+, Rule of HR True", "164.90524": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "176.90517": "Theoretical m/z 176.906015, Mass diff 0.001 (4.78 ppm), SMILES C1=CC(=C(C(=C1)Cl)Cl)Cl, Annotation [C6H3Cl3-3H]+, Rule of HR True", "178.90213": "Theoretical m/z 178.898886, Mass diff -0.004 (0 ppm), Formula C3H3Cl4", "180.8997": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "182.897": "Theoretical m/z 182.8938, Mass diff -0.004 (0 ppm), Formula C2H3Cl4O", "226.92047": "Theoretical m/z 226.922208, Mass diff 0.001 (0 ppm), Formula C10H2Cl3", "254.91538": "Theoretical m/z 254.917123, Mass diff 0.001 (0 ppm), Formula C11H2Cl3O", "296.85803": "Theoretical m/z 296.859913, Mass diff 0.001 (0 ppm), Formula C10H2Cl5", "300.85217": "Theoretical m/z 300.854828, Mass diff 0.002 (0 ppm), Formula C9H2Cl5O", "324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "356.84149": "Theoretical m/z 356.836591, Mass diff -0.005 (0 ppm), Formula C12H3Cl6", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "90", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "collision_energy": "70eV", "peaks_json": [[74.01478, 89668.0], [83.97583, 57215.0], [84.04407, 61287.0], [85.0069, 79148.0], [85.10082, 81874.0], [86.9629, 93002.0], [87.02263, 90924.0], [94.96787, 72117.0], [95.97564, 50491.0], [96.98356, 189841.0], [98.98054, 57441.0], [107.97566, 67217.0], [108.98353, 103672.0], [110.96266, 102282.0], [112.97836, 130142.0], [117.93658, 138533.0], [119.93368, 118942.0], [129.93658, 105192.0], [130.94437, 230812.0], [131.94292, 369573.0], [132.94136, 141949.0], [141.93649, 252542.0], [143.93344, 192080.0], [152.90523, 78503.0], [154.90216, 90233.0], [158.93932, 91899.0], [159.93765, 106213.0], [162.42618, 93510.0], [163.42454, 158684.0], [164.4232, 100238.0], [164.90524, 118019.0], [166.90224, 130731.0], [176.90517, 54183.0], [178.90213, 59835.0], [180.8997, 64014.0], [182.897, 58406.0], [191.95181, 212255.0], [193.90781, 366167.0], [193.94888, 148605.0], [194.90631, 426773.0], [195.40808, 55591.0], [195.90485, 368299.0], [196.90337, 143223.0], [207.03134, 98706.0], [226.92047, 142530.0], [227.90945, 72832.0], [228.91762, 133160.0], [254.91538, 134552.0], [256.91248, 145751.0], [261.88931, 927194.0], [262.8923, 100961.0], [263.88635, 1183622.0], [264.88962, 127304.0], [265.88342, 555330.0], [266.88648, 64829.0], [267.88052, 119257.0], [289.88437, 80500.0], [291.8812, 99904.0], [296.85803, 159636.0], [298.85492, 257882.0], [300.85217, 154769.0], [317.87851, 104957.0], [319.87567, 133844.0], [321.8912, 72690.0], [324.8526, 1262208.0], [325.85599, 153923.0], [326.84967, 2054361.0], [327.85297, 237626.0], [328.84668, 1287025.0], [329.85025, 155594.0], [330.84366, 418624.0], [332.84097, 62282.0], [352.84738, 398300.0], [353.85516, 72636.0], [354.84448, 631215.0], [355.85208, 124021.0], [356.84149, 422482.0], [357.84967, 84097.0], [358.83838, 136644.0], [387.81625, 2650596.0], [388.81967, 342415.0], [389.81326, 5015280.0], [390.81659, 636734.0], [391.81024, 4034112.0], [392.81351, 528415.0], [393.80704, 1693016.0], [394.81049, 227318.0], [395.80405, 390456.0], [396.80746, 50570.0], [397.80087, 52807.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"86.96284": "Theoretical m/z 86.963767, Mass diff 0 (0 ppm), Formula C3ClO", "94.96786": "Theoretical m/z 94.968853, Mass diff 0 (0 ppm), Formula C5Cl", "110.96266": "Theoretical m/z 110.963767, Mass diff 0.001 (0 ppm), Formula C5ClO", "118.9445": "Theoretical m/z 118.94553, Mass diff 0 (0 ppm), Formula C4HCl2", "130.94429": "Theoretical m/z 130.94553, Mass diff 0.001 (0 ppm), Formula C5HCl2", "142.94429": "Theoretical m/z 142.944986, Mass diff 0.001 (4.87 ppm), SMILES C1=CC=C(C(=C1)Cl)Cl, Annotation [C6H4Cl2-3H]+, Rule of HR True", "146.93893": "Theoretical m/z 146.940445, Mass diff 0.001 (0 ppm), Formula C5HCl2O", "152.90524": "Theoretical m/z 152.906558, Mass diff 0.001 (0 ppm), Formula C4Cl3", "164.90527": "Theoretical m/z 164.906558, Mass diff 0.001 (0 ppm), Formula C5Cl3", "180.89972": "Theoretical m/z 180.901473, Mass diff 0.001 (0 ppm), Formula C5Cl3O", "260.88162": "Theoretical m/z 260.883236, Mass diff 0.001 (0 ppm), Formula C10HCl4", "264.87558": "Theoretical m/z 264.87815, Mass diff 0.002 (0 ppm), Formula C9HCl4O", "288.87625": "Theoretical m/z 288.87815, Mass diff 0.001 (0 ppm), Formula C11HCl4O", "292.8703": "Theoretical m/z 292.873065, Mass diff 0.002 (0 ppm), Formula C10HCl4O2", "330.81897": "Theoretical m/z 330.820941, Mass diff 0.001 (0 ppm), Formula C10HCl6", "334.81317": "Theoretical m/z 334.815856, Mass diff 0.002 (0 ppm), Formula C9HCl6O", "358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "390.80246": "Theoretical m/z 390.797619, Mass diff -0.005 (0 ppm), Formula C12H2Cl7", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "112", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "collision_energy": "70eV", "peaks_json": [[70.07742, 55811.0], [83.97584, 124375.0], [84.09301, 63580.0], [85.1008, 44180.0], [86.96284, 89725.0], [94.96786, 112366.0], [95.97572, 124441.0], [96.99341, 54076.0], [107.97562, 255652.0], [109.97269, 74748.0], [110.96266, 76834.0], [112.95611, 46242.0], [117.93664, 177057.0], [118.9445, 93770.0], [119.9336, 120800.0], [120.94147, 64975.0], [129.9366, 113390.0], [130.94429, 136394.0], [131.43893, 45910.0], [131.93356, 81863.0], [132.94145, 98595.0], [141.93649, 326110.0], [142.94429, 121606.0], [143.93353, 207083.0], [144.94148, 68912.0], [146.93893, 50308.0], [147.92473, 178266.0], [148.92325, 361165.0], [149.92183, 178166.0], [150.92041, 57772.0], [152.90524, 99486.0], [154.90221, 105846.0], [155.97501, 73447.0], [164.90527, 102741.0], [166.90224, 99132.0], [175.91954, 62617.0], [176.91806, 187085.0], [177.91649, 78704.0], [178.90205, 89972.0], [178.96372, 100207.0], [179.40636, 83250.0], [180.40497, 172769.0], [180.89972, 91042.0], [181.4035, 141674.0], [182.40202, 65541.0], [182.89693, 55144.0], [189.87094, 43454.0], [192.97932, 44894.0], [207.03137, 179836.0], [210.88806, 211692.0], [211.88673, 511796.0], [212.38829, 61729.0], [212.88522, 451317.0], [213.38704, 59068.0], [213.88376, 292831.0], [214.8824, 81431.0], [225.91263, 283898.0], [227.90978, 255517.0], [229.90692, 83931.0], [260.88162, 139351.0], [261.87067, 47021.0], [262.87857, 158807.0], [264.87558, 90913.0], [288.87625, 138480.0], [290.87338, 178437.0], [292.8703, 87079.0], [295.85001, 696813.0], [296.85355, 75529.0], [297.84705, 1126608.0], [298.85007, 133044.0], [299.84409, 755166.0], [300.84735, 68388.0], [301.84116, 234051.0], [323.84454, 63969.0], [325.84186, 123180.0], [326.8501, 77797.0], [327.8392, 77567.0], [330.81897, 134742.0], [332.81604, 222983.0], [334.81317, 195193.0], [336.80984, 78154.0], [351.84003, 90448.0], [353.83649, 162852.0], [355.8342, 106276.0], [358.81348, 924261.0], [359.8169, 111888.0], [360.81058, 1761950.0], [361.81375, 198494.0], [362.80759, 1409802.0], [363.81067, 159081.0], [364.80456, 630755.0], [365.80817, 68402.0], [366.80151, 139753.0], [386.80829, 208596.0], [387.81595, 107118.0], [388.80539, 412518.0], [389.81335, 180327.0], [390.80246, 338341.0], [391.80994, 151320.0], [392.79974, 152128.0], [393.80707, 67545.0], [421.77728, 1936122.0], [422.78058, 252312.0], [423.77426, 4311631.0], [424.77759, 568034.0], [425.77124, 4126381.0], [426.77435, 534219.0], [427.76782, 2193466.0], [428.77124, 284870.0], [429.7648, 701857.0], [430.76816, 99014.0], [431.76166, 130159.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "inchi": "", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01513": "Theoretical m/z 74.015103, Mass diff 0 (0.37 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-4H]+, Rule of HR False", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "89.03861": "Theoretical m/z 89.038575, Mass diff 0 (0.39 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "90.04645": "Theoretical m/z 90.046401, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-2H]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "102.04646": "Theoretical m/z 102.046398, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.08556": "Theoretical m/z 119.085524, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10+H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "131.04919": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "132.05699": "Theoretical m/z 132.056967, Mass diff 0 (0.17 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "29", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "collision_energy": "70eV", "peaks_json": [[74.01513, 433532.0], [76.03078, 483924.0], [77.0386, 8365457.0], [78.04646, 4692553.0], [79.04168, 3352284.0], [89.03861, 2459164.0], [90.04645, 560604.0], [91.05427, 18015294.0], [92.05762, 1599755.0], [102.04646, 1172900.0], [103.05427, 6749555.0], [104.06206, 1355521.0], [105.06993, 9782420.0], [106.07327, 970145.0], [107.04917, 615623.0], [115.05426, 16783564.0], [116.06207, 5539473.0], [117.06987, 19592694.0], [118.07322, 2317303.0], [119.08556, 2206892.0], [121.06479, 12931898.0], [122.06815, 995290.0], [131.04919, 2400102.0], [132.05699, 1659959.0], [133.06482, 5294918.0], [134.06818, 536167.0], [147.08041, 34163156.0], [148.08815, 30406186.0], [149.09154, 3059958.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03857": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04644": "Theoretical m/z 90.046401, Mass diff 0 (0.44 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "107.04908": "Theoretical m/z 107.049141, Mass diff 0 (-0.57 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "165.06976": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.07762": "Theoretical m/z 166.07825, Mass diff 0 (0 ppm), Formula C13H10", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "193.06464": "Theoretical m/z 193.06534, Mass diff 0 (0 ppm), Formula C14H9O", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O", "212.08305": "Theoretical m/z 212.083176, Mass diff 0 (0.6 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2, Annotation [C14H12O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "collision_energy": "70eV", "peaks_json": [[77.03856, 10000285.0], [78.04195, 938126.0], [79.04164, 2090052.0], [89.03857, 2938165.0], [90.04644, 1635453.0], [91.05422, 16525084.0], [92.05756, 922203.0], [95.04915, 419370.0], [105.03348, 32539244.0], [106.0368, 2441540.0], [107.04908, 758367.0], [152.06194, 609541.0], [165.06976, 1762550.0], [166.07762, 724468.0], [167.08539, 6933510.0], [168.08878, 1500957.0], [193.06464, 407508.0], [194.07245, 13609259.0], [195.07578, 1930031.0], [212.08305, 2081700.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.0151": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02296": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "76.03078": "Theoretical m/z 76.030753, Mass diff 0 (0.36 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-2H]+, Rule of HR False", "77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "78.04642": "Theoretical m/z 78.046403, Mass diff 0 (0.22 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6]+, Rule of HR False", "89.03859": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.04647": "Theoretical m/z 90.046401, Mass diff 0 (0.77 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-2H]+, Rule of HR False", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.04915": "Theoretical m/z 95.049141, Mass diff 0 (0.1 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04642": "Theoretical m/z 102.046401, Mass diff 0 (0.19 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-2H]+, Rule of HR False", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "105.0335": "Theoretical m/z 105.03404, Mass diff 0 (0 ppm), Formula C7H5O", "107.04915": "Theoretical m/z 107.049141, Mass diff 0 (0.08 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06204": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "147.04399": "Theoretical m/z 147.044056, Mass diff 0 (0.45 ppm), SMILES *OC(=O)C=CC=1C=CC=CC1, Annotation [C9H8O2-H]+, Rule of HR True", "160.05183": "Theoretical m/z 160.051886, Mass diff 0 (0.35 ppm), SMILES *COC(=O)C=CC=1C=CC=CC1, Annotation [C10H10O2-2H]+, Rule of HR False", "165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "179.08543": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "203.08542": "Theoretical m/z 203.086075, Mass diff 0 (0 ppm), Formula C16H11", "219.08034": "Theoretical m/z 219.08099, Mass diff 0 (0 ppm), Formula C16H11O", "238.0988": "Theoretical m/z 238.098832, Mass diff 0 (0.13 ppm), SMILES O=C(OCC=1C=CC=CC1)C=CC=2C=CC=CC2, Annotation [C16H14O2]+, Rule of HR False"}, "num_peaks": "36", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "collision_energy": "70eV", "peaks_json": [[74.0151, 147036.0], [75.02296, 167708.0], [76.03078, 297841.0], [77.03857, 2943062.0], [78.04642, 562842.0], [79.04166, 827043.0], [89.03859, 983624.0], [90.04647, 350018.0], [91.05424, 10131678.0], [92.05758, 839010.0], [95.04915, 431995.0], [102.04642, 1041195.0], [103.05421, 6881438.0], [104.06203, 1560308.0], [105.0335, 515675.0], [107.04915, 170712.0], [115.05421, 4029798.0], [116.06204, 904284.0], [131.04913, 9143830.0], [132.05247, 997663.0], [147.04399, 743450.0], [160.05183, 169554.0], [165.06979, 356040.0], [178.07758, 2609704.0], [179.08543, 931411.0], [180.08878, 119307.0], [191.0854, 1697811.0], [192.09318, 11527729.0], [193.09659, 1621159.0], [193.10103, 6871272.0], [194.10431, 950942.0], [203.08542, 140059.0], [219.08034, 688993.0], [220.08832, 759191.0], [221.09137, 139322.0], [238.0988, 312402.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "121.02838": "Theoretical m/z 121.028408, Mass diff 0 (0.23 ppm), SMILES *C(=O)C=1C=CC=CC1O, Annotation [C7H6O2-H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067526, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1C(=O)OCC=2C=CC=CC2, Annotation [C14H12O2-2H]+, Rule of HR False", "228.07799": "Theoretical m/z 228.078095, Mass diff 0 (0.46 ppm), SMILES O=C(OCC=1C=CC=CC1)C=2C=CC=CC2O, Annotation [C14H12O3]+, Rule of HR False"}, "num_peaks": "8", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "collision_energy": "70eV", "peaks_json": [[77.03857, 431016.0], [79.04166, 501621.0], [89.03862, 913237.0], [91.05424, 42685428.0], [92.0575, 3918150.0], [121.02838, 991416.0], [210.06744, 947880.0], [228.07799, 1116280.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "80.06204": "Theoretical m/z 80.062052, Mass diff 0 (0.15 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-6H]+, Rule of HR False", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08552": "Theoretical m/z 83.085527, Mass diff 0 (0.08 ppm), SMILES *C(*)C(C)(C)C(*)(*)C, Annotation [C6H14-3H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.08556": "Theoretical m/z 107.085525, Mass diff 0 (0.33 ppm), SMILES *CC1CCC(*)(*)C1(C)C, Annotation [C8H16-5H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True", "137.09607": "Theoretical m/z 137.096088, Mass diff 0 (0.13 ppm), SMILES *C12C(=O)CC(CC1)C2(C)C, Annotation [C9H14O-H]+, Rule of HR True", "152.11949": "Theoretical m/z 152.119569, Mass diff 0 (0.52 ppm), SMILES O=C1CC2CCC1(C)C2(C)C, Annotation [C10H16O]+, Rule of HR False"}, "num_peaks": "21", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "collision_energy": "70eV", "peaks_json": [[77.0386, 1926555.0], [78.03387, 466982.0], [79.04166, 5408103.0], [80.06204, 3028398.0], [81.06988, 15651765.0], [82.07323, 1458468.0], [83.08552, 1332498.0], [91.05426, 3096632.0], [92.05765, 318273.0], [93.06992, 9042472.0], [94.07329, 766166.0], [95.08552, 31268822.0], [96.08886, 2387253.0], [105.06988, 323777.0], [107.08556, 350302.0], [108.09333, 14261850.0], [109.10117, 6993814.0], [110.10899, 1180636.0], [137.09607, 1382040.0], [152.11949, 2934847.0], [153.12285, 328381.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.04917": "Theoretical m/z 71.04969, Mass diff 0 (0 ppm), Formula C4H7O", "77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.06207": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "97.06484": "Theoretical m/z 97.064789, Mass diff 0 (0.53 ppm), SMILES O=C1CC[CH+]CC1, Annotation [C6H9O]+, Rule of HR True", "105.06992": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07774": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "110.07263": "Theoretical m/z 110.072613, Mass diff 0 (0.15 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-4H]+, Rule of HR False", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "33", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "collision_energy": "70eV", "peaks_json": [[70.07324, 365567.0], [71.04917, 1280764.0], [77.03862, 1679679.0], [79.04168, 5654658.0], [80.04501, 735426.0], [81.0699, 8028437.0], [82.07326, 383786.0], [83.08554, 1555164.0], [84.09339, 3649017.0], [91.05428, 2422047.0], [92.06207, 452486.0], [93.06993, 14282294.0], [94.07328, 1776853.0], [95.08556, 2588909.0], [96.09336, 2115295.0], [97.06484, 181761.0], [105.06992, 293375.0], [106.07774, 213256.0], [107.08556, 1504362.0], [108.09336, 4438212.0], [109.09676, 621510.0], [110.07263, 259139.0], [111.08046, 5753359.0], [112.08381, 354631.0], [121.10119, 1493782.0], [125.09611, 4671456.0], [126.09946, 437970.0], [136.1247, 1488295.0], [137.12805, 154333.0], [139.11172, 11739227.0], [140.11508, 1226432.0], [154.13515, 1779026.0], [155.13838, 186376.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C=1C=CC=CC1*, Annotation [C6H6-4H]+, Rule of HR False", "86.01514": "Theoretical m/z 86.01565, Mass diff 0 (0 ppm), Formula C7H2", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "92.0257": "Theoretical m/z 92.025664, Mass diff 0 (0.39 ppm), SMILES *OC=1C=CC=CC1*, Annotation [C6H6O-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "10", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "collision_energy": "70eV", "peaks_json": [[74.01514, 418610.0], [86.01514, 465083.0], [89.0386, 15246661.0], [90.04643, 10795154.0], [91.0498, 770538.0], [92.0257, 437894.0], [118.04131, 31307230.0], [119.04467, 2651082.0], [146.03621, 18322200.0], [147.03954, 1831139.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03862": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "103.0543": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "106.07778": "Theoretical m/z 106.077704, Mass diff 0 (0.72 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-2H]+, Rule of HR False", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "108.09338": "Theoretical m/z 108.093354, Mass diff 0 (0.24 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12]+, Rule of HR False", "115.05427": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.08559": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True", "136.1247": "Theoretical m/z 136.12465, Mass diff 0 (0.37 ppm), SMILES C=C(C)C1CC=C(C)CC1, Annotation [C10H16]+, Rule of HR False"}, "num_peaks": "24", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "collision_energy": "70eV", "peaks_json": [[77.03864, 8246790.0], [78.03393, 1764476.0], [79.0417, 18816324.0], [80.04501, 3673388.0], [81.06992, 2135769.0], [83.04918, 311014.0], [89.03862, 295801.0], [91.0543, 17995308.0], [92.06211, 10077935.0], [93.06995, 25567012.0], [94.07774, 13565374.0], [95.08557, 3666852.0], [97.06487, 2255899.0], [103.0543, 713222.0], [105.06997, 3084284.0], [106.07778, 541803.0], [107.08558, 5924092.0], [108.09338, 1115256.0], [111.0805, 678866.0], [115.05427, 507842.0], [119.08559, 537875.0], [121.10121, 6260196.0], [122.10454, 589702.0], [136.1247, 710005.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "inchi": "", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "93.06989": "Theoretical m/z 93.069879, Mass diff 0 (0.12 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-3H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "103.0542": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "106.0777": "Theoretical m/z 106.077702, Mass diff 0 (0.02 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-4H]+, Rule of HR False", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06479, Mass diff 0 (0.18 ppm), SMILES *C(=CC(*)C(*)(*)C)C(=O)C, Annotation [C7H12O-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06982": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.0855": "Theoretical m/z 119.085525, Mass diff 0 (0.21 ppm), SMILES *C(=CC(*)C(=CCC*)C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10114": "Theoretical m/z 121.101175, Mass diff 0 (0.29 ppm), SMILES *C1=CCCC(C)(C)C1C(*)*, Annotation [C9H16-3H]+, Rule of HR True", "122.07256": "Theoretical m/z 122.072613, Mass diff 0 (0.43 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-4H]+, Rule of HR False", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "131.08553": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10115": "Theoretical m/z 133.10118, Mass diff 0 (0.23 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-5H]+, Rule of HR True", "134.10899": "Theoretical m/z 134.109005, Mass diff 0 (0.11 ppm), SMILES *C=C(C)C(C=C(*)C)C(*)(C)C, Annotation [C10H18-4H]+, Rule of HR False", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True", "145.10101": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "149.09598": "Theoretical m/z 149.096094, Mass diff 0 (0.76 ppm), SMILES *CC=C(C)C(*)C=C(C(=O)C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.14796": "Theoretical m/z 163.148121, Mass diff 0 (0.98 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C, Annotation [C12H20-H]+, Rule of HR True", "191.14285": "Theoretical m/z 191.143039, Mass diff 0 (0.99 ppm), SMILES *C(=CC1C(=CCCC1(C)C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True", "206.1664": "Theoretical m/z 206.16652, Mass diff 0 (0.58 ppm), SMILES O=C(C(=CC1C(=CCCC1(C)C)C)C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "32", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "collision_energy": "70eV", "peaks_json": [[77.03857, 3850046.0], [78.03384, 729946.0], [79.05421, 8470674.0], [81.06988, 868735.0], [91.05421, 19043572.0], [92.05756, 1536483.0], [93.06989, 3205402.0], [95.04913, 1839285.0], [103.0542, 810065.0], [105.06989, 8443182.0], [106.0777, 2014082.0], [107.08549, 30161004.0], [108.08884, 2350779.0], [109.06477, 2749734.0], [115.05418, 1704676.0], [117.06982, 1817285.0], [119.0855, 1911833.0], [121.10114, 1447780.0], [122.07256, 721029.0], [123.08036, 8940262.0], [131.08553, 618276.0], [133.10115, 785071.0], [134.10899, 906243.0], [135.08035, 59527064.0], [136.08371, 4431570.0], [145.10101, 598275.0], [149.09598, 2037649.0], [150.10378, 11015068.0], [151.10713, 1217273.0], [163.14796, 1078953.0], [191.14285, 5548008.0], [206.1664, 989715.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "inchi": "", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03864": "Theoretical m/z 77.038573, Mass diff 0 (0.87 ppm), SMILES *C(C=C(*)C)=C(*)C, Annotation [C6H10-5H]+, Rule of HR True", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-5H]+, Rule of HR True", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-3H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085529, Mass diff 0 (0.33 ppm), SMILES *C(C=C(*)C)=C(C)C*, Annotation [C7H12-H]+, Rule of HR True", "105.06995": "Theoretical m/z 105.069877, Mass diff 0 (0.7 ppm), SMILES *C(C=C(*)C)=C(C)CC*, Annotation [C8H14-5H]+, Rule of HR True", "107.08557": "Theoretical m/z 107.085527, Mass diff 0 (0.4 ppm), SMILES *C1=C(*)C(C)(C)CCC1, Annotation [C8H14-3H]+, Rule of HR True", "109.06485": "Theoretical m/z 109.064792, Mass diff 0 (0.53 ppm), SMILES *C(C=C(*)C(=O)C)=C(*)C, Annotation [C7H10O-H]+, Rule of HR True", "115.05428": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06991": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08557": "Theoretical m/z 119.085525, Mass diff 0 (0.38 ppm), SMILES *C(C=C(*)C)=C(C)CCC*, Annotation [C9H16-5H]+, Rule of HR True", "121.06481": "Theoretical m/z 121.06479, Mass diff 0 (0.16 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.08044": "Theoretical m/z 123.08044, Mass diff 0 (0 ppm), SMILES *C(C=C(C(=O)C)C)=C(*)C, Annotation [C8H12O-H]+, Rule of HR True", "131.0856": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10123": "Theoretical m/z 133.10118, Mass diff 0 (0.37 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08048": "Theoretical m/z 135.080438, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-3H]+, Rule of HR True", "136.08829": "Theoretical m/z 136.088263, Mass diff 0 (0.2 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-2H]+, Rule of HR False", "137.09613": "Theoretical m/z 137.096088, Mass diff 0 (0.31 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)C*, Annotation [C9H14O-H]+, Rule of HR True", "145.10117": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.11678": "Theoretical m/z 147.11683, Mass diff 0 (0.34 ppm), SMILES *C(*)=CC1=C(C)CCCC1(C)C, Annotation [C11H18-3H]+, Rule of HR True", "149.09608": "Theoretical m/z 149.096094, Mass diff 0 (0.09 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CC*, Annotation [C10H16O-3H]+, Rule of HR True", "161.0961": "Theoretical m/z 161.096099, Mass diff 0 (0.01 ppm), SMILES *C(=CC(=C(C)C*)C(*)(C)C)C(=O)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11172": "Theoretical m/z 163.111749, Mass diff 0 (0.18 ppm), SMILES *C(C=C(C(=O)C)C)=C(C)CCC*, Annotation [C11H18O-3H]+, Rule of HR True", "173.1324": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11171": "Theoretical m/z 175.111749, Mass diff 0 (0.22 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "31", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "collision_energy": "70eV", "peaks_json": [[77.03864, 123835.0], [79.04169, 106416.0], [91.0543, 364610.0], [93.06995, 126107.0], [95.08556, 143747.0], [105.06995, 286002.0], [107.08557, 148811.0], [109.06485, 99709.0], [115.05428, 93536.0], [117.06991, 80321.0], [119.08557, 115312.0], [121.06481, 173327.0], [123.08044, 176860.0], [128.0495, 42038.0], [131.0856, 89075.0], [133.10123, 77309.0], [135.08048, 193165.0], [136.08829, 172110.0], [137.09613, 46582.0], [145.10117, 50225.0], [147.11678, 44906.0], [149.09608, 272842.0], [150.10384, 53626.0], [161.0961, 207088.0], [163.11172, 109517.0], [173.1324, 66078.0], [175.11171, 119212.0], [176.11955, 472533.0], [177.12292, 67456.0], [191.14296, 4151788.0], [192.14627, 540478.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"74.01514": "Theoretical m/z 74.015103, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02299": "Theoretical m/z 75.022928, Mass diff 0 (0.83 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.0308": "Theoretical m/z 76.030753, Mass diff 0 (0.62 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *C1=CC=C(C=C1*)C*, Annotation [C7H8-H]+, Rule of HR True", "95.04919": "Theoretical m/z 95.049141, Mass diff 0 (0.52 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "102.04645": "Theoretical m/z 102.046398, Mass diff 0 (0.51 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-4H]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "106.04137": "Theoretical m/z 106.041319, Mass diff 0 (0.48 ppm), SMILES *OC1=CC(=CC=C1*)C*, Annotation [C7H8O-2H]+, Rule of HR False", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-3H]+, Rule of HR True", "116.06204": "Theoretical m/z 116.062048, Mass diff 0 (0.07 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06986": "Theoretical m/z 117.069873, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC=C, Annotation [C9H10-H]+, Rule of HR True", "119.04919": "Theoretical m/z 119.049142, Mass diff 0 (0.4 ppm), SMILES *C1=CC=C(C=C1OC*)C*, Annotation [C8H10O-3H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "134.03615": "Theoretical m/z 134.036231, Mass diff 0 (0.6 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "28", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "collision_energy": "70eV", "peaks_json": [[74.01514, 526102.0], [75.02299, 308879.0], [76.0308, 989723.0], [77.0386, 9158841.0], [78.04645, 8154514.0], [89.0386, 903145.0], [91.05428, 2724468.0], [92.05759, 409742.0], [95.04919, 934322.0], [102.04645, 2343094.0], [103.05426, 14206886.0], [104.06206, 14034967.0], [105.06993, 3057557.0], [106.04137, 358306.0], [115.05426, 1486698.0], [116.06204, 295222.0], [117.06986, 283841.0], [119.04919, 735005.0], [122.06817, 322976.0], [131.04918, 20943296.0], [132.05696, 11329593.0], [133.06035, 1845920.0], [134.03615, 433967.0], [135.04404, 9596707.0], [136.04739, 664289.0], [161.05968, 9970785.0], [162.06741, 28190808.0], [163.07077, 3067274.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"70.07769": "Theoretical m/z 70.077704, Mass diff 0 (0.2 ppm), SMILES CCC(C)C, Annotation [C5H12-2H]+, Rule of HR False", "77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "78.04641": "Theoretical m/z 78.046404, Mass diff 0 (0.08 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-6H]+, Rule of HR False", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08551": "Theoretical m/z 83.085529, Mass diff 0 (0.23 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-H]+, Rule of HR True", "84.09337": "Theoretical m/z 84.093354, Mass diff 0 (0.19 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12]+, Rule of HR False", "85.10115": "Theoretical m/z 85.101179, Mass diff 0 (0.34 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "94.04132": "Theoretical m/z 94.041313, Mass diff 0 (0.07 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08551": "Theoretical m/z 95.085525, Mass diff 0 (0.15 ppm), SMILES CC(C)CC(C)C, Annotation [C7H16-5H]+, Rule of HR True", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06202": "Theoretical m/z 104.06205, Mass diff 0 (0.28 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-8H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "109.10114": "Theoretical m/z 109.101175, Mass diff 0 (0.32 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-3H]+, Rule of HR True", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.06472": "Theoretical m/z 121.06479, Mass diff 0 (0.58 ppm), SMILES O=C1C=C(CC)CCC1, Annotation [C8H12O-3H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06979": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08548": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "136.0881": "Theoretical m/z 136.088263, Mass diff 0 (1.2 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-2H]+, Rule of HR False", "143.08545": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.10106": "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13", "147.08032": "Theoretical m/z 147.080443, Mass diff 0 (0.84 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-5H]+, Rule of HR True", "147.11671": "Theoretical m/z 147.11682, Mass diff 0 (0.75 ppm), SMILES C1=C(CC)C(C)(C)CC1(C)C, Annotation [C11H20-5H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "158.10886": "Theoretical m/z 158.10955, Mass diff 0 (0 ppm), Formula C12H14", "159.11668": "Theoretical m/z 159.117375, Mass diff 0 (0 ppm), Formula C12H15", "161.09596": "Theoretical m/z 161.096099, Mass diff 0 (0.86 ppm), SMILES O=CC1=C(C)C(C)(C)CC1(C)C, Annotation [C11H18O-5H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "165.06966": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.11157": "Theoretical m/z 175.111749, Mass diff 0 (1.02 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)CC2C, Annotation [C12H18O-3H]+, Rule of HR True", "176.11932": "Theoretical m/z 176.119564, Mass diff 0 (1.39 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-4H]+, Rule of HR False", "177.12717": "Theoretical m/z 177.127389, Mass diff 0 (1.24 ppm), SMILES O=CC1=C(C)C(C)(C)C(C)C1(C)C, Annotation [C12H20O-3H]+, Rule of HR True", "188.15579": "Theoretical m/z 188.156501, Mass diff 0 (0 ppm), Formula C14H20", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "65", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "collision_energy": "70eV", "peaks_json": [[70.07769, 170150.0], [77.03856, 1814540.0], [78.04641, 413217.0], [79.05422, 2463108.0], [80.05756, 249871.0], [81.06988, 663347.0], [83.08551, 238097.0], [84.09337, 225824.0], [85.10115, 161900.0], [91.05421, 7705850.0], [92.06203, 1968605.0], [93.06989, 2507284.0], [94.04132, 326314.0], [95.04913, 199492.0], [95.08551, 937654.0], [103.05418, 669563.0], [104.06202, 179308.0], [105.06986, 3613553.0], [106.0732, 378333.0], [107.08548, 6483648.0], [108.08884, 651942.0], [109.10114, 393313.0], [115.05418, 1158181.0], [116.06197, 294714.0], [117.06979, 1187358.0], [118.07759, 164341.0], [119.08548, 3174180.0], [120.08889, 528152.0], [121.06472, 409900.0], [121.10109, 6190964.0], [122.10445, 722073.0], [123.11676, 721114.0], [128.06195, 428537.0], [129.06979, 475669.0], [131.08548, 1541663.0], [132.08893, 221793.0], [133.1011, 2382331.0], [134.1044, 390642.0], [135.08037, 4377674.0], [136.0881, 605487.0], [143.08545, 340766.0], [145.10106, 1379968.0], [146.10443, 204896.0], [147.08032, 610711.0], [147.11671, 1546571.0], [148.12001, 258105.0], [149.09595, 2865356.0], [150.09921, 564037.0], [158.10886, 369370.0], [159.11668, 452141.0], [161.09596, 778786.0], [163.11159, 11112222.0], [164.11935, 2366166.0], [165.06966, 168622.0], [173.13232, 3378604.0], [174.13567, 474777.0], [175.11157, 288224.0], [176.11932, 621004.0], [177.12717, 1444692.0], [178.13046, 248007.0], [188.15579, 251143.0], [191.14282, 15899966.0], [192.14613, 2258648.0], [206.16634, 8855552.0], [207.16969, 1397502.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03825": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "89.0382": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "105.06944": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.0537": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "116.06147": "Theoretical m/z 116.0626, Mass diff 0.001 (0 ppm), Formula C9H8", "117.06932": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "127.05358": "Theoretical m/z 127.054775, Mass diff 0.001 (0 ppm), Formula C10H7", "128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06923": "Theoretical m/z 129.069869, Mass diff 0.001 (4.95 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "139.05356": "Theoretical m/z 139.054775, Mass diff 0.001 (0 ppm), Formula C11H7", "141.06921": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08485": "Theoretical m/z 143.085519, Mass diff 0.001 (4.68 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-3H]+, Rule of HR True", "145.10048": "Theoretical m/z 145.101169, Mass diff 0.001 (4.75 ppm), SMILES C1=CC=C2C(=C1)CCC2(C)C, Annotation [C11H14-H]+, Rule of HR True", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06906": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10028": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "171.11597": "Theoretical m/z 171.11682, Mass diff 0.001 (4.97 ppm), SMILES C1=CC(=CC(=C1)C(C)(C)C)C(C)C, Annotation [C13H20-5H]+, Rule of HR True", "183.07951": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "42", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "collision_energy": "70eV", "peaks_json": [[77.03825, 487857.0], [89.0382, 408829.0], [92.04346, 2593039.0], [93.05132, 721312.0], [105.06944, 463424.0], [115.0537, 2575111.0], [116.06147, 573321.0], [117.06932, 422612.0], [127.05358, 424168.0], [128.06143, 4033858.0], [129.06923, 2929392.0], [130.0771, 715921.0], [131.08493, 4207516.0], [132.08827, 369849.0], [139.05356, 404717.0], [141.06921, 2785824.0], [142.07701, 941978.0], [143.08485, 1608290.0], [145.10048, 1209648.0], [152.06128, 963460.0], [153.06911, 1078484.0], [154.07686, 546139.0], [155.08473, 1824512.0], [156.09254, 1000989.0], [157.10036, 733773.0], [159.11603, 558837.0], [165.06906, 672748.0], [169.10028, 444928.0], [171.11597, 1266821.0], [173.09522, 14969032.0], [174.09854, 1937450.0], [183.07951, 456970.0], [185.09515, 1292289.0], [186.09839, 403025.0], [187.14717, 1664976.0], [188.1185, 500689.0], [201.12636, 703110.0], [229.15759, 32605792.0], [230.16087, 5736290.0], [231.16425, 465113.0], [244.181, 14749756.0], [245.1843, 2726308.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03824": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "85.1008": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "105.06943": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05372": "Theoretical m/z 115.054775, Mass diff 0.001 (0 ppm), Formula C9H7", "117.06934": "Theoretical m/z 117.070425, Mass diff 0.001 (0 ppm), Formula C9H9", "128.06145": "Theoretical m/z 128.062044, Mass diff 0.001 (4.64 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-6H]+, Rule of HR False", "129.06924": "Theoretical m/z 129.069869, Mass diff 0.001 (4.87 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-5H]+, Rule of HR True", "131.08496": "Theoretical m/z 131.085519, Mass diff 0.001 (4.27 ppm), SMILES C1=CC(=CC(=C1)C(C)C)C, Annotation [C10H14-3H]+, Rule of HR True", "141.0692": "Theoretical m/z 141.070425, Mass diff 0.001 (0 ppm), Formula C11H9", "143.08487": "Theoretical m/z 143.086075, Mass diff 0.001 (0 ppm), Formula C11H11", "145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "153.06911": "Theoretical m/z 153.070425, Mass diff 0.001 (0 ppm), Formula C12H9", "155.08473": "Theoretical m/z 155.086075, Mass diff 0.001 (0 ppm), Formula C12H11", "165.06908": "Theoretical m/z 165.070425, Mass diff 0.001 (0 ppm), Formula C13H9", "169.10034": "Theoretical m/z 169.101725, Mass diff 0.001 (0 ppm), Formula C13H13", "173.09523": "Theoretical m/z 173.096094, Mass diff 0.001 (4.99 ppm), SMILES O=C(C1=CC=C(C=C1C)C(C)C)C, Annotation [C12H16O-3H]+, Rule of HR True", "183.07959": "Theoretical m/z 183.08099, Mass diff 0.001 (0 ppm), Formula C13H11O", "185.13156": "Theoretical m/z 185.13247, Mass diff 0.001 (4.92 ppm), SMILES C1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C14H20-3H]+, Rule of HR True", "213.12642": "Theoretical m/z 213.127389, Mass diff 0.001 (4.55 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)CC2(C)C, Annotation [C15H20O-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "40", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "collision_energy": "70eV", "peaks_json": [[77.03824, 493780.0], [85.1008, 485174.0], [105.06943, 427565.0], [115.05372, 2553329.0], [116.05708, 461186.0], [117.06934, 467016.0], [128.06145, 3449773.0], [129.06924, 2017716.0], [130.07712, 442873.0], [131.08496, 2028725.0], [141.0692, 4002902.0], [142.07703, 2241288.0], [143.08487, 1778939.0], [145.10046, 4907542.0], [146.10382, 537103.0], [152.06128, 1044922.0], [153.06911, 1659380.0], [154.0769, 746722.0], [155.08473, 2249678.0], [156.09254, 2443185.0], [157.10037, 1574717.0], [159.11601, 942428.0], [165.06908, 507713.0], [169.10034, 646589.0], [170.10811, 1173260.0], [171.11592, 2856790.0], [172.11928, 467540.0], [173.09523, 2638499.0], [183.07959, 466453.0], [185.13156, 2708116.0], [186.13939, 1443984.0], [187.14716, 7484051.0], [188.1505, 1086975.0], [199.1107, 577317.0], [213.12642, 599437.0], [229.15759, 41551280.0], [230.16087, 7240607.0], [231.16425, 575325.0], [244.18102, 5408562.0], [245.18433, 1000284.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "inchi": "", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "102.04639": "Theoretical m/z 102.046398, Mass diff 0 (0.08 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-4H]+, Rule of HR False", "103.05418": "Theoretical m/z 103.054223, Mass diff 0 (0.42 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-3H]+, Rule of HR True", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C=1C=C(C=CC=1C)C, Annotation [C8H10-H]+, Rule of HR True", "114.12772": "Theoretical m/z 114.128275, Mass diff 0 (0 ppm), Formula C7H16N", "115.05423": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "115.08656": "Theoretical m/z 115.086589, Mass diff 0 (0.26 ppm), SMILES O=C(N)C(N)C(C)C, Annotation [C5H12N2O-H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "133.0885": "Theoretical m/z 133.088599, Mass diff 0 (0.74 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-2H]+, Rule of HR False", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True", "143.08145": "Theoretical m/z 143.081501, Mass diff 0 (0.35 ppm), SMILES O=CNC(C(=O)N)C(C)C, Annotation [C6H12N2O2-H]+, Rule of HR True", "144.06541": "Theoretical m/z 144.065525, Mass diff 0 (0.8 ppm), SMILES O=CCNC(=O)OC(C)C, Annotation [C6H11NO3-H]+, Rule of HR True", "146.05992": "Theoretical m/z 146.060037, Mass diff 0 (0.8 ppm), SMILES O=CNCC1=CC=C(C=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "158.11748": "Theoretical m/z 158.117557, Mass diff 0 (0.49 ppm), SMILES O=C(OC(C)C)NCC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True", "160.07556": "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO", "174.09129": "Theoretical m/z 174.091333, Mass diff 0 (0.25 ppm), SMILES O=C(NC(C1=CC=C(C=C1)C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "202.12248": "Theoretical m/z 202.122644, Mass diff 0 (0.81 ppm), SMILES O=C(NCC1=CC=C(C=C1)C)CC(C)C, Annotation [C13H19NO-3H]+, Rule of HR True"}, "num_peaks": "32", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "collision_energy": "70eV", "peaks_json": [[72.08071, 11868869.0], [77.03853, 1384129.0], [78.04637, 624744.0], [91.0542, 11784661.0], [92.05756, 1162426.0], [93.06988, 2126123.0], [98.05999, 22769174.0], [99.06335, 1399915.0], [102.04639, 635115.0], [103.05418, 957635.0], [104.062, 932450.0], [105.06986, 634005.0], [114.12772, 1442795.0], [115.05423, 4802169.0], [115.08656, 682317.0], [116.07054, 51045976.0], [117.06978, 12261972.0], [118.065, 4640996.0], [119.08544, 27047296.0], [120.08067, 7064958.0], [133.0885, 693784.0], [134.09628, 52546120.0], [135.09959, 5411112.0], [143.08145, 1350994.0], [144.06541, 815234.0], [146.05992, 2377373.0], [158.11748, 5129462.0], [159.12079, 704241.0], [160.07556, 715896.0], [174.09129, 1568845.0], [202.12248, 1563146.0], [217.14607, 609247.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04164": "Theoretical m/z 91.041647, Mass diff 0 (0.08 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04947": "Theoretical m/z 92.049472, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "118.06502": "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "collision_energy": "70eV", "peaks_json": [[77.03853, 3191042.0], [91.04164, 3699709.0], [92.04947, 7294446.0], [93.05727, 74019688.0], [94.06057, 5254457.0], [103.05417, 871798.0], [118.06502, 1548241.0], [119.03653, 2632696.0], [120.08067, 20807214.0], [121.08402, 1775723.0], [137.04703, 45162664.0], [138.05034, 3788916.0], [179.09396, 20385250.0], [180.09726, 2280362.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"81.03347": "Theoretical m/z 81.03404, Mass diff 0 (0 ppm), Formula C5H5O", "109.0285": "Theoretical m/z 109.028408, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2-H]+, Rule of HR True", "110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "137.02325": "Theoretical m/z 137.023319, Mass diff 0 (0.5 ppm), SMILES O=COC1=CC=CC=C1(O), Annotation [C7H6O3-H]+, Rule of HR True", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "7", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "collision_energy": "70eV", "peaks_json": [[81.03347, 8632450.0], [82.04128, 6604554.0], [109.0285, 3433710.0], [110.03617, 159188736.0], [111.03939, 10433191.0], [137.02325, 2063426.0], [152.08307, 18518418.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "inchi": "", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02292": "Theoretical m/z 75.022928, Mass diff 0 (0.1 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "104.04942": "Theoretical m/z 104.049478, Mass diff 0 (0.56 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "110.99956": "Theoretical m/z 110.999607, Mass diff 0 (0.42 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "139.00566": "Theoretical m/z 139.005746, Mass diff 0 (0.62 ppm), SMILES NNC1=CC=C(C=C1)Cl, Annotation [C6H7ClN2-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True", "179.01315": "Theoretical m/z 179.013241, Mass diff 0 (0.51 ppm), SMILES OCC=CNC1=CC=C(C=C1)Cl, Annotation [C9H10ClNO-4H]+, Rule of HR False", "193.01633": "Theoretical m/z 193.016315, Mass diff 0 (0.08 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O-H]+, Rule of HR True", "194.02409": "Theoretical m/z 194.02414, Mass diff 0 (0.26 ppm), SMILES OC1=NN(C=C1)C2=CC=C(C=C2)Cl, Annotation [C9H7ClN2O]+, Rule of HR False", "283.06314": "Theoretical m/z 283.063282, Mass diff 0 (0.5 ppm), SMILES N2=C(OCC=1C=CC=CC=1)C=CN2C3=CC=C(C=C3)Cl, Annotation [C16H13ClN2O-H]+, Rule of HR True", "325.06119": "Theoretical m/z 325.061255, Mass diff 0 (0.2 ppm), SMILES O=CNC1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl, Annotation [C17H14ClN3O2-2H]+, Rule of HR False"}, "num_peaks": "16", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "collision_energy": "70eV", "peaks_json": [[75.02292, 1941698.0], [77.03854, 4987618.0], [78.04639, 2294508.0], [104.04942, 8688712.0], [110.99956, 2409817.0], [132.0443, 121840808.0], [133.04761, 10962368.0], [139.00566, 4016833.0], [141.0027, 1310691.0], [164.0705, 29023748.0], [165.07382, 2566806.0], [179.01315, 2678780.0], [193.01633, 1553056.0], [194.02409, 2333844.0], [283.06314, 3281990.0], [325.06119, 2427058.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04636": "Theoretical m/z 90.046401, Mass diff 0 (0.45 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-2H]+, Rule of HR False", "98.9996": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "118.03201": "Theoretical m/z 118.032108, Mass diff 0 (0.83 ppm), SMILES O=C(N(C)CC)S, Annotation [C4H9NOS-H]+, Rule of HR True", "121.01055": "Theoretical m/z 121.010644, Mass diff 0 (0.78 ppm), SMILES C1=CC=C(C=C1)CS, Annotation [C7H8S-3H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "128.10683": "Theoretical m/z 128.107539, Mass diff 0 (0 ppm), Formula C7H14NO", "132.04765": "Theoretical m/z 132.047763, Mass diff 0 (0.86 ppm), SMILES O=C(N(CC)CC)S, Annotation [C5H11NOS-H]+, Rule of HR True", "154.97153": "Theoretical m/z 154.972224, Mass diff 0 (0 ppm), Formula C7H4ClS", "156.98723": "Theoretical m/z 156.987323, Mass diff 0 (0.6 ppm), SMILES C=1C=C(C=CC=1CS)Cl, Annotation [C7H7ClS-H]+, Rule of HR True", "224.08353": "Theoretical m/z 224.084217, Mass diff 0 (0 ppm), Formula C12H15ClNO", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "27", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "collision_energy": "70eV", "peaks_json": [[72.04432, 73205752.0], [73.04769, 3413076.0], [75.0229, 1266409.0], [77.03851, 1672189.0], [89.03851, 19931046.0], [90.04636, 3807648.0], [98.9996, 5474148.0], [100.0756, 123469712.0], [100.99657, 1714767.0], [101.07893, 6874236.0], [118.03201, 6661496.0], [119.03987, 3721500.0], [121.01055, 2928270.0], [125.01517, 52294492.0], [126.01849, 3946427.0], [127.01216, 16472240.0], [128.01553, 1312243.0], [128.10683, 1240688.0], [132.04765, 10170105.0], [154.97153, 2821956.0], [156.98723, 2067905.0], [224.08353, 10110482.0], [225.08673, 1490780.0], [226.08052, 3106454.0], [257.06329, 16551845.0], [258.0669, 2108335.0], [259.06039, 5927956.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03852": "Theoretical m/z 77.038578, Mass diff 0 (0.75 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05416": "Theoretical m/z 103.054223, Mass diff 0 (0.62 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "105.06984": "Theoretical m/z 105.069873, Mass diff 0 (0.32 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "107.04909": "Theoretical m/z 107.049141, Mass diff 0 (-0.48 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "119.04918": "Theoretical m/z 119.049142, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-3H]+, Rule of HR True", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "14", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "collision_energy": "70eV", "peaks_json": [[77.03852, 9143531.0], [91.05419, 24827492.0], [92.062, 4600860.0], [93.06985, 17958384.0], [94.0732, 1529453.0], [103.05416, 8619170.0], [105.06984, 1514840.0], [107.04909, 3656625.0], [115.05416, 2657342.0], [119.04918, 1839874.0], [121.06469, 151073376.0], [122.06792, 12611880.0], [136.08818, 39089756.0], [137.09149, 3776690.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05417": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "73.02837": "Theoretical m/z 73.028954, Mass diff 0 (0 ppm), Formula C3H5O2", "74.01502": "Theoretical m/z 74.01565, Mass diff 0 (0 ppm), Formula C6H2", "75.02289": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04636": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05416": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "81.06984": "Theoretical m/z 81.069878, Mass diff 0 (-0.46 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "82.07763": "Theoretical m/z 82.07825, Mass diff 0 (0 ppm), Formula C6H10", "82.94488": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "85.97913": "Theoretical m/z 85.979752, Mass diff 0 (0 ppm), Formula C3HClN", "86.03617": "Theoretical m/z 86.036779, Mass diff 0 (0 ppm), Formula C4H6O2", "87.04398": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "88.0181": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.04907": "Theoretical m/z 95.049141, Mass diff 0 (-0.75 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "95.08546": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "97.97918": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "104.06193": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.94486": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "108.05691": "Theoretical m/z 108.057515, Mass diff 0 (0 ppm), Formula C7H8O", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.97909": "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN", "111.04388": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "121.06468": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "125.05957": "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2", "126.06738": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "128.04922": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "133.06468": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "135.08025": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "138.99435": "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO", "139.07532": "Theoretical m/z 139.075905, Mass diff 0 (0 ppm), Formula C8H11O2", "144.96045": "Theoretical m/z 144.960636, Mass diff 0 (1.28 ppm), SMILES C=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H4Cl2-H]+, Rule of HR True", "151.07526": "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2", "152.99748": "Theoretical m/z 152.997595, Mass diff 0 (0.75 ppm), SMILES O=CNC=1C=CC=C(C=1)Cl, Annotation [C7H6ClNO-2H]+, Rule of HR False", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "173.95067": "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "201.94553": "Theoretical m/z 201.946259, Mass diff 0 (0 ppm), Formula C7H2Cl2NO2", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "138", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "collision_energy": "70eV", "peaks_json": [[67.05417, 189052.0], [69.06981, 1240120.0], [70.07766, 472556.0], [71.08546, 867766.0], [71.97602, 54988.0], [72.98389, 290716.0], [73.02837, 56834.0], [74.01502, 207832.0], [75.02289, 209830.0], [77.0385, 66458.0], [78.04636, 66653.0], [79.05416, 71431.0], [81.06984, 147216.0], [82.07763, 224874.0], [82.94488, 105125.0], [83.08545, 1032009.0], [83.97602, 78155.0], [84.09332, 495011.0], [84.94197, 156830.0], [85.02834, 156884.0], [85.1011, 1634558.0], [85.97913, 61350.0], [86.03617, 62897.0], [86.10443, 188860.0], [86.98087, 39777.0], [87.01026, 102690.0], [87.04398, 112733.0], [88.0181, 218420.0], [89.03851, 431111.0], [90.03379, 463111.0], [92.06197, 30446.0], [93.06986, 83654.0], [95.04907, 33709.0], [95.08546, 276620.0], [95.97601, 35391.0], [96.98391, 518511.0], [97.10112, 505605.0], [97.97918, 64038.0], [98.03616, 172516.0], [98.10895, 87779.0], [98.98093, 337883.0], [99.04396, 342515.0], [99.11674, 167453.0], [99.97617, 44418.0], [100.99657, 51879.0], [101.07896, 221400.0], [104.06193, 63731.0], [105.06981, 36720.0], [106.94486, 142348.0], [108.05691, 78288.0], [108.98388, 528696.0], [109.10111, 97604.0], [109.97909, 109826.0], [110.10892, 120370.0], [110.98087, 181604.0], [111.04388, 40591.0], [111.11673, 567806.0], [111.97617, 36877.0], [112.12454, 133143.0], [113.13232, 189833.0], [114.13578, 35052.0], [121.06468, 62875.0], [123.11668, 48574.0], [123.99477, 1637774.0], [124.12463, 100262.0], [125.00257, 2042900.0], [125.05957, 46273.0], [125.13237, 220033.0], [125.99178, 708136.0], [126.06738, 163630.0], [127.01214, 665113.0], [127.14799, 228601.0], [128.04922, 34146.0], [128.06187, 72299.0], [129.0697, 91141.0], [132.9605, 1732847.0], [133.01334, 765757.0], [133.06468, 34283.0], [133.96379, 91411.0], [134.9575, 1076363.0], [135.08025, 48109.0], [135.96094, 42345.0], [136.95456, 132100.0], [137.02319, 45013.0], [138.99435, 31935.0], [139.07532, 39313.0], [139.148, 30899.0], [141.01446, 56617.0], [141.06972, 42165.0], [144.96045, 81236.0], [145.06467, 72377.0], [146.95749, 45674.0], [147.08028, 40447.0], [151.07526, 78408.0], [152.99748, 82484.0], [153.06972, 81551.0], [158.96364, 510054.0], [159.97142, 2886702.0], [160.9792, 930459.0], [161.96841, 1782710.0], [162.97624, 397446.0], [163.07523, 48965.0], [163.1481, 49726.0], [163.96542, 353824.0], [172.96663, 364088.0], [173.95067, 69137.0], [174.96368, 176685.0], [182.02394, 219299.0], [183.01305, 29099.0], [186.95848, 1299606.0], [187.96631, 313718.0], [188.95548, 857536.0], [189.96332, 186926.0], [190.95245, 137352.0], [191.9604, 47830.0], [195.08029, 44992.0], [197.09592, 34790.0], [198.95735, 92614.0], [199.99004, 68767.0], [200.10416, 41752.0], [201.94553, 67186.0], [202.95348, 33251.0], [209.08081, 61783.0], [221.08427, 44558.0], [223.03563, 36818.0], [239.00398, 30737.0], [248.0112, 2075778.0], [249.01437, 81828.0], [250.00818, 1307328.0], [251.0116, 74515.0], [252.00517, 181091.0], [252.98311, 32483.0], [258.0669, 57263.0], [282.05035, 44010.0], [283.048, 46646.0], [301.01404, 30635.0], [305.02228, 45764.0], [447.34622, 81413.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07767": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03071": "Theoretical m/z 76.030753, Mass diff 0 (0.56 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "81.06985": "Theoretical m/z 81.069878, Mass diff 0 (-0.34 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "88.01812": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.06197": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04128": "Theoretical m/z 94.041313, Mass diff 0 (-0.35 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "104.06197": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "154.94893": "Theoretical m/z 154.949085, Mass diff 0 (1 ppm), SMILES C1=CC=C(C=C1)Br, Annotation [C6H5Br-H]+, Rule of HR True", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "182.95514": "Theoretical m/z 182.955785, Mass diff 0 (0 ppm), Formula C6H4BrN2", "183.97568": "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "208.97055": "Theoretical m/z 208.971435, Mass diff 0 (0 ppm), Formula C8H6BrN2", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "57", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "collision_energy": "70eV", "peaks_json": [[69.06982, 79294.0], [70.07767, 70474.0], [71.08547, 67846.0], [74.01505, 127625.0], [75.0229, 397199.0], [76.03071, 324682.0], [81.06985, 62803.0], [85.10112, 274891.0], [88.01812, 73402.0], [90.03382, 1740254.0], [91.04161, 4286118.0], [92.06197, 486809.0], [93.06985, 63603.0], [94.04128, 80858.0], [97.10116, 81181.0], [104.06197, 69168.0], [115.05416, 62621.0], [116.93333, 568369.0], [118.07758, 54780.0], [118.9313, 597649.0], [119.03649, 267143.0], [120.05692, 55021.0], [141.01453, 54888.0], [142.949, 1321804.0], [143.95229, 77689.0], [144.94694, 1331059.0], [145.95021, 64352.0], [147.08029, 182728.0], [148.06293, 247504.0], [154.94893, 381076.0], [156.94696, 395936.0], [168.95209, 1030472.0], [169.95987, 5315114.0], [170.95, 1887914.0], [171.95775, 5272697.0], [172.96568, 835619.0], [182.95514, 466989.0], [183.97568, 89754.0], [184.95309, 459024.0], [185.09596, 63130.0], [185.97357, 66438.0], [196.94698, 2048888.0], [197.04176, 67757.0], [197.95477, 626413.0], [198.0499, 67957.0], [198.94492, 2122378.0], [199.95273, 628910.0], [205.12239, 53628.0], [208.97055, 62176.0], [209.97867, 148722.0], [210.96874, 63647.0], [211.97658, 172472.0], [227.97127, 58107.0], [257.99976, 4258880.0], [259.00308, 400973.0], [259.99765, 4177426.0], [261.00098, 416740.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "inchi": "", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "74.01505": "Theoretical m/z 74.015103, Mass diff 0 (0.71 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-4H]+, Rule of HR False", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04639": "Theoretical m/z 78.046403, Mass diff 0 (0.16 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "85.02834": "Theoretical m/z 85.028954, Mass diff 0 (0 ppm), Formula C4H5O2", "88.01814": "Theoretical m/z 88.018724, Mass diff 0 (0 ppm), Formula C6H2N", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.04129": "Theoretical m/z 106.041865, Mass diff 0 (0 ppm), Formula C7H6O", "110.99953": "Theoretical m/z 110.999607, Mass diff 0 (0.69 ppm), SMILES C1=CC=C(C=C1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08548": "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11", "120.05692": "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "123.9948": "Theoretical m/z 123.995402, Mass diff 0 (0 ppm), Formula C6H3ClN", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "131.04906": "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O", "139.0056": "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "166.08978": "Theoretical m/z 166.086804, Mass diff -0.004 (0 ppm), Formula C9H12NO2", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "56", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "collision_energy": "70eV", "peaks_json": [[72.98392, 1035007.0], [74.01505, 319609.0], [75.02291, 1404798.0], [77.03853, 210505.0], [78.04639, 238004.0], [84.09333, 236042.0], [85.02834, 211390.0], [85.10113, 185716.0], [86.10447, 117583.0], [88.01814, 125884.0], [89.03851, 216801.0], [90.03381, 3218316.0], [91.05419, 882804.0], [92.05753, 333877.0], [98.03618, 128731.0], [98.99955, 5853586.0], [99.11677, 275919.0], [100.00285, 437425.0], [100.99663, 1904012.0], [105.06986, 525917.0], [106.04129, 307629.0], [110.99953, 579574.0], [112.99657, 293482.0], [117.06979, 236643.0], [118.07758, 192884.0], [119.08548, 622656.0], [120.05692, 214442.0], [121.0647, 522914.0], [123.9948, 113051.0], [125.00259, 2180260.0], [126.01041, 9824004.0], [127.01817, 2145518.0], [128.00742, 3227433.0], [128.06189, 130867.0], [129.01514, 530830.0], [131.04906, 328051.0], [139.0056, 513746.0], [141.01454, 149823.0], [146.07253, 306212.0], [148.08371, 477787.0], [152.99745, 2812478.0], [154.00523, 986662.0], [154.99452, 877413.0], [156.00223, 293103.0], [161.09598, 216120.0], [166.02911, 175700.0], [166.08978, 210617.0], [175.07523, 149037.0], [191.10644, 357922.0], [214.05022, 6243574.0], [215.05338, 622235.0], [216.04733, 1995569.0], [217.05081, 186795.0], [219.13779, 556278.0], [232.21826, 191915.0], [234.16132, 103293.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.05725": "Theoretical m/z 69.057303, Mass diff 0 (0.77 ppm), SMILES NC(=CC)C, Annotation [C4H9N-2H]+, Rule of HR False", "69.06982": "Theoretical m/z 69.069873, Mass diff 0 (0.77 ppm), SMILES C(=C(C)C)C, Annotation [C5H10-H]+, Rule of HR True", "72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "83.02392": "Theoretical m/z 83.024538, Mass diff 0 (0 ppm), Formula C3H3N2O", "96.04431": "Theoretical m/z 96.044389, Mass diff 0 (0.82 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True", "109.07597": "Theoretical m/z 109.076025, Mass diff 0 (0.5 ppm), SMILES N=1C=NC(=C(C=1)C)C, Annotation [C6H8N2+H]+, Rule of HR True", "110.05997": "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO", "123.05514": "Theoretical m/z 123.055286, Mass diff 0 (1.19 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True", "124.0756": "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO", "125.07084": "Theoretical m/z 125.070936, Mass diff 0 (0.77 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O+H]+, Rule of HR True", "137.07085": "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O", "150.10249": "Theoretical m/z 150.102573, Mass diff 0 (0.55 ppm), SMILES N1=CC(=C(N=C1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True", "165.08975": "Theoretical m/z 165.089667, Mass diff 0 (0.5 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-2H]+, Rule of HR False", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "collision_energy": "70eV", "peaks_json": [[69.05725, 3213044.0], [69.06982, 3115614.0], [72.04431, 21660028.0], [83.02392, 2352151.0], [96.04431, 6457074.0], [109.07597, 6503936.0], [110.05997, 8320439.0], [123.05514, 7939756.0], [124.0756, 2217595.0], [125.07084, 2386296.0], [137.07085, 11306251.0], [138.07864, 9143825.0], [150.10249, 2854735.0], [152.08171, 4916438.0], [165.08975, 2687388.0], [166.09738, 194250800.0], [167.10057, 19252846.0], [193.0845, 5387972.0], [238.1422, 29782884.0], [239.14543, 3816677.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05426": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06994": "Theoretical m/z 105.069873, Mass diff 0 (0.63 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.05731": "Theoretical m/z 117.057301, Mass diff 0 (0.08 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-4H]+, Rule of HR False", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "120.08077": "Theoretical m/z 120.080776, Mass diff 0 (0.05 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "132.08078": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "133.08859": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "146.09651": "Theoretical m/z 146.096429, Mass diff 0 (0.55 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True", "147.10436": "Theoretical m/z 147.104254, Mass diff 0 (0.72 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-2H]+, Rule of HR False", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "162.12775": "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N", "174.09148": "Theoretical m/z 174.091333, Mass diff 0 (0.85 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-3H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "202.08633": "Theoretical m/z 202.086252, Mass diff 0 (0.39 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-3H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True", "325.16748": "Theoretical m/z 325.167237, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C(N(C(=O)CC1=CC=CC=C1)C=2C(=CC=CC=2C)C)C, Annotation [C20H23NO3]+, Rule of HR False"}, "num_peaks": "33", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "collision_energy": "70eV", "peaks_json": [[77.0386, 4873046.0], [79.05426, 6871117.0], [91.05426, 53594916.0], [92.05759, 4553482.0], [103.05426, 2745110.0], [105.06994, 7109329.0], [117.05731, 13558197.0], [118.0651, 8048281.0], [120.08077, 2906964.0], [121.10119, 7816492.0], [132.08078, 14732305.0], [133.08859, 6282428.0], [146.09651, 11727684.0], [147.10436, 8219070.0], [148.11203, 242091696.0], [149.11537, 26461248.0], [162.12775, 5650417.0], [174.09148, 12331762.0], [176.10707, 61905332.0], [177.11034, 7250766.0], [202.08633, 12635361.0], [204.10211, 29720764.0], [205.10539, 3782631.0], [206.11768, 51674160.0], [207.12549, 27718816.0], [208.12889, 3976375.0], [234.11256, 24516968.0], [235.11583, 3156373.0], [239.13057, 2606493.0], [266.15402, 25079834.0], [267.15729, 5023788.0], [293.14099, 8124682.0], [325.16748, 2926786.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "inchi": "", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "112.97878": "Theoretical m/z 112.979417, Mass diff 0 (0 ppm), Formula C5H2ClO", "115.03894": "Theoretical m/z 115.039519, Mass diff 0 (0 ppm), Formula C5H7O3", "126.06742": "Theoretical m/z 126.06808, Mass diff 0 (0 ppm), Formula C7H10O2", "126.98189": "Theoretical m/z 126.979811, Mass diff -0.003 (0 ppm), Formula C2H4ClO4", "140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "142.00543": "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO", "142.97075": "Theoretical m/z 142.968853, Mass diff -0.002 (0 ppm), Formula C9Cl", "143.08543": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "149.02327": "Theoretical m/z 149.023869, Mass diff 0 (0 ppm), Formula C8H5O3", "154.00532": "Theoretical m/z 154.005966, Mass diff 0 (0 ppm), Formula C7H5ClNO", "154.98924": "Theoretical m/z 154.989435, Mass diff 0 (1.26 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-3H]+, Rule of HR True", "155.06024": "Theoretical m/z 155.062753, Mass diff 0.002 (0 ppm), Formula C9H12Cl", "155.99707": "Theoretical m/z 155.99726, Mass diff 0 (1.22 ppm), SMILES OC=1C=C(OC)C=CC=1Cl, Annotation [C7H7ClO2-2H]+, Rule of HR False", "156.98637": "Theoretical m/z 156.984503, Mass diff -0.002 (0 ppm), Formula C10H2Cl", "169.00502": "Theoretical m/z 169.005632, Mass diff 0 (0 ppm), Formula C8H6ClO2", "170.00023": "Theoretical m/z 170.000881, Mass diff 0 (0 ppm), Formula C7H5ClNO2", "179.00096": "Theoretical m/z 178.998048, Mass diff -0.003 (0 ppm), Formula C8H3O5", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "196.98486": "Theoretical m/z 196.987484, Mass diff 0.002 (0 ppm), Formula C11HO4", "197.02367": "Theoretical m/z 197.02381, Mass diff 0 (0.71 ppm), SMILES N=CC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO2-2H]+, Rule of HR False", "197.99528": "Theoretical m/z 197.995796, Mass diff 0 (0 ppm), Formula C8H5ClNO3", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO", "213.01862": "Theoretical m/z 213.018729, Mass diff 0 (0.51 ppm), SMILES N=C(O)C1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H10ClNO3-2H]+, Rule of HR False", "291.12601": "Theoretical m/z 291.123249, Mass diff -0.003 (0 ppm), Formula C16H19O5"}, "num_peaks": "35", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "collision_energy": "70eV", "peaks_json": [[75.0229, 105276.0], [77.03854, 115672.0], [112.97878, 243911.0], [115.03894, 86385.0], [125.98657, 190933.0], [126.06742, 185089.0], [126.98189, 107607.0], [127.98357, 108224.0], [140.97365, 843914.0], [142.00543, 145901.0], [142.97075, 359197.0], [143.00711, 114246.0], [143.08543, 133841.0], [149.02327, 106995.0], [154.00532, 92075.0], [154.98924, 199219.0], [155.06024, 224072.0], [155.99707, 227109.0], [156.98637, 84265.0], [169.00502, 198272.0], [170.00023, 296423.0], [179.00096, 473982.0], [183.99214, 2800772.0], [184.99551, 323424.0], [185.98914, 841734.0], [194.99594, 192031.0], [196.98486, 184802.0], [197.02367, 117201.0], [197.99528, 174846.0], [199.01553, 8251376.0], [200.01884, 840337.0], [201.01256, 2591049.0], [202.01592, 292766.0], [213.01862, 160831.0], [291.12601, 97188.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "inchi": "", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"76.01814": "Theoretical m/z 76.018174, Mass diff 0 (0.45 ppm), SMILES N=1C=CC=CC=1, Annotation [C5H5N-3H]+, Rule of HR True", "84.98389": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "87.02291": "Theoretical m/z 87.023475, Mass diff 0 (0 ppm), Formula C7H3", "94.02873": "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "130.00532": "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO", "139.05418": "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "164.04933": "Theoretical m/z 164.050024, Mass diff 0 (0 ppm), Formula C12H6N", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "201.03388": "Theoretical m/z 201.033972, Mass diff 0 (0.46 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-2H]+, Rule of HR False", "202.0417": "Theoretical m/z 202.041797, Mass diff 0 (0.48 ppm), SMILES NC1=CC=CC=C1C2=CC=C(C=C2)Cl, Annotation [C12H10ClN-H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "230.03665": "Theoretical m/z 230.036716, Mass diff 0 (0.29 ppm), SMILES O=CNC2=CC=CC=C2(C1=CC=C(C=C1)Cl), Annotation [C13H10ClNO-H]+, Rule of HR True", "271.08636": "Theoretical m/z 271.086603, Mass diff 0 (0.89 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=CC=C1))C3=CN=CC=C3, Annotation [C18H14N2O-3H]+, Rule of HR True", "305.04742": "Theoretical m/z 305.048166, Mass diff 0 (0 ppm), Formula C18H10ClN2O", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "325.02911": "Theoretical m/z 325.029929, Mass diff 0 (0 ppm), Formula C18H11Cl2N2", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "46", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "collision_energy": "70eV", "peaks_json": [[76.01814, 10582415.0], [84.98389, 1935522.0], [87.02291, 1737018.0], [94.02873, 7383369.0], [95.08548, 1824911.0], [111.11678, 1579215.0], [111.99476, 41749140.0], [112.99812, 5925957.0], [113.99184, 16379348.0], [114.04636, 1426646.0], [115.05416, 1645781.0], [130.00532, 1967671.0], [138.04636, 2105353.0], [139.05418, 12504047.0], [139.98964, 132083136.0], [140.04935, 7393068.0], [140.99293, 8896231.0], [141.98671, 40299688.0], [142.99008, 1800805.0], [150.04628, 1338520.0], [152.06192, 1795807.0], [164.04933, 1773901.0], [166.06508, 15334133.0], [167.07283, 19326010.0], [168.07613, 2184450.0], [201.03388, 4933660.0], [202.0417, 3153368.0], [203.03085, 2278382.0], [204.03365, 14039655.0], [205.0369, 1603450.0], [206.03064, 4100392.0], [230.03665, 10106663.0], [231.03989, 1716098.0], [232.03372, 2693833.0], [271.08636, 2378171.0], [305.04742, 1524045.0], [307.06305, 18464352.0], [308.06641, 3455549.0], [309.06009, 5247268.0], [325.02911, 5033886.0], [327.02606, 2646276.0], [342.03207, 60513996.0], [343.03546, 12110831.0], [344.02899, 39416760.0], [345.03244, 6461329.0], [346.02585, 4806558.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"82.02869": "Theoretical m/z 82.028741, Mass diff 0 (0.62 ppm), SMILES O=CC=CNC, Annotation [C4H7NO-3H]+, Rule of HR True", "123.99475": "Theoretical m/z 123.994851, Mass diff 0 (0.82 ppm), SMILES NC=1C=CC(=CC=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.99178": "Theoretical m/z 125.992208, Mass diff 0 (0 ppm), Formula C3H3ClF2N", "179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "196.98735": "Theoretical m/z 196.987418, Mass diff 0 (0.34 ppm), SMILES O=CNC=1C=CC(=C(C=1)C(=O)O)Cl, Annotation [C8H6ClNO3-2H]+, Rule of HR False", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "collision_energy": "70eV", "peaks_json": [[82.02869, 5575546.0], [123.99475, 22355568.0], [125.99178, 7112878.0], [179.98451, 107604368.0], [180.98781, 9480369.0], [181.98148, 34751428.0], [182.98496, 3204502.0], [196.98735, 4067410.0], [331.00891, 290431168.0], [332.0123, 40438952.0], [333.00571, 93260048.0], [334.00922, 12213344.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"67.05419": "Theoretical m/z 67.054775, Mass diff 0 (0 ppm), Formula C5H7", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "99.02285": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "101.03854": "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05416": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "113.03848": "Theoretical m/z 113.039125, Mass diff 0 (0 ppm), Formula C9H5", "114.03379": "Theoretical m/z 114.034374, Mass diff 0 (0 ppm), Formula C8H4N", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06197": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "122.99952": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04936": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "141.05716": "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N", "141.06975": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.08548": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "144.09331": "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12", "149.01529": "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "151.03084": "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl", "155.06024": "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "170.09631": "Theoretical m/z 170.096429, Mass diff 0 (0.7 ppm), SMILES N#CC(C1=CC=CC=C1)CCCC, Annotation [C12H15N-3H]+, Rule of HR True", "178.04178": "Theoretical m/z 178.041797, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "184.11198": "Theoretical m/z 184.112069, Mass diff 0 (0.49 ppm), SMILES N#CC(C1=CC=CC=C1)(C)CCCC, Annotation [C13H17N-3H]+, Rule of HR True", "192.03215": "Theoretical m/z 192.032297, Mass diff 0 (0.76 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CNN, Annotation [C9H10ClN3-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "218.04797": "Theoretical m/z 218.047952, Mass diff 0 (0.08 ppm), SMILES N=1C=NN(C=1)CC(C2=CC=C(C=C2)Cl)C, Annotation [C11H12ClN3-3H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True", "288.11359": "Theoretical m/z 288.113618, Mass diff 0 (0.1 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(CN2N=CN=C2)CCCC, Annotation [C15H17ClN4]+, Rule of HR False"}, "num_peaks": "70", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "collision_energy": "70eV", "peaks_json": [[67.05419, 896719.0], [75.02291, 1496786.0], [77.03853, 1199480.0], [82.03995, 7425222.0], [83.04775, 2551516.0], [89.03854, 1458188.0], [99.02285, 666513.0], [101.03854, 1466477.0], [102.04636, 3579008.0], [103.05416, 706009.0], [113.03848, 679938.0], [114.03379, 2628585.0], [115.05418, 4653828.0], [116.06197, 1639095.0], [117.06979, 896293.0], [122.99952, 2473776.0], [125.0152, 17011812.0], [126.01853, 1658755.0], [127.01221, 6991392.0], [128.04938, 10842621.0], [129.06972, 4488846.0], [130.07759, 670450.0], [136.00742, 1260442.0], [137.0152, 10490652.0], [138.01851, 1556720.0], [139.01221, 3999783.0], [140.04936, 2353825.0], [141.05716, 1052932.0], [141.06975, 1604814.0], [142.07767, 1093221.0], [143.08548, 4351266.0], [144.09331, 3838116.0], [149.01529, 1210166.0], [150.01045, 32701960.0], [151.03084, 5259864.0], [152.03859, 30460868.0], [153.04193, 3772260.0], [154.03566, 6962086.0], [155.06024, 1359284.0], [163.01825, 8436625.0], [164.026, 9636127.0], [165.01537, 3981659.0], [165.02953, 1337405.0], [166.02313, 3174668.0], [167.07288, 728301.0], [170.09631, 1366988.0], [171.10411, 3145556.0], [176.03871, 3654913.0], [177.03401, 1250622.0], [178.04178, 3141150.0], [179.02441, 64768152.0], [179.06207, 19659202.0], [180.0277, 7309216.0], [181.02135, 21176028.0], [181.05907, 6404916.0], [182.02467, 2366087.0], [182.06247, 814643.0], [184.11198, 2804486.0], [191.04959, 689840.0], [192.03215, 852731.0], [206.07307, 7049906.0], [207.07628, 809241.0], [208.06995, 2040189.0], [218.04797, 708456.0], [219.08092, 2120840.0], [220.08389, 665818.0], [245.05876, 13485711.0], [246.06206, 1734494.0], [247.05577, 4295750.0], [288.11359, 1245660.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "78.04638": "Theoretical m/z 78.04695, Mass diff 0 (0 ppm), Formula C6H6", "79.05419": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04642": "Theoretical m/z 90.046401, Mass diff 0 (0.22 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06982": "Theoretical m/z 93.069876, Mass diff 0 (0.6 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8+H]+, Rule of HR True", "102.04633": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.062": "Theoretical m/z 104.062048, Mass diff 0 (0.47 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-2H]+, Rule of HR False", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "111.04408": "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "128.06192": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.0697": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "130.06508": "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "134.09628": "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N", "135.08022": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "145.07588": "Theoretical m/z 145.076018, Mass diff 0 (0.95 ppm), SMILES C1=CC(=C(NNC)C(=C1)C)C, Annotation [C9H14N2-5H]+, Rule of HR True", "146.05986": "Theoretical m/z 146.060037, Mass diff 0 (1.21 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-3H]+, Rule of HR True", "147.06786": "Theoretical m/z 147.067862, Mass diff 0 (0.01 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-2H]+, Rule of HR False", "148.07556": "Theoretical m/z 148.075687, Mass diff 0 (0.86 ppm), SMILES O=CNC1=C(C=CC=C1C)C, Annotation [C9H11NO-H]+, Rule of HR True", "159.09158": "Theoretical m/z 159.091674, Mass diff 0 (0.59 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-5H]+, Rule of HR True", "160.07562": "Theoretical m/z 160.075693, Mass diff 0 (0.45 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True", "161.10715": "Theoretical m/z 161.107324, Mass diff 0 (1.08 ppm), SMILES C1=CC(=C(NNCC)C(=C1)C)C, Annotation [C10H16N2-3H]+, Rule of HR True", "162.05467": "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "166.06506": "Theoretical m/z 166.062994, Mass diff -0.003 (0 ppm), Formula C9H10O3", "167.07286": "Theoretical m/z 167.070819, Mass diff -0.003 (0 ppm), Formula C9H11O3", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "180.08075": "Theoretical m/z 180.08078, Mass diff 0 (-0.17 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.08859": "Theoretical m/z 181.086469, Mass diff -0.003 (0 ppm), Formula C10H13O3", "182.07265": "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O", "184.07555": "Theoretical m/z 184.076239, Mass diff 0 (0 ppm), Formula C12H10NO", "192.10182": "Theoretical m/z 192.101902, Mass diff 0 (0.43 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True", "210.06743": "Theoretical m/z 210.06808, Mass diff 0 (0 ppm), Formula C14H10O2", "211.07071": "Theoretical m/z 211.071882, Mass diff 0.001 (0 ppm), Formula C9H11N2O4", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True", "278.12595": "Theoretical m/z 278.126099, Mass diff 0 (0.54 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC=2C)C, Annotation [C14H18N2O4]+, Rule of HR False"}, "num_peaks": "53", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "collision_energy": "70eV", "peaks_json": [[69.06982, 351653.0], [77.03852, 4395674.0], [78.04638, 1645440.0], [79.05419, 2422068.0], [89.03854, 1823832.0], [90.04642, 1289737.0], [91.05418, 14251144.0], [92.0575, 2244859.0], [93.06982, 1761888.0], [102.04633, 1016028.0], [103.05415, 4273132.0], [104.062, 1304268.0], [105.06986, 10250152.0], [106.07317, 2086755.0], [111.04408, 445252.0], [115.05416, 1310980.0], [117.06985, 3663466.0], [118.0651, 7673890.0], [120.05232, 11488664.0], [128.06192, 483083.0], [129.0697, 681267.0], [130.06508, 2327286.0], [131.07288, 4059158.0], [132.08066, 32581854.0], [133.08403, 5657732.0], [134.09628, 2352150.0], [135.08022, 392767.0], [145.07588, 2189940.0], [146.05986, 1978777.0], [147.06786, 936646.0], [148.07556, 600683.0], [159.09158, 750467.0], [160.07562, 474930.0], [161.10715, 505403.0], [162.05467, 443254.0], [163.09906, 9484442.0], [164.10254, 2538291.0], [165.06981, 371812.0], [166.06506, 332760.0], [167.07286, 821481.0], [168.08078, 660283.0], [180.08075, 414341.0], [181.08859, 1479163.0], [182.07265, 1471012.0], [184.07555, 357407.0], [192.10182, 375980.0], [206.10471, 492709.0], [209.01163, 349743.0], [210.06743, 354992.0], [211.07071, 2587974.0], [228.09721, 797010.0], [233.09195, 6278266.0], [278.12595, 393616.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "inchi": "", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "76.03074": "Theoretical m/z 76.030753, Mass diff 0 (0.17 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-2H]+, Rule of HR False", "77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04638": "Theoretical m/z 78.046403, Mass diff 0 (0.29 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "89.03854": "Theoretical m/z 89.038575, Mass diff 0 (0.4 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-3H]+, Rule of HR True", "90.04641": "Theoretical m/z 90.046401, Mass diff 0 (0.11 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-2H]+, Rule of HR False", "91.05421": "Theoretical m/z 91.054226, Mass diff 0 (0.17 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "102.04636": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0412": "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O", "119.0491": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "126.0149": "Theoretical m/z 126.014978, Mass diff 0 (0.62 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-3H]+, Rule of HR True", "127.02271": "Theoretical m/z 127.022803, Mass diff 0 (0.73 ppm), SMILES FC(F)C1=NC=CC=C1, Annotation [C6H5F2N-2H]+, Rule of HR False", "128.06195": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "130.04129": "Theoretical m/z 130.041317, Mass diff 0 (0.21 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-4H]+, Rule of HR False", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "133.06468": "Theoretical m/z 133.064792, Mass diff 0 (0.84 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-H]+, Rule of HR True", "143.04915": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "144.02556": "Theoretical m/z 144.025547, Mass diff 0 (0.09 ppm), SMILES FC(F)C1=NC(O)=CC=C1, Annotation [C6H5F2NO-H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "147.02885": "Theoretical m/z 147.029038, Mass diff 0 (1.28 ppm), SMILES FC(F)(F)C1=NC=CC=C1, Annotation [C6H4F3N]+, Rule of HR False", "147.08023": "Theoretical m/z 147.080448, Mass diff 0 (1.48 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True", "157.02832": "Theoretical m/z 157.028954, Mass diff 0 (0 ppm), Formula C10H5O2", "158.03619": "Theoretical m/z 158.036236, Mass diff 0 (0.29 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-4H]+, Rule of HR False", "161.05965": "Theoretical m/z 161.059711, Mass diff 0 (0.38 ppm), SMILES O=CC(=COC)C=1C=CC=CC=1, Annotation [C10H10O2-H]+, Rule of HR True", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "177.09091": "Theoretical m/z 177.091001, Mass diff 0 (0.52 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2+H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "205.08597": "Theoretical m/z 205.085926, Mass diff 0 (0.22 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-H]+, Rule of HR True", "234.05487": "Theoretical m/z 234.055503, Mass diff 0 (0 ppm), Formula C15H8NO2", "247.06032": "Theoretical m/z 247.058204, Mass diff -0.003 (0 ppm), Formula C11H10F3O3", "256.05676": "Theoretical m/z 256.057395, Mass diff 0 (0 ppm), Formula C15H8F2NO", "266.08096": "Theoretical m/z 266.08117, Mass diff 0 (0.79 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=CC=CC=2, Annotation [C16H15NO3-3H]+, Rule of HR True", "275.05502": "Theoretical m/z 275.055248, Mass diff 0 (0.83 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=C))=CC=C2, Annotation [C15H12F3NO-4H]+, Rule of HR False", "292.05771": "Theoretical m/z 292.057977, Mass diff 0 (0.91 ppm), SMILES FC(F)(F)C2=NC(OCC1=CC=CC=C1(C=CO))=CC=C2, Annotation [C15H12F3NO2-3H]+, Rule of HR True", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False", "306.07373": "Theoretical m/z 306.073627, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-H]+, Rule of HR True", "316.07794": "Theoretical m/z 316.077966, Mass diff 0 (0.08 ppm), SMILES O=CC(=COC)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)F, Annotation [C17H15F2NO3-3H]+, Rule of HR True", "320.0527": "Theoretical m/z 320.052911, Mass diff 0 (0.66 ppm), SMILES O=CC(=CO)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO3-3H]+, Rule of HR True"}, "num_peaks": "61", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "collision_energy": "70eV", "peaks_json": [[75.02293, 2328129.0], [76.03074, 1954791.0], [77.03854, 8824547.0], [78.04638, 1738751.0], [89.03854, 6480594.0], [90.04641, 3818367.0], [91.05421, 10647436.0], [93.02094, 1731268.0], [102.04636, 15287196.0], [103.05417, 35887928.0], [104.05753, 4204220.0], [105.06986, 1991948.0], [114.04632, 2434117.0], [115.05418, 42630112.0], [116.05752, 7919551.0], [117.06979, 30539000.0], [118.0412, 9786528.0], [119.0491, 3110811.0], [126.0149, 2903567.0], [127.02271, 3746808.0], [128.06195, 5983250.0], [129.03339, 18719600.0], [130.04129, 8340270.0], [131.04907, 26983126.0], [132.05238, 3784774.0], [133.06468, 2632403.0], [135.02893, 2636268.0], [143.04915, 2207225.0], [144.02556, 2735227.0], [145.06473, 159753008.0], [146.06805, 21593294.0], [146.07242, 40491364.0], [147.02885, 3221252.0], [147.07585, 5120249.0], [147.08023, 8429315.0], [157.02832, 9271239.0], [158.03619, 2903189.0], [161.05965, 10743549.0], [172.0518, 20046408.0], [173.05965, 37334512.0], [174.063, 5367039.0], [177.09091, 3116538.0], [189.05454, 24535516.0], [190.05778, 3239694.0], [204.07812, 28421564.0], [205.08597, 7240550.0], [234.05487, 5081226.0], [247.06032, 2987748.0], [248.06845, 2100836.0], [256.05676, 4694080.0], [266.08096, 2706251.0], [275.05502, 8534991.0], [276.06357, 5683552.0], [292.05771, 3766784.0], [303.05005, 65795372.0], [304.05344, 10952092.0], [306.07373, 1680585.0], [316.07794, 1735931.0], [320.0527, 3215687.0], [335.07614, 78578832.0], [336.07941, 13873252.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.0385": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05417": "Theoretical m/z 79.054775, Mass diff 0 (0 ppm), Formula C6H7", "89.05964": "Theoretical m/z 89.059703, Mass diff 0 (0.71 ppm), SMILES O(C)CCOC, Annotation [C4H10O2-H]+, Rule of HR True", "91.05417": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06982": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "103.05413": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06981": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04906": "Theoretical m/z 107.049141, Mass diff 0 (-0.76 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "115.05411": "Theoretical m/z 115.054229, Mass diff 0 (1.03 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-5H]+, Rule of HR True", "117.06977": "Theoretical m/z 117.069879, Mass diff 0 (0.93 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-3H]+, Rule of HR True", "119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "129.06972": "Theoretical m/z 129.069869, Mass diff 0 (1.16 ppm), SMILES C1=CC=C(C(=C1)C)CCC, Annotation [C10H14-5H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "133.06465": "Theoretical m/z 133.064798, Mass diff 0 (1.11 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-3H]+, Rule of HR True", "135.04388": "Theoretical m/z 135.044056, Mass diff 0 (1.3 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2-H]+, Rule of HR True", "135.08026": "Theoretical m/z 135.080448, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-H]+, Rule of HR True", "136.05176": "Theoretical m/z 136.051881, Mass diff 0 (0.89 ppm), SMILES O1C=2C=CC(=CC=2(OC1))C, Annotation [C8H8O2]+, Rule of HR False", "145.0647": "Theoretical m/z 145.064788, Mass diff 0 (0.61 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-5H]+, Rule of HR True", "146.07248": "Theoretical m/z 146.072613, Mass diff 0 (0.91 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-4H]+, Rule of HR False", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "148.05167": "Theoretical m/z 148.051876, Mass diff 0 (1.39 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-4H]+, Rule of HR False", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "162.06734": "Theoretical m/z 162.067526, Mass diff 0 (1.15 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2-2H]+, Rule of HR False", "163.03882": "Theoretical m/z 163.038965, Mass diff 0 (0.89 ppm), SMILES OCC1=CC=2OCOC=2(C=C1C), Annotation [C9H10O3-3H]+, Rule of HR True", "164.08301": "Theoretical m/z 164.083176, Mass diff 0 (1.01 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2]+, Rule of HR False", "165.09085": "Theoretical m/z 165.091001, Mass diff 0 (0.92 ppm), SMILES O1C=2C=CC(=CC=2(OC1))CCC, Annotation [C10H12O2+H]+, Rule of HR True", "175.07539": "Theoretical m/z 175.075362, Mass diff 0 (0.16 ppm), SMILES OCC1=CC(OC)=CC=C1CCC, Annotation [C11H16O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True", "191.07005": "Theoretical m/z 191.070266, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=CC=1(O))CCC)COC, Annotation [C11H16O3-5H]+, Rule of HR True", "193.0858": "Theoretical m/z 193.085926, Mass diff 0 (0.65 ppm), SMILES OCC1=CC=2OCOC=2(C=C1CCC), Annotation [C11H14O3-H]+, Rule of HR True"}, "num_peaks": "37", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "collision_energy": "70eV", "peaks_json": [[77.0385, 8634896.0], [79.05417, 4426060.0], [89.05964, 11234726.0], [91.05417, 25703498.0], [93.06982, 3703829.0], [103.05413, 8160772.0], [105.06981, 4193728.0], [107.04906, 6274033.0], [115.05411, 6119153.0], [117.06977, 20361802.0], [118.07756, 34006672.0], [119.08542, 42684624.0], [120.08876, 4007436.0], [129.06972, 5998646.0], [131.04904, 38356528.0], [132.05238, 4272917.0], [133.06465, 4619666.0], [135.04388, 18947700.0], [135.08026, 4536418.0], [136.05176, 4704696.0], [145.0647, 29094114.0], [146.07248, 32331390.0], [147.08028, 37996860.0], [148.05167, 8523160.0], [149.05957, 69723600.0], [150.0629, 6700390.0], [161.05957, 43727944.0], [162.06734, 8726489.0], [163.03882, 10274819.0], [164.08301, 3430856.0], [165.09085, 3876032.0], [175.07539, 27978174.0], [176.08305, 328996704.0], [177.09068, 92861648.0], [178.09392, 10456736.0], [191.07005, 7864348.0], [193.0858, 17605496.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "inchi": "", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02425": "Theoretical m/z 68.024322, Mass diff 0 (1.05 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.00823": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06978": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07763": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.06027": "Theoretical m/z 71.060375, Mass diff 0 (1.48 ppm), SMILES N=CNCC, Annotation [C3H8N2-H]+, Rule of HR True", "71.08543": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "82.03989": "Theoretical m/z 82.040522, Mass diff 0 (0 ppm), Formula C3H4N3", "83.06025": "Theoretical m/z 83.060373, Mass diff 0 (1.48 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04431": "Theoretical m/z 84.044939, Mass diff 0 (0 ppm), Formula C4H6NO", "85.07592": "Theoretical m/z 85.076023, Mass diff 0 (1.21 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10107": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "86.03476": "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O", "94.00348": "Theoretical m/z 94.004137, Mass diff 0 (0 ppm), Formula C3N3O", "96.05549": "Theoretical m/z 96.05562, Mass diff 0 (1.35 ppm), SMILES N=CN=CNCC, Annotation [C4H9N3-3H]+, Rule of HR True", "97.07593": "Theoretical m/z 97.076021, Mass diff 0 (0.93 ppm), SMILES N=CNC(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "97.1011": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "98.03468": "Theoretical m/z 98.03489, Mass diff 0 (2.15 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-3H]+, Rule of HR True", "100.05038": "Theoretical m/z 100.050541, Mass diff 0 (1.6 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True", "111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "112.05038": "Theoretical m/z 112.050535, Mass diff 0 (1.38 ppm), SMILES N=1C=NC(=NC=1)OC, Annotation [C4H5N3O+H]+, Rule of HR True", "115.08643": "Theoretical m/z 115.086589, Mass diff 0 (1.39 ppm), SMILES N(=COC)CNCC, Annotation [C5H12N2O-H]+, Rule of HR True", "125.04565": "Theoretical m/z 125.045787, Mass diff 0 (1.1 ppm), SMILES N1=CN=C(N=C1OC)N, Annotation [C4H6N4O-H]+, Rule of HR True", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "128.08162": "Theoretical m/z 128.081836, Mass diff 0 (1.69 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-H]+, Rule of HR True", "136.08676": "Theoretical m/z 136.088815, Mass diff 0.002 (0 ppm), Formula C9H12O", "138.07719": "Theoretical m/z 138.077427, Mass diff 0 (1.71 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5-H]+, Rule of HR True", "139.08504": "Theoretical m/z 139.085252, Mass diff 0 (1.52 ppm), SMILES N=1C=NC(=NC=1N)NCC, Annotation [C5H9N5]+, Rule of HR False", "140.05649": "Theoretical m/z 140.05669, Mass diff 0 (1.43 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O-H]+, Rule of HR True", "142.07219": "Theoretical m/z 142.07234, Mass diff 0 (1.06 ppm), SMILES N=1C(=NC(=NC=1N)N)OC, Annotation [C4H7N5O+H]+, Rule of HR True", "153.07689": "Theoretical m/z 153.077091, Mass diff 0 (1.31 ppm), SMILES N1=CN=C(N=C1OC)NCC, Annotation [C6H10N4O-H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "167.09265": "Theoretical m/z 167.092731, Mass diff 0 (0.49 ppm), SMILES N=1C=NC(=NC=1OC)NC(C)C, Annotation [C7H12N4O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "178.10844": "Theoretical m/z 178.108713, Mass diff 0 (1.53 ppm), SMILES N1=CN=C(N=C1NC)NC(C)(C)C, Annotation [C8H15N5-3H]+, Rule of HR True", "182.1035": "Theoretical m/z 182.103641, Mass diff 0 (0.78 ppm), SMILES N1=C(N=C(N=C1N)NC(C)C)OC, Annotation [C7H13N5O-H]+, Rule of HR True", "193.1082": "Theoretical m/z 193.108936, Mass diff 0 (0 ppm), Formula C9H13N4O", "194.1035": "Theoretical m/z 194.103631, Mass diff 0 (0.68 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)C)OC, Annotation [C8H15N5O-3H]+, Rule of HR True", "208.1191": "Theoretical m/z 208.119835, Mass diff 0 (0 ppm), Formula C9H14N5O", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True", "225.15813": "Theoretical m/z 225.158417, Mass diff 0 (1.28 ppm), SMILES N1=C(N=C(N=C1NCC)NC(C)(C)C)OC, Annotation [C10H19N5O]+, Rule of HR False"}, "num_peaks": "49", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "collision_energy": "70eV", "peaks_json": [[68.02425, 3241046.0], [69.00823, 3203208.0], [69.06978, 3909390.0], [70.07763, 1072539.0], [71.06027, 1689189.0], [71.08543, 2489219.0], [82.03989, 1400733.0], [83.06025, 5056684.0], [84.04431, 3992539.0], [85.07592, 3659791.0], [85.10107, 4592372.0], [86.03476, 1565340.0], [94.00348, 864633.0], [96.05549, 3999113.0], [97.07593, 2157009.0], [97.1011, 2550219.0], [97.55536, 4262068.0], [98.03468, 2477155.0], [100.05038, 5870352.0], [111.05381, 10995317.0], [112.05038, 6452725.0], [115.08643, 2005076.0], [125.04565, 1571803.0], [126.05344, 3163076.0], [126.06599, 13275853.0], [127.06927, 1662572.0], [128.08162, 3016184.0], [136.08676, 3432391.0], [138.07719, 985622.0], [139.08504, 2703774.0], [140.05649, 5166549.0], [141.06429, 13562389.0], [142.07219, 1312876.0], [153.07689, 2262792.0], [154.07208, 45041368.0], [155.07546, 3578896.0], [167.09265, 1983993.0], [168.08786, 16019429.0], [169.09558, 80798384.0], [170.09889, 9169392.0], [178.10844, 885857.0], [182.1035, 1734943.0], [183.11128, 841088.0], [193.1082, 2034351.0], [194.1035, 1309275.0], [208.1191, 2368034.0], [210.13466, 83269656.0], [211.13805, 9524882.0], [225.15813, 7356352.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "inchi": "", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03855": "Theoretical m/z 77.038578, Mass diff 0 (0.36 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.06201": "Theoretical m/z 80.0626, Mass diff 0 (0 ppm), Formula C6H8", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069876, Mass diff 0 (0.05 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8+H]+, Rule of HR True", "94.0777": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.10114": "Theoretical m/z 97.101725, Mass diff 0 (0 ppm), Formula C7H13", "102.04626": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "106.07767": "Theoretical m/z 106.07825, Mass diff 0 (0 ppm), Formula C8H10", "107.08549": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "109.10116": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "113.13238": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "115.05415": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "121.1011": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11671": "Theoretical m/z 123.117375, Mass diff 0 (0 ppm), Formula C9H15", "129.06972": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "131.08545": "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11", "133.10109": "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13", "134.03607": "Theoretical m/z 134.036231, Mass diff 0 (1.2 ppm), SMILES OC1=CC=CC=2OCCC1=2, Annotation [C8H8O2-2H]+, Rule of HR False", "135.11671": "Theoretical m/z 135.116821, Mass diff 0 (-0.82 ppm), SMILES C\\C=C\\C=C1\\CCC[C+]1C, Annotation [C10H15]+, Rule of HR True", "137.1324": "Theoretical m/z 137.133026, Mass diff 0 (0 ppm), Formula C10H17", "147.06545": "Theoretical m/z 147.065734, Mass diff 0 (0 ppm), Formula C6H11O4", "147.11674": "Theoretical m/z 147.116819, Mass diff 0 (0.54 ppm), SMILES C=C(C)CCC=1C=CC=CC=1, Annotation [C11H14+H]+, Rule of HR True", "149.05959": "Theoretical m/z 149.059706, Mass diff 0 (0.78 ppm), SMILES O=CC=1C=CC=2OCCC=2(C=1), Annotation [C9H8O2+H]+, Rule of HR True", "149.13243": "Theoretical m/z 149.133026, Mass diff 0 (0 ppm), Formula C11H17", "151.14806": "Theoretical m/z 151.148676, Mass diff 0 (0 ppm), Formula C11H19", "161.05957": "Theoretical m/z 161.059711, Mass diff 0 (0.88 ppm), SMILES OC1=CC=CC=2OC(C=C)CC1=2, Annotation [C10H10O2-H]+, Rule of HR True", "161.1324": "Theoretical m/z 161.133026, Mass diff 0 (0 ppm), Formula C12H17", "163.14803": "Theoretical m/z 163.148676, Mass diff 0 (0 ppm), Formula C12H19", "169.10126": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "173.13254": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "175.03886": "Theoretical m/z 175.038975, Mass diff 0 (0.66 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-7H]+, Rule of HR True", "175.14809": "Theoretical m/z 175.148676, Mass diff 0 (0 ppm), Formula C13H19", "176.04684": "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-6H]+, Rule of HR False", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "179.17934": "Theoretical m/z 179.179976, Mass diff 0 (0 ppm), Formula C13H23", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "191.17928": "Theoretical m/z 191.179976, Mass diff 0 (0 ppm), Formula C14H23", "209.01137": "Theoretical m/z 209.008613, Mass diff -0.003 (0 ppm), Formula C9H5O6", "225.04286": "Theoretical m/z 225.039913, Mass diff -0.003 (0 ppm), Formula C10H9O6", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "75", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "collision_energy": "70eV", "peaks_json": [[77.03855, 333858.0], [80.06201, 174363.0], [81.06986, 689261.0], [91.0542, 248058.0], [93.06988, 428032.0], [94.0777, 521220.0], [95.08548, 2166568.0], [97.10114, 635685.0], [98.10448, 225622.0], [102.04626, 138233.0], [103.05417, 446411.0], [104.06198, 159439.0], [105.06984, 240809.0], [106.07767, 250151.0], [107.08549, 394453.0], [109.10116, 430757.0], [110.10895, 398608.0], [112.12008, 208757.0], [113.13238, 356689.0], [115.05415, 232492.0], [121.1011, 760739.0], [123.11671, 484163.0], [126.13575, 211181.0], [129.06972, 135363.0], [131.08545, 516042.0], [133.10109, 244375.0], [134.03607, 163965.0], [135.11671, 153371.0], [136.12456, 468881.0], [137.1324, 185111.0], [138.1402, 500997.0], [147.06545, 575314.0], [147.11674, 486678.0], [149.05959, 557450.0], [149.13243, 1054182.0], [151.14806, 319378.0], [161.05957, 402959.0], [161.1324, 333876.0], [163.14803, 135078.0], [169.10126, 135197.0], [173.13254, 136599.0], [175.03886, 133182.0], [175.14809, 319855.0], [176.04684, 141719.0], [177.05456, 2532605.0], [179.17934, 261839.0], [181.19492, 267817.0], [184.08824, 134300.0], [191.07013, 7441212.0], [191.17928, 492541.0], [192.07793, 12469603.0], [193.08139, 1272201.0], [207.21068, 141538.0], [208.03099, 189864.0], [209.01137, 347181.0], [209.22642, 201961.0], [210.23418, 133566.0], [217.1951, 134636.0], [225.04286, 219970.0], [233.22633, 181135.0], [235.24205, 258281.0], [249.25755, 153322.0], [259.24197, 188776.0], [266.9989, 167096.0], [267.99851, 144434.0], [334.35998, 139131.0], [341.01746, 175825.0], [355.06952, 158517.0], [371.36783, 165968.0], [373.38281, 207009.0], [394.1413, 2272460.0], [395.1441, 542636.0], [400.98468, 216548.0], [454.45151, 134526.0], [474.51309, 205759.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "inchi": "", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"75.0229": "Theoretical m/z 75.023475, Mass diff 0 (0 ppm), Formula C6H3", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.05418": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "99.0229": "Theoretical m/z 99.023475, Mass diff 0 (0 ppm), Formula C8H3", "102.04635": "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "108.98389": "Theoretical m/z 108.983957, Mass diff 0 (0.61 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "109.06478": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "110.99952": "Theoretical m/z 110.999607, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-H]+, Rule of HR True", "115.05416": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06194": "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8", "121.06469": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.99949": "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl", "125.01503": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "129.04456": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "129.06973": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "135.08028": "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O", "137.00261": "Theoretical m/z 137.00274, Mass diff 0 (0 ppm), Formula C10HO", "137.01515": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "140.04935": "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N", "158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "168.06816": "Theoretical m/z 168.068748, Mass diff 0 (0 ppm), Formula C11H8N2", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "176.02592": "Theoretical m/z 176.026702, Mass diff 0 (0 ppm), Formula C10H7ClN", "203.0369": "Theoretical m/z 203.037057, Mass diff 0 (0.77 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-3H]+, Rule of HR True", "205.0527": "Theoretical m/z 205.052707, Mass diff 0 (0.04 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC=CC=2Cl, Annotation [C11H11ClN2-H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True", "240.02145": "Theoretical m/z 240.021561, Mass diff 0 (0.46 ppm), SMILES N=1C=CN(C=1)CCC=2C=CC(=CC=2Cl)Cl, Annotation [C11H10Cl2N2]+, Rule of HR False", "242.01862": "Theoretical m/z 242.013944, Mass diff -0.005 (0 ppm), Formula C11H10Cl2NO", "261.07886": "Theoretical m/z 261.078907, Mass diff 0 (0.18 ppm), SMILES N=1C=CN(C=1)CC(OCC=C)C=2C=CC=CC=2Cl, Annotation [C14H15ClN2O-H]+, Rule of HR True"}, "num_peaks": "57", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "collision_energy": "70eV", "peaks_json": [[73.02836, 73657.0], [75.0229, 161867.0], [81.06986, 395055.0], [89.03851, 143930.0], [91.05418, 138031.0], [99.0229, 150607.0], [99.04401, 151683.0], [101.05967, 70822.0], [102.04635, 330642.0], [107.04907, 84083.0], [108.98389, 120657.0], [109.06478, 121521.0], [110.99952, 115449.0], [114.0675, 83323.0], [115.05416, 243185.0], [116.06194, 88022.0], [121.06469, 142820.0], [122.99949, 107011.0], [125.01503, 108832.0], [125.05963, 121195.0], [129.04456, 97108.0], [129.06973, 125514.0], [135.08028, 80772.0], [136.00735, 190434.0], [137.00261, 187307.0], [137.01515, 435766.0], [138.9996, 254822.0], [139.01216, 205093.0], [140.04935, 90315.0], [149.02325, 151483.0], [158.97618, 1442028.0], [159.9796, 102208.0], [160.97324, 879113.0], [161.97655, 118529.0], [162.97024, 178419.0], [168.06816, 142765.0], [171.98398, 752238.0], [172.95552, 6895678.0], [173.95883, 996626.0], [173.98106, 456146.0], [174.95252, 4388656.0], [175.95584, 550967.0], [176.02592, 214400.0], [176.94954, 729650.0], [189.00444, 83937.0], [203.0369, 512942.0], [205.0527, 458732.0], [207.04964, 87725.0], [215.00235, 3063703.0], [216.0058, 271659.0], [216.9995, 2029979.0], [218.00275, 209716.0], [218.99651, 393925.0], [225.09052, 149396.0], [240.02145, 234586.0], [242.01862, 119773.0], [261.07886, 181976.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "inchi": "", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.97928": "Theoretical m/z 68.979896, Mass diff 0 (0 ppm), Formula C3HS", "75.0229": "Theoretical m/z 75.022928, Mass diff 0 (0.37 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "80.97931": "Theoretical m/z 80.979896, Mass diff 0 (0 ppm), Formula C4HS", "92.97931": "Theoretical m/z 92.979896, Mass diff 0 (0 ppm), Formula C5HS", "94.99492": "Theoretical m/z 94.995546, Mass diff 0 (0 ppm), Formula C5H3S", "104.97932": "Theoretical m/z 104.979346, Mass diff 0 (0.25 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-5H]+, Rule of HR True", "106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "121.01053": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "149.00546": "Theoretical m/z 149.005563, Mass diff 0 (0.69 ppm), SMILES O=C(C1=CC=CC=C1)SC, Annotation [C8H8OS-3H]+, Rule of HR True", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "35", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "collision_energy": "70eV", "peaks_json": [[68.97928, 1441748.0], [75.0229, 643516.0], [77.03851, 468733.0], [80.97931, 3020607.0], [81.98711, 777270.0], [92.97931, 665013.0], [94.99492, 3446460.0], [104.97932, 519192.0], [105.98711, 770082.0], [106.9949, 11428787.0], [108.00269, 4021920.0], [108.99075, 855865.0], [109.10111, 489586.0], [110.01839, 451700.0], [121.01053, 1777947.0], [134.98975, 13126589.0], [135.9976, 7709681.0], [136.98555, 1188804.0], [137.99333, 451583.0], [138.9669, 7238242.0], [139.97026, 432759.0], [140.96266, 636458.0], [147.08026, 869596.0], [149.00546, 1296694.0], [152.98254, 11104459.0], [153.99037, 2129880.0], [154.97833, 1067059.0], [166.96188, 7186869.0], [167.96518, 649601.0], [168.95763, 673209.0], [180.97748, 35170308.0], [181.98511, 18940586.0], [182.97327, 4613394.0], [183.98112, 1579728.0], [189.06958, 567394.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "inchi": "", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"68.02428": "Theoretical m/z 68.024322, Mass diff 0 (0.61 ppm), SMILES N=C(N)NC, Annotation [C2H7N3-5H]+, Rule of HR True", "69.06982": "Theoretical m/z 69.069879, Mass diff 0 (0.85 ppm), SMILES CCCCC, Annotation [C5H12-3H]+, Rule of HR True", "71.08547": "Theoretical m/z 71.085529, Mass diff 0 (0.83 ppm), SMILES CCCCC, Annotation [C5H12-H]+, Rule of HR True", "80.04942": "Theoretical m/z 80.049476, Mass diff 0 (0.7 ppm), SMILES NC(=CCC)C, Annotation [C5H11N-5H]+, Rule of HR True", "81.04468": "Theoretical m/z 81.044723, Mass diff 0 (0.53 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-5H]+, Rule of HR True", "82.06505": "Theoretical m/z 82.065125, Mass diff 0 (-0.91 ppm), SMILES C[N+]1=CC=CC1, Annotation [C5H8N]+, Rule of HR True", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06986": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "110.07116": "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3", "120.05544": "Theoretical m/z 120.057515, Mass diff 0.002 (0 ppm), Formula C8H8O", "121.07592": "Theoretical m/z 121.076026, Mass diff 0 (0.88 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-5H]+, Rule of HR True", "122.07112": "Theoretical m/z 122.071273, Mass diff 0 (1.25 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True", "123.09154": "Theoretical m/z 123.091676, Mass diff 0 (1.11 ppm), SMILES N(=CNCC)C(=CC)C, Annotation [C7H14N2-3H]+, Rule of HR True", "125.06948": "Theoretical m/z 125.071488, Mass diff 0.001 (0 ppm), Formula C6H9N2O", "136.08684": "Theoretical m/z 136.086918, Mass diff 0 (0.57 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3-H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "139.07387": "Theoretical m/z 139.074017, Mass diff 0 (1.06 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-4H]+, Rule of HR False", "140.10689": "Theoretical m/z 140.106983, Mass diff 0 (0.66 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True", "141.0228": "Theoretical m/z 141.023492, Mass diff 0 (0 ppm), Formula C4H5N4S", "142.04329": "Theoretical m/z 142.043893, Mass diff 0 (0 ppm), Formula C5H8N3S", "148.08672": "Theoretical m/z 148.086923, Mass diff 0 (1.37 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True", "149.07094": "Theoretical m/z 149.071488, Mass diff 0 (0 ppm), Formula C8H9N2O", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "152.08171": "Theoretical m/z 152.081836, Mass diff 0 (0.83 ppm), SMILES OC1=NC(=NC(=C1)C)NCC, Annotation [C7H11N3O-H]+, Rule of HR True", "153.02283": "Theoretical m/z 153.023492, Mass diff 0 (0 ppm), Formula C5H5N4S", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "178.09741": "Theoretical m/z 178.097482, Mass diff 0 (0.4 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-3H]+, Rule of HR True", "180.11302": "Theoretical m/z 180.113132, Mass diff 0 (0.62 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)N, Annotation [C9H15N3O-H]+, Rule of HR True", "192.11308": "Theoretical m/z 192.113138, Mass diff 0 (0.3 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NC, Annotation [C10H17N3O-3H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "203.04837": "Theoretical m/z 203.048486, Mass diff 0 (0.57 ppm), SMILES O=S(=O)(OC(=N)C(=CC)C)N(C)C, Annotation [C7H14N2O3S-3H]+, Rule of HR True", "206.12869": "Theoretical m/z 206.129337, Mass diff 0 (0 ppm), Formula C11H16N3O", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "213.10425": "Theoretical m/z 213.102788, Mass diff -0.002 (0 ppm), Formula C13H13N2O", "228.04352": "Theoretical m/z 228.043741, Mass diff 0 (0.97 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-3H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "301.13257": "Theoretical m/z 301.132892, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)NC, Annotation [C12H22N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "60", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "collision_energy": "70eV", "peaks_json": [[68.02428, 391335.0], [69.06982, 665611.0], [71.08547, 698228.0], [80.04942, 477725.0], [81.04468, 1185533.0], [82.06505, 804018.0], [92.062, 596825.0], [93.06986, 568595.0], [96.04433, 5990234.0], [108.01128, 4199418.0], [109.076, 5564672.0], [110.07116, 1559772.0], [120.05544, 566286.0], [121.07592, 609928.0], [122.07112, 1603551.0], [123.09154, 2136675.0], [125.06948, 843331.0], [136.08684, 673610.0], [137.08202, 728046.0], [138.10248, 7999061.0], [139.07387, 1734446.0], [139.10579, 730236.0], [140.10689, 1115850.0], [141.0228, 450097.0], [142.04329, 723655.0], [148.08672, 703084.0], [149.07094, 476097.0], [150.10251, 8626553.0], [151.07399, 729890.0], [151.1058, 1906761.0], [152.08171, 1150026.0], [153.02283, 407374.0], [164.08185, 5859460.0], [165.10226, 5415672.0], [166.09743, 16583645.0], [167.10075, 2375227.0], [178.09741, 1842205.0], [180.11302, 1389729.0], [184.06511, 444855.0], [192.11308, 1191332.0], [192.14941, 4699605.0], [193.14471, 28397720.0], [194.148, 4174560.0], [203.04837, 1124663.0], [206.12869, 619707.0], [208.14435, 38982920.0], [209.14763, 5889499.0], [210.15059, 421282.0], [212.0963, 996508.0], [213.10425, 687338.0], [224.09631, 707638.0], [228.04352, 1122132.0], [230.05931, 4356083.0], [273.10129, 27072556.0], [274.10495, 2763493.0], [275.09714, 1297058.0], [301.13257, 1464476.0], [316.15631, 8799023.0], [317.15994, 1180201.0], [318.15164, 455789.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "inchi": "", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.00826": "Theoretical m/z 69.008888, Mass diff 0 (0 ppm), Formula C2HN2O", "69.06979": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07765": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.99017": "Theoretical m/z 71.990243, Mass diff 0 (1.02 ppm), SMILES N=CSC, Annotation [C2H5NS-3H]+, Rule of HR True", "72.08067": "Theoretical m/z 72.080772, Mass diff 0 (-1.42 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04633": "Theoretical m/z 78.046403, Mass diff 0 (0.93 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05415": "Theoretical m/z 79.054228, Mass diff 0 (0.98 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "85.07594": "Theoretical m/z 85.076023, Mass diff 0 (0.97 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-H]+, Rule of HR True", "85.10109": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "85.96941": "Theoretical m/z 85.969512, Mass diff 0 (1.19 ppm), SMILES O=CNCS, Annotation [C2H5NOS-5H]+, Rule of HR True", "87.00107": "Theoretical m/z 87.001694, Mass diff 0 (0 ppm), Formula C2H3N2S", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.062": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.05724": "Theoretical m/z 93.057297, Mass diff 0 (0.62 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "94.06505": "Theoretical m/z 94.065123, Mass diff 0 (0.77 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N+H]+, Rule of HR True", "95.08544": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "97.07595": "Theoretical m/z 97.076021, Mass diff 0 (0.73 ppm), SMILES N(=CN)C(C)(C)C, Annotation [C5H12N2-3H]+, Rule of HR True", "98.09634": "Theoretical m/z 98.096428, Mass diff 0 (-0.9 ppm), SMILES C[N+]1=CCCCC1, Annotation [C6H12N]+, Rule of HR True", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "102.99598": "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "109.01055": "Theoretical m/z 109.011196, Mass diff 0 (0 ppm), Formula C6H5S", "111.05518": "Theoretical m/z 111.055289, Mass diff 0 (0.98 ppm), SMILES O=C(NC)NC(C)C, Annotation [C5H12N2O-5H]+, Rule of HR True", "114.03712": "Theoretical m/z 114.037195, Mass diff 0 (0.65 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-3H]+, Rule of HR True", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "117.06972": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.05237": "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2", "125.1072": "Theoretical m/z 125.107324, Mass diff 0 (0.99 ppm), SMILES N(=CNCC)C(C)(C)C, Annotation [C7H16N2-3H]+, Rule of HR True", "129.06966": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "133.08839": "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N", "136.02141": "Theoretical m/z 136.021539, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-3H]+, Rule of HR True", "138.037": "Theoretical m/z 138.037189, Mass diff 0 (1.37 ppm), SMILES C1=CC=C(C=C1)NCS, Annotation [C7H9NS-H]+, Rule of HR True", "139.12282": "Theoretical m/z 139.122979, Mass diff 0 (1.15 ppm), SMILES N(=CNC(C)C)C(C)(C)C, Annotation [C8H18N2-3H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "160.05037": "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O", "161.09587": "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "174.06598": "Theoretical m/z 174.066737, Mass diff 0 (0 ppm), Formula C9H8N3O", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "185.11054": "Theoretical m/z 185.110696, Mass diff 0 (0.84 ppm), SMILES N(=C(NC(C)C)SC)C(C)(C)C, Annotation [C9H20N2S-3H]+, Rule of HR True", "189.10205": "Theoretical m/z 189.102243, Mass diff 0 (1.02 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "193.04285": "Theoretical m/z 193.043003, Mass diff 0 (0.79 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=N, Annotation [C9H10N2OS-H]+, Rule of HR True", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13", "216.11304": "Theoretical m/z 216.113138, Mass diff 0 (0.45 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-3H]+, Rule of HR True", "218.12866": "Theoretical m/z 218.128788, Mass diff 0 (0.59 ppm), SMILES O=C(N(C=N)C(C)C)N(C1=CC=CC=C1)C, Annotation [C12H17N3O-H]+, Rule of HR True", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True", "290.13165": "Theoretical m/z 290.13216, Mass diff 0.001 (1.76 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2CC, Annotation [C15H21N3OS-H]+, Rule of HR True", "305.15527": "Theoretical m/z 305.15564, Mass diff 0 (1.21 ppm), SMILES O=C2N(C1=CC=CC=C1)CSC(=NC(C)(C)C)N2C(C)C, Annotation [C16H23N3OS]+, Rule of HR False"}, "num_peaks": "82", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "collision_energy": "70eV", "peaks_json": [[69.00826, 1355196.0], [69.06979, 1294869.0], [70.07765, 655866.0], [71.99017, 650607.0], [72.08067, 485708.0], [75.01368, 3842790.0], [77.03848, 10972081.0], [78.04633, 1617477.0], [79.05415, 1252347.0], [83.06027, 19009264.0], [84.04433, 7308419.0], [85.07594, 857691.0], [85.10109, 863083.0], [85.96941, 2057480.0], [87.00107, 815754.0], [89.02927, 647408.0], [91.05416, 4251626.0], [92.062, 717069.0], [93.05724, 1367939.0], [94.06505, 868213.0], [95.08544, 439542.0], [97.07595, 1327317.0], [98.0838, 658472.0], [98.09634, 1650335.0], [100.02142, 13444122.0], [101.02482, 798038.0], [101.98814, 2186888.0], [102.01726, 680412.0], [102.99598, 1982333.0], [104.04937, 21201032.0], [105.0572, 38263748.0], [106.06498, 27043344.0], [107.07278, 4008059.0], [109.01055, 645728.0], [111.05518, 618006.0], [114.03712, 547805.0], [115.03233, 12451006.0], [116.0527, 6254160.0], [117.06972, 882516.0], [118.05237, 1127110.0], [119.03644, 13264936.0], [120.03978, 1249149.0], [125.1072, 3025172.0], [129.06966, 952640.0], [130.07754, 468043.0], [131.07619, 8989051.0], [132.08072, 2154241.0], [133.08839, 1222442.0], [136.02141, 1549116.0], [138.037, 425733.0], [139.12282, 2748517.0], [140.1306, 4615958.0], [157.07927, 6574844.0], [158.05064, 1341797.0], [160.05037, 1083310.0], [161.09587, 450188.0], [171.09488, 17857656.0], [172.10262, 19588170.0], [173.10608, 2442936.0], [174.06598, 559025.0], [174.09853, 1518946.0], [175.08643, 39715440.0], [176.08974, 4391454.0], [185.11054, 3581876.0], [189.10205, 600066.0], [190.10986, 6276612.0], [191.11319, 695721.0], [192.03493, 2503641.0], [193.04285, 3629699.0], [193.10103, 797642.0], [194.04613, 411611.0], [216.11304, 1343350.0], [218.12866, 690327.0], [230.12862, 1520914.0], [248.09746, 5890144.0], [249.10548, 10520900.0], [250.10876, 1654261.0], [251.10147, 500988.0], [263.10828, 914593.0], [277.16052, 1711819.0], [290.13165, 473473.0], [305.15527, 1771183.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "inchi": "", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.04949": "Theoretical m/z 92.049472, Mass diff 0 (0.19 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05735": "Theoretical m/z 93.057297, Mass diff 0 (0.56 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "115.05425": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "132.04439": "Theoretical m/z 132.044397, Mass diff 0 (0.05 ppm), SMILES O=C(NC1=CC=CC=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "175.06284": "Theoretical m/z 175.062781, Mass diff 0 (0.34 ppm), SMILES O=C(C=C(O)C)NC1=CC=CC=C1, Annotation [C10H11NO2-2H]+, Rule of HR False", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "20", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "collision_energy": "70eV", "peaks_json": [[77.03858, 2239056.0], [86.98994, 21825602.0], [87.99775, 1982824.0], [88.98571, 1033768.0], [91.05427, 1041453.0], [92.04949, 1756900.0], [93.05735, 2717821.0], [115.05425, 1569090.0], [132.04439, 4252006.0], [142.00845, 1473116.0], [143.01614, 93770976.0], [144.01938, 6343194.0], [145.01186, 4541606.0], [175.06284, 991771.0], [190.00829, 1004105.0], [218.03969, 13584838.0], [219.04314, 1551567.0], [235.06619, 40728060.0], [236.06963, 5109536.0], [237.0619, 2110238.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "inchi": "", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"71.08549": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03853": "Theoretical m/z 77.038578, Mass diff 0 (0.62 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04637": "Theoretical m/z 78.046403, Mass diff 0 (0.42 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "78.98478": "Theoretical m/z 78.984829, Mass diff 0 (0.62 ppm), SMILES O=S(=O)C, Annotation [CH4O2S-H]+, Rule of HR True", "79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "85.10114": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "89.03854": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06988": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.04129": "Theoretical m/z 94.041313, Mass diff 0 (-0.25 ppm), SMILES [OH+]C1=CC=CC=C1, Annotation [C6H6O-H]+, Rule of HR True", "95.08549": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "103.05418": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "104.06198": "Theoretical m/z 104.0626, Mass diff 0 (0 ppm), Formula C8H8", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04907": "Theoretical m/z 107.049141, Mass diff 0 (-0.66 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.06477": "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "117.06976": "Theoretical m/z 117.069879, Mass diff 0 (1.02 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True", "119.04909": "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O", "121.0647": "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O", "122.07252": "Theoretical m/z 122.073165, Mass diff 0 (0 ppm), Formula C8H10O", "123.04393": "Theoretical m/z 123.044604, Mass diff 0 (0 ppm), Formula C7H7O2", "131.04909": "Theoretical m/z 131.049148, Mass diff 0 (0.44 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "134.07248": "Theoretical m/z 134.072623, Mass diff 0 (1.06 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-2H]+, Rule of HR False", "135.08031": "Theoretical m/z 135.080448, Mass diff 0 (1.02 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True", "136.05182": "Theoretical m/z 136.052429, Mass diff 0 (0 ppm), Formula C8H8O2", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "143.04909": "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O", "147.04392": "Theoretical m/z 147.044051, Mass diff 0 (0.89 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-5H]+, Rule of HR True", "149.05966": "Theoretical m/z 149.059701, Mass diff 0 (0.28 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-3H]+, Rule of HR True", "150.06746": "Theoretical m/z 150.067526, Mass diff 0 (0.44 ppm), SMILES O(C1=CC=CC=C1)COCC, Annotation [C9H12O2-2H]+, Rule of HR False", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "201.02148": "Theoretical m/z 201.02161, Mass diff 0 (0.65 ppm), SMILES O=S(=O)(OC1=CC=C(OC)C=C1)C, Annotation [C8H10O4S-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "241.05273": "Theoretical m/z 241.052906, Mass diff 0 (0.73 ppm), SMILES O=S(=O)(OC=1C=CC=2OCC(C=2(C=1))(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "51", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "collision_energy": "70eV", "peaks_json": [[71.08549, 865761.0], [77.03853, 5498833.0], [78.04637, 1365246.0], [78.98478, 842250.0], [79.05419, 8883836.0], [80.05753, 715402.0], [81.06986, 2676462.0], [85.10114, 903865.0], [89.03854, 916264.0], [91.0542, 9292769.0], [92.05755, 869818.0], [93.06988, 864479.0], [94.04129, 1084918.0], [95.08549, 1106636.0], [103.05418, 4161526.0], [104.06198, 700341.0], [105.06984, 18797736.0], [106.07318, 1884048.0], [107.04907, 2753994.0], [109.06477, 3306380.0], [115.05416, 9099168.0], [116.05748, 1180992.0], [117.06976, 839588.0], [119.04909, 2023699.0], [121.0647, 1611190.0], [122.07252, 2102409.0], [123.04393, 3274576.0], [131.04909, 642230.0], [133.0647, 24673474.0], [134.07248, 4586672.0], [135.08031, 2949821.0], [136.05182, 666832.0], [137.05962, 36075832.0], [138.06293, 3112914.0], [143.04909, 3782752.0], [147.04392, 2326643.0], [149.05966, 1580306.0], [150.06746, 1115881.0], [161.0596, 63782424.0], [162.06293, 8898819.0], [163.07518, 10025008.0], [164.07861, 1258435.0], [179.07016, 24611972.0], [180.07346, 2499862.0], [201.02148, 1562419.0], [207.1015, 58338612.0], [208.1048, 7812916.0], [241.05273, 3867648.0], [286.08679, 18776166.0], [287.09027, 2537814.0], [288.0824, 1036230.0]]}, {"scannumber": "-1", "precursortype": "[M]+", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "inchi": "", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "instrumenttype": "GC-EI-Orbitrap", "ionization": "EI+", "license": "CC BY-NC", "comment": "", "peak_comments": {"69.06982": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "71.08547": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04636": "Theoretical m/z 78.046403, Mass diff 0 (0.55 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6]+, Rule of HR False", "79.05417": "Theoretical m/z 79.054228, Mass diff 0 (0.73 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "85.10111": "Theoretical m/z 85.101725, Mass diff 0 (0 ppm), Formula C6H13", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "92.04941": "Theoretical m/z 92.049472, Mass diff 0 (0.68 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-H]+, Rule of HR True", "93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "99.11674": "Theoretical m/z 99.117375, Mass diff 0 (0 ppm), Formula C7H15", "102.04636": "Theoretical m/z 102.046398, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-4H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "104.06195": "Theoretical m/z 104.062048, Mass diff 0 (0.95 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-2H]+, Rule of HR False", "105.06982": "Theoretical m/z 105.069873, Mass diff 0 (0.51 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-H]+, Rule of HR True", "106.06507": "Theoretical m/z 106.065128, Mass diff 0 (0.55 ppm), SMILES NCC1=CC=CC=C1, Annotation [C7H9N-H]+, Rule of HR True", "113.13237": "Theoretical m/z 113.133026, Mass diff 0 (0 ppm), Formula C8H17", "118.06498": "Theoretical m/z 118.065126, Mass diff 0 (1.23 ppm), SMILES NC(C1=CC=CC=C1)C, Annotation [C8H11N-3H]+, Rule of HR True", "119.06025": "Theoretical m/z 119.060373, Mass diff 0 (1.03 ppm), SMILES C1=CC=C(C=C1)NNC, Annotation [C7H10N2-3H]+, Rule of HR True", "121.01054": "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S", "129.04457": "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2", "130.06502": "Theoretical m/z 130.065118, Mass diff 0 (0.75 ppm), SMILES N(=C)C(C1=CC=CC=C1)C, Annotation [C9H11N-3H]+, Rule of HR True", "131.06024": "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2", "133.06467": "Theoretical m/z 133.064792, Mass diff 0 (0.92 ppm), SMILES O=CC(C1=CC=CC=C1)C, Annotation [C9H10O-H]+, Rule of HR True", "146.05989": "Theoretical m/z 146.060037, Mass diff 0 (1.01 ppm), SMILES O=C(N)C(C1=CC=CC=C1)C, Annotation [C9H11NO-3H]+, Rule of HR True", "162.03708": "Theoretical m/z 162.037195, Mass diff 0 (0.71 ppm), SMILES N(=CS)C(C1=CC=CC=C1)C, Annotation [C9H11NS-3H]+, Rule of HR True", "163.03226": "Theoretical m/z 163.032994, Mass diff 0 (0 ppm), Formula C8H7N2S", "180.0806": "Theoretical m/z 180.08078, Mass diff 0 (-1 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "191.06355": "Theoretical m/z 191.063745, Mass diff 0 (1.02 ppm), SMILES N(=C(N)SC)C(C1=CC=CC=C1)C, Annotation [C10H14N2S-3H]+, Rule of HR True", "194.09631": "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "209.10724": "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2", "223.08647": "Theoretical m/z 223.086587, Mass diff 0 (0.53 ppm), SMILES O=C(NNC1=CC=CC=C1)CC2=CC=CC=C2, Annotation [C14H14N2O-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "253.06654": "Theoretical m/z 253.068711, Mass diff 0.002 (0 ppm), Formula C16H13OS", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True", "311.10815": "Theoretical m/z 311.108674, Mass diff 0.001 (1.68 ppm), SMILES O=C3N(NC1=CC=CC=C1)C(=NC3(C2=CC=CC=C2)C)SC, Annotation [C17H17N3OS]+, Rule of HR False"}, "num_peaks": "48", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "collision_energy": "70eV", "peaks_json": [[69.06982, 2282108.0], [71.08547, 6487670.0], [77.03851, 17415344.0], [78.04636, 4880671.0], [79.05417, 1316675.0], [85.10111, 8420531.0], [91.04161, 18427032.0], [92.04941, 7277821.0], [93.05727, 3978164.0], [99.11674, 2328901.0], [102.04636, 1350028.0], [103.05415, 17174370.0], [104.06195, 9726849.0], [105.06982, 8156076.0], [106.06507, 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OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)ccc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335825 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,5-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 44 +51.0 5.05 +52.0 2.29 +53.0 22.87 +59.0 3.69 +60.0 16.58 +61.0 33.26 +62.0 62.1 +63.0 99.99 +64.0 11.61 +65.0 2.73 +66.0 4.11 +71.0 2.98 +72.0 12.03 +73.0 32.28 +74.0 12.69 +75.0 11.42 +81.0 6.65 +82.0 4.64 +83.0 3.82 +84.0 3.02 +85.0 2.81 +87.0 2.86 +89.0 2.17 +90.0 2.05 +91.0 6.28 +96.0 3.57 +97.0 15.64 +98.0 39.0 +99.0 33.72 +100.0 13.84 +101.0 10.87 +126.0 9.01 +127.0 3.11 +128.0 3.25 +133.0 6.28 +134.0 4.28 +135.0 4.21 +136.0 2.59 +161.0 11.74 +162.0 89.04 +163.0 12.37 +164.0 52.89 +165.0 4.62 +166.0 8.78 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/chunk-size/chunk_1.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,244 @@ +SYNONYM: 2,6-DICHLOROPHENOL +DB#: JP000005 +INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000005 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)c(O)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H +SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335848 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,6-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 33 +53.0 7.25 +60.0 3.0 +61.0 8.88 +62.0 17.84 +63.0 70.92 +64.0 8.02 +65.0 2.01 +72.0 5.48 +73.0 12.35 +74.0 4.63 +75.0 4.81 +81.0 6.73 +82.0 4.37 +83.0 2.09 +91.0 3.83 +97.0 7.27 +98.0 34.04 +99.0 15.04 +100.0 13.17 +101.0 4.37 +107.0 2.61 +125.0 2.01 +126.0 33.42 +127.0 3.34 +128.0 11.41 +133.0 3.34 +135.0 2.17 +161.0 2.35 +162.0 99.99 +163.0 8.23 +164.0 63.43 +165.0 4.35 +166.0 9.91 + +SYNONYM: 2,3-DICHLOROPHENOL +DB#: JP000006 +INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000006 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H +SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335870 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,3-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 42 +51.0 4.43 +53.0 10.39 +60.0 9.21 +61.0 24.93 +62.0 43.19 +63.0 99.99 +64.0 12.57 +65.0 4.81 +66.0 3.39 +71.0 3.67 +72.0 15.34 +73.0 25.07 +74.0 11.84 +75.0 8.79 +81.0 4.78 +82.0 3.25 +83.0 2.63 +84.0 3.87 +85.0 2.49 +87.0 5.09 +89.0 2.21 +91.0 6.02 +96.0 3.11 +97.0 12.05 +98.0 35.88 +99.0 22.09 +100.0 13.5 +101.0 6.26 +107.0 3.33 +109.0 2.73 +125.0 3.11 +126.0 59.16 +127.0 5.61 +128.0 19.32 +133.0 5.33 +135.0 2.84 +161.0 2.52 +162.0 68.96 +163.0 6.51 +164.0 51.64 +165.0 2.9 +166.0 7.58 + +SYNONYM: 2,4-DICHLOROPHENOL +DB#: JP000007 +INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000007 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)cc(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335864 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,4-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 37 +51.0 3.07 +53.0 12.34 +60.0 6.21 +61.0 19.31 +62.0 35.08 +63.0 99.99 +64.0 10.24 +66.0 2.25 +71.0 3.05 +72.0 10.59 +73.0 19.52 +74.0 8.59 +75.0 6.44 +81.0 6.82 +82.0 4.45 +83.0 2.77 +84.0 2.03 +91.0 2.34 +96.0 3.78 +97.0 31.79 +98.0 38.03 +99.0 21.59 +100.0 13.06 +101.0 4.67 +125.0 4.82 +126.0 20.32 +127.0 3.76 +128.0 7.38 +133.0 4.02 +134.0 2.72 +135.0 2.64 +161.0 19.22 +162.0 94.19 +163.0 15.34 +164.0 55.32 +165.0 5.54 +166.0 9.19 + +SYNONYM: 3,5-DICHLOROPHENOL +DB#: JP000008 +INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000008 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)cc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H +SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,5-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 32 +51.0 1.24 +53.0 4.19 +60.0 3.61 +61.0 8.59 +62.0 16.38 +63.0 31.53 +64.0 4.94 +72.0 4.88 +73.0 10.01 +74.0 4.53 +75.0 3.92 +81.0 6.85 +82.0 4.37 +83.0 2.46 +97.0 7.3 +98.0 27.86 +99.0 28.43 +100.0 10.31 +101.0 9.88 +126.0 8.1 +127.0 4.51 +128.0 3.3 +133.0 4.08 +134.0 6.58 +135.0 2.96 +136.0 4.15 +161.0 3.31 +162.0 99.99 +163.0 8.57 +164.0 60.06 +165.0 4.43 +166.0 9.68 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/chunk-size/chunk_2.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,181 @@ +SYNONYM: 2,4,5-TRICHLOROPHENOL +DB#: JP000009 +INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N +MW: 195.924947756 +FORMULA: C6H3Cl3O +ACCESSION: JP000009 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H +SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336033 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 195.92495 +NUM PEAKS: 65 +51.0 2.58 +53.0 14.73 +59.0 2.03 +60.0 12.75 +61.0 30.62 +62.0 36.79 +63.0 19.11 +64.0 2.15 +65.0 5.23 +66.0 13.42 +67.0 7.46 +69.0 2.46 +71.0 6.55 +72.0 13.85 +73.0 16.02 +74.0 7.55 +75.0 4.47 +79.0 2.34 +80.0 8.06 +81.0 5.21 +82.0 3.22 +83.0 7.1 +84.0 6.05 +85.0 6.38 +86.0 2.53 +87.0 3.44 +89.0 1.93 +95.0 3.8 +96.0 33.63 +97.0 67.27 +98.0 25.02 +99.0 31.7 +100.0 5.86 +106.0 2.03 +107.0 8.66 +108.0 3.94 +109.0 6.55 +131.0 12.51 +132.0 48.06 +133.0 32.0 +134.0 33.42 +135.0 18.37 +136.0 6.55 +137.0 2.96 +149.0 6.48 +151.0 3.39 +160.0 10.69 +161.0 4.76 +162.0 10.76 +163.0 3.58 +164.0 3.61 +167.0 4.06 +169.0 3.89 +177.0 4.76 +179.0 2.94 +192.0 6.69 +194.0 4.64 +195.0 6.79 +196.0 99.99 +197.0 11.45 +198.0 92.58 +199.0 7.82 +200.0 29.54 +201.0 2.08 +202.0 3.15 + +SYNONYM: 2,4,6-TRICHLOROPHENOL +DB#: JP000010 +INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N +MW: 195.924947756 +FORMULA: C6H3Cl3O +ACCESSION: JP000010 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H +SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 195.92495 +NUM PEAKS: 66 +53.0 14.63 +55.0 2.49 +57.0 2.2 +60.0 12.21 +61.0 32.06 +62.0 42.22 +63.0 36.9 +64.0 4.32 +65.0 8.43 +66.0 23.0 +67.0 12.65 +68.0 2.71 +71.0 6.78 +72.0 13.68 +73.0 17.64 +74.0 8.84 +75.0 5.57 +80.0 9.94 +81.0 8.84 +82.0 4.21 +83.0 8.62 +84.0 6.16 +85.0 5.83 +87.0 3.92 +89.0 2.2 +90.0 2.89 +91.0 2.09 +95.0 4.84 +96.0 34.11 +97.0 70.76 +98.0 39.72 +99.0 38.18 +100.0 10.63 +101.0 2.64 +106.0 2.45 +107.0 9.09 +108.0 3.77 +109.0 7.22 +111.0 2.23 +125.0 3.44 +126.0 8.91 +127.0 2.05 +128.0 3.52 +131.0 18.48 +132.0 57.96 +133.0 22.12 +134.0 40.71 +135.0 10.45 +136.0 7.81 +160.0 31.84 +161.0 5.2 +162.0 50.47 +163.0 5.2 +164.0 22.81 +166.0 5.57 +167.0 4.1 +168.0 2.56 +169.0 3.63 +195.0 3.59 +196.0 99.99 +197.0 9.68 +198.0 91.34 +199.0 7.07 +200.0 28.42 +201.0 2.09 +202.0 3.04 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/num-chunks/chunk_0.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,371 @@ +SYNONYM: 1-NITROPYRENE +DB#: JP000001 +INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N +MW: 247.063328528 +FORMULA: C16H9NO2 +ACCESSION: JP000001 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 +INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H +SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335755 +MOLECULAR_FORMULA: C16H9NO2 +TOTAL_EXACT_MASS: 247.063328528 +COMPOUND_NAME: 1-NITROPYRENE +PRECURSOR_MZ: 0.0 +PARENT_MASS: 247.06333 +NUM PEAKS: 75 +51.0 2.66 +55.0 8.0 +57.0 7.33 +58.0 1.33 +59.0 1.33 +60.0 14.0 +61.0 1.33 +62.0 3.33 +63.0 3.33 +66.0 1.33 +68.0 8.66 +70.0 2.0 +72.0 5.33 +73.0 7.33 +74.0 3.33 +75.0 2.66 +76.0 2.0 +78.0 1.33 +80.0 4.0 +81.0 2.0 +82.0 1.33 +83.0 3.33 +86.0 12.66 +87.0 8.66 +92.0 2.0 +93.0 10.0 +94.0 6.0 +98.0 14.66 +99.0 83.33 +100.0 60.66 +104.0 4.0 +107.0 1.33 +108.0 1.33 +110.0 3.33 +112.0 1.33 +113.0 1.33 +115.0 1.33 +116.0 1.33 +120.0 1.33 +122.0 4.0 +123.0 2.66 +124.0 2.66 +125.0 2.0 +126.0 1.33 +134.0 1.33 +135.0 2.0 +137.0 1.33 +147.0 1.33 +149.0 2.0 +150.0 4.66 +151.0 3.33 +159.0 2.0 +162.0 2.0 +163.0 2.66 +173.0 2.0 +174.0 8.66 +175.0 4.66 +177.0 2.0 +187.0 5.33 +188.0 4.66 +189.0 56.66 +190.0 12.0 +191.0 16.66 +198.0 10.66 +199.0 9.33 +200.0 72.66 +201.0 99.99 +202.0 16.0 +203.0 1.33 +207.0 1.33 +214.0 1.33 +217.0 25.33 +218.0 5.33 +247.0 52.66 +248.0 10.16 + +SYNONYM: 3,4-DICHLOROPHENOL +DB#: JP000003 +INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000003 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)c(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335820 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,4-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 36 +51.0 2.25 +53.0 6.4 +60.0 4.13 +61.0 9.78 +62.0 20.36 +63.0 32.41 +64.0 5.58 +71.0 2.16 +72.0 8.31 +73.0 13.57 +74.0 6.23 +75.0 5.23 +81.0 8.28 +82.0 5.27 +83.0 2.81 +91.0 2.06 +97.0 6.25 +98.0 25.55 +99.0 33.74 +100.0 9.84 +101.0 12.32 +107.0 2.31 +109.0 2.08 +126.0 7.67 +127.0 3.67 +128.0 2.81 +133.0 5.09 +134.0 7.44 +135.0 3.61 +136.0 4.75 +161.0 3.6 +162.0 99.99 +163.0 8.7 +164.0 62.28 +165.0 4.54 +166.0 9.78 + +SYNONYM: 2,6-DICHLOROPHENOL +DB#: JP000005 +INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000005 +AUTHOR: KOGA M, UNIV. 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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/num-chunks/chunk_1.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,373 @@ +SYNONYM: 2,4-DINITROPHENOL +DB#: JP000002 +INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N +MW: 184.01202122799998 +FORMULA: C6H4N2O5 +ACCESSION: JP000002 +AUTHOR: KOGA M, UNIV. 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OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)cc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H +SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,5-DICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 161.96392 +NUM PEAKS: 32 +51.0 1.24 +53.0 4.19 +60.0 3.61 +61.0 8.59 +62.0 16.38 +63.0 31.53 +64.0 4.94 +72.0 4.88 +73.0 10.01 +74.0 4.53 +75.0 3.92 +81.0 6.85 +82.0 4.37 +83.0 2.46 +97.0 7.3 +98.0 27.86 +99.0 28.43 +100.0 10.31 +101.0 9.88 +126.0 8.1 +127.0 4.51 +128.0 3.3 +133.0 4.08 +134.0 6.58 +135.0 2.96 +136.0 4.15 +161.0 3.31 +162.0 99.99 +163.0 8.57 +164.0 60.06 +165.0 4.43 +166.0 9.68 + +SYNONYM: 2,4,6-TRICHLOROPHENOL +DB#: JP000010 +INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N +MW: 195.924947756 +FORMULA: C6H3Cl3O +ACCESSION: JP000010 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H +SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL +PRECURSOR_MZ: 0.0 +PARENT_MASS: 195.92495 +NUM PEAKS: 66 +53.0 14.63 +55.0 2.49 +57.0 2.2 +60.0 12.21 +61.0 32.06 +62.0 42.22 +63.0 36.9 +64.0 4.32 +65.0 8.43 +66.0 23.0 +67.0 12.65 +68.0 2.71 +71.0 6.78 +72.0 13.68 +73.0 17.64 +74.0 8.84 +75.0 5.57 +80.0 9.94 +81.0 8.84 +82.0 4.21 +83.0 8.62 +84.0 6.16 +85.0 5.83 +87.0 3.92 +89.0 2.2 +90.0 2.89 +91.0 2.09 +95.0 4.84 +96.0 34.11 +97.0 70.76 +98.0 39.72 +99.0 38.18 +100.0 10.63 +101.0 2.64 +106.0 2.45 +107.0 9.09 +108.0 3.77 +109.0 7.22 +111.0 2.23 +125.0 3.44 +126.0 8.91 +127.0 2.05 +128.0 3.52 +131.0 18.48 +132.0 57.96 +133.0 22.12 +134.0 40.71 +135.0 10.45 +136.0 7.81 +160.0 31.84 +161.0 5.2 +162.0 50.47 +163.0 5.2 +164.0 22.81 +166.0 5.57 +167.0 4.1 +168.0 2.56 +169.0 3.63 +195.0 3.59 +196.0 99.99 +197.0 9.68 +198.0 91.34 +199.0 7.07 +200.0 28.42 +201.0 2.09 +202.0 3.04 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/1NITROPYRENE.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,100 @@ +SYNONYM: 1-NITROPYRENE +DB#: JP000001 +INCHIKEY: ALRLPDGCPYIVHP-UHFFFAOYSA-N +MW: 247.063328528 +FORMULA: C16H9NO2 +ACCESSION: JP000001 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: [O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1 +INCHI: InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H +SMILES_2: [H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335755 +MOLECULAR_FORMULA: C16H9NO2 +TOTAL_EXACT_MASS: 247.063328528 +COMPOUND_NAME: 1-NITROPYRENE +PRECURSOR_MZ: 0 +PARENT_MASS: 247.06333 +NUM PEAKS: 75 +51.0 2.66 +55.0 8.0 +57.0 7.33 +58.0 1.33 +59.0 1.33 +60.0 14.0 +61.0 1.33 +62.0 3.33 +63.0 3.33 +66.0 1.33 +68.0 8.66 +70.0 2.0 +72.0 5.33 +73.0 7.33 +74.0 3.33 +75.0 2.66 +76.0 2.0 +78.0 1.33 +80.0 4.0 +81.0 2.0 +82.0 1.33 +83.0 3.33 +86.0 12.66 +87.0 8.66 +92.0 2.0 +93.0 10.0 +94.0 6.0 +98.0 14.66 +99.0 83.33 +100.0 60.66 +104.0 4.0 +107.0 1.33 +108.0 1.33 +110.0 3.33 +112.0 1.33 +113.0 1.33 +115.0 1.33 +116.0 1.33 +120.0 1.33 +122.0 4.0 +123.0 2.66 +124.0 2.66 +125.0 2.0 +126.0 1.33 +134.0 1.33 +135.0 2.0 +137.0 1.33 +147.0 1.33 +149.0 2.0 +150.0 4.66 +151.0 3.33 +159.0 2.0 +162.0 2.0 +163.0 2.66 +173.0 2.0 +174.0 8.66 +175.0 4.66 +177.0 2.0 +187.0 5.33 +188.0 4.66 +189.0 56.66 +190.0 12.0 +191.0 16.66 +198.0 10.66 +199.0 9.33 +200.0 72.66 +201.0 99.99 +202.0 16.0 +203.0 1.33 +207.0 1.33 +214.0 1.33 +217.0 25.33 +218.0 5.33 +247.0 52.66 +248.0 10.16 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/23DICHLOROPHENOL.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,67 @@ +SYNONYM: 2,3-DICHLOROPHENOL +DB#: JP000006 +INCHIKEY: UMPSXRYVXUPCOS-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000006 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H +SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335870 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,3-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 42 +51.0 4.43 +53.0 10.39 +60.0 9.21 +61.0 24.93 +62.0 43.19 +63.0 99.99 +64.0 12.57 +65.0 4.81 +66.0 3.39 +71.0 3.67 +72.0 15.34 +73.0 25.07 +74.0 11.84 +75.0 8.79 +81.0 4.78 +82.0 3.25 +83.0 2.63 +84.0 3.87 +85.0 2.49 +87.0 5.09 +89.0 2.21 +91.0 6.02 +96.0 3.11 +97.0 12.05 +98.0 35.88 +99.0 22.09 +100.0 13.5 +101.0 6.26 +107.0 3.33 +109.0 2.73 +125.0 3.11 +126.0 59.16 +127.0 5.61 +128.0 19.32 +133.0 5.33 +135.0 2.84 +161.0 2.52 +162.0 68.96 +163.0 6.51 +164.0 51.64 +165.0 2.9 +166.0 7.58 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/245TRICHLOROPHENOL.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,90 @@ +SYNONYM: 2,4,5-TRICHLOROPHENOL +DB#: JP000009 +INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N +MW: 195.924947756 +FORMULA: C6H3Cl3O +ACCESSION: JP000009 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)cc(Cl)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H +SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336033 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,5-TRICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 195.92495 +NUM PEAKS: 65 +51.0 2.58 +53.0 14.73 +59.0 2.03 +60.0 12.75 +61.0 30.62 +62.0 36.79 +63.0 19.11 +64.0 2.15 +65.0 5.23 +66.0 13.42 +67.0 7.46 +69.0 2.46 +71.0 6.55 +72.0 13.85 +73.0 16.02 +74.0 7.55 +75.0 4.47 +79.0 2.34 +80.0 8.06 +81.0 5.21 +82.0 3.22 +83.0 7.1 +84.0 6.05 +85.0 6.38 +86.0 2.53 +87.0 3.44 +89.0 1.93 +95.0 3.8 +96.0 33.63 +97.0 67.27 +98.0 25.02 +99.0 31.7 +100.0 5.86 +106.0 2.03 +107.0 8.66 +108.0 3.94 +109.0 6.55 +131.0 12.51 +132.0 48.06 +133.0 32.0 +134.0 33.42 +135.0 18.37 +136.0 6.55 +137.0 2.96 +149.0 6.48 +151.0 3.39 +160.0 10.69 +161.0 4.76 +162.0 10.76 +163.0 3.58 +164.0 3.61 +167.0 4.06 +169.0 3.89 +177.0 4.76 +179.0 2.94 +192.0 6.69 +194.0 4.64 +195.0 6.79 +196.0 99.99 +197.0 11.45 +198.0 92.58 +199.0 7.82 +200.0 29.54 +201.0 2.08 +202.0 3.15 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/246TRICHLOROPHENOL.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,91 @@ +SYNONYM: 2,4,6-TRICHLOROPHENOL +DB#: JP000010 +INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N +MW: 195.924947756 +FORMULA: C6H3Cl3O +ACCESSION: JP000010 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1 +INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H +SMILES_2: [H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H3Cl3O +TOTAL_EXACT_MASS: 195.924947756 +COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 195.92495 +NUM PEAKS: 66 +53.0 14.63 +55.0 2.49 +57.0 2.2 +60.0 12.21 +61.0 32.06 +62.0 42.22 +63.0 36.9 +64.0 4.32 +65.0 8.43 +66.0 23.0 +67.0 12.65 +68.0 2.71 +71.0 6.78 +72.0 13.68 +73.0 17.64 +74.0 8.84 +75.0 5.57 +80.0 9.94 +81.0 8.84 +82.0 4.21 +83.0 8.62 +84.0 6.16 +85.0 5.83 +87.0 3.92 +89.0 2.2 +90.0 2.89 +91.0 2.09 +95.0 4.84 +96.0 34.11 +97.0 70.76 +98.0 39.72 +99.0 38.18 +100.0 10.63 +101.0 2.64 +106.0 2.45 +107.0 9.09 +108.0 3.77 +109.0 7.22 +111.0 2.23 +125.0 3.44 +126.0 8.91 +127.0 2.05 +128.0 3.52 +131.0 18.48 +132.0 57.96 +133.0 22.12 +134.0 40.71 +135.0 10.45 +136.0 7.81 +160.0 31.84 +161.0 5.2 +162.0 50.47 +163.0 5.2 +164.0 22.81 +166.0 5.57 +167.0 4.1 +168.0 2.56 +169.0 3.63 +195.0 3.59 +196.0 99.99 +197.0 9.68 +198.0 91.34 +199.0 7.07 +200.0 28.42 +201.0 2.09 +202.0 3.04 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/24DICHLOROPHENOL.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,62 @@ +SYNONYM: 2,4-DICHLOROPHENOL +DB#: JP000007 +INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000007 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)cc(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335864 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,4-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 37 +51.0 3.07 +53.0 12.34 +60.0 6.21 +61.0 19.31 +62.0 35.08 +63.0 99.99 +64.0 10.24 +66.0 2.25 +71.0 3.05 +72.0 10.59 +73.0 19.52 +74.0 8.59 +75.0 6.44 +81.0 6.82 +82.0 4.45 +83.0 2.77 +84.0 2.03 +91.0 2.34 +96.0 3.78 +97.0 31.79 +98.0 38.03 +99.0 21.59 +100.0 13.06 +101.0 4.67 +125.0 4.82 +126.0 20.32 +127.0 3.76 +128.0 7.38 +133.0 4.02 +134.0 2.72 +135.0 2.64 +161.0 19.22 +162.0 94.19 +163.0 15.34 +164.0 55.32 +165.0 5.54 +166.0 9.19 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/24DINITROPHENOL.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,89 @@ +SYNONYM: 2,4-DINITROPHENOL +DB#: JP000002 +INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N +MW: 184.01202122799998 +FORMULA: C6H4N2O5 +ACCESSION: JP000002 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1 +INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335764 +MOLECULAR_FORMULA: C6H4N2O5 +TOTAL_EXACT_MASS: 184.01202122799998 +COMPOUND_NAME: 2,4-DINITROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 184.01202 +NUM PEAKS: 64 +51.0 27.22 +52.0 19.9 +53.0 61.8 +54.0 6.76 +55.0 13.95 +56.0 3.86 +57.0 11.52 +60.0 6.43 +61.0 13.38 +62.0 36.19 +63.0 61.37 +64.0 26.2 +65.0 6.74 +66.0 5.1 +67.0 7.43 +68.0 10.32 +69.0 29.16 +70.0 5.53 +71.0 6.11 +73.0 4.14 +74.0 3.92 +75.0 3.49 +76.0 4.33 +77.0 6.21 +78.0 5.1 +79.0 35.07 +80.0 9.85 +81.0 16.0 +82.0 5.37 +83.0 6.13 +84.0 2.96 +85.0 3.0 +90.0 12.01 +91.0 53.25 +92.0 28.32 +93.0 18.25 +94.0 3.51 +95.0 6.41 +96.0 5.43 +97.0 5.12 +98.0 2.43 +105.0 3.76 +106.0 6.35 +107.0 38.97 +108.0 7.11 +109.0 3.98 +111.0 2.63 +120.0 2.12 +121.0 4.45 +122.0 4.0 +123.0 3.14 +126.0 2.12 +136.0 2.77 +137.0 3.14 +138.0 3.55 +149.0 4.12 +153.0 4.02 +154.0 39.3 +155.0 3.16 +168.0 3.29 +183.0 3.26 +184.0 99.99 +185.0 8.17 +186.0 1.34 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/25DICHLOROPHENOL.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,69 @@ +SYNONYM: 2,5-DICHLOROPHENOL +DB#: JP000004 +INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000004 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)c(Cl)ccc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H +SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335825 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,5-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 44 +51.0 5.05 +52.0 2.29 +53.0 22.87 +59.0 3.69 +60.0 16.58 +61.0 33.26 +62.0 62.1 +63.0 99.99 +64.0 11.61 +65.0 2.73 +66.0 4.11 +71.0 2.98 +72.0 12.03 +73.0 32.28 +74.0 12.69 +75.0 11.42 +81.0 6.65 +82.0 4.64 +83.0 3.82 +84.0 3.02 +85.0 2.81 +87.0 2.86 +89.0 2.17 +90.0 2.05 +91.0 6.28 +96.0 3.57 +97.0 15.64 +98.0 39.0 +99.0 33.72 +100.0 13.84 +101.0 10.87 +126.0 9.01 +127.0 3.11 +128.0 3.25 +133.0 6.28 +134.0 4.28 +135.0 4.21 +136.0 2.59 +161.0 11.74 +162.0 89.04 +163.0 12.37 +164.0 52.89 +165.0 4.62 +166.0 8.78 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/26DICHLOROPHENOL.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,58 @@ +SYNONYM: 2,6-DICHLOROPHENOL +DB#: JP000005 +INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000005 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Clc(c1)c(O)c(Cl)cc1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H +SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335848 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 2,6-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 33 +53.0 7.25 +60.0 3.0 +61.0 8.88 +62.0 17.84 +63.0 70.92 +64.0 8.02 +65.0 2.01 +72.0 5.48 +73.0 12.35 +74.0 4.63 +75.0 4.81 +81.0 6.73 +82.0 4.37 +83.0 2.09 +91.0 3.83 +97.0 7.27 +98.0 34.04 +99.0 15.04 +100.0 13.17 +101.0 4.37 +107.0 2.61 +125.0 2.01 +126.0 33.42 +127.0 3.34 +128.0 11.41 +133.0 3.34 +135.0 2.17 +161.0 2.35 +162.0 99.99 +163.0 8.23 +164.0 63.43 +165.0 4.35 +166.0 9.91 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/34DICHLOROPHENOL.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,61 @@ +SYNONYM: 3,4-DICHLOROPHENOL +DB#: JP000003 +INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000003 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)c(Cl)c1 +INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H +SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210335820 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,4-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 36 +51.0 2.25 +53.0 6.4 +60.0 4.13 +61.0 9.78 +62.0 20.36 +63.0 32.41 +64.0 5.58 +71.0 2.16 +72.0 8.31 +73.0 13.57 +74.0 6.23 +75.0 5.23 +81.0 8.28 +82.0 5.27 +83.0 2.81 +91.0 2.06 +97.0 6.25 +98.0 25.55 +99.0 33.74 +100.0 9.84 +101.0 12.32 +107.0 2.31 +109.0 2.08 +126.0 7.67 +127.0 3.67 +128.0 2.81 +133.0 5.09 +134.0 7.44 +135.0 3.61 +136.0 4.75 +161.0 3.6 +162.0 99.99 +163.0 8.7 +164.0 62.28 +165.0 4.54 +166.0 9.78 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/one-per-file/35DICHLOROPHENOL.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,57 @@ +SYNONYM: 3,5-DICHLOROPHENOL +DB#: JP000008 +INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N +MW: 161.963920108 +FORMULA: C6H4Cl2O +ACCESSION: JP000008 +AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH +LICENSE: CC BY-NC-SA +INSTRUMENT: VARIAN MAT-44 +SMILES: Oc(c1)cc(Cl)cc(Cl)1 +INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H +SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H] +INSTRUMENT_TYPE: EI-B +MS_LEVEL: MS1 +IONIZATION_ENERGY: 70 eV +ION_TYPE: [M]+* +IONIZATION_MODE: positive +LAST_AUTO-CURATION: 1495210336053 +MOLECULAR_FORMULA: C6H4Cl2O +TOTAL_EXACT_MASS: 161.963920108 +COMPOUND_NAME: 3,5-DICHLOROPHENOL +PRECURSOR_MZ: 0 +PARENT_MASS: 161.96392 +NUM PEAKS: 32 +51.0 1.24 +53.0 4.19 +60.0 3.61 +61.0 8.59 +62.0 16.38 +63.0 31.53 +64.0 4.94 +72.0 4.88 +73.0 10.01 +74.0 4.53 +75.0 3.92 +81.0 6.85 +82.0 4.37 +83.0 2.46 +97.0 7.3 +98.0 27.86 +99.0 28.43 +100.0 10.31 +101.0 9.88 +126.0 8.1 +127.0 4.51 +128.0 3.3 +133.0 4.08 +134.0 6.58 +135.0 2.96 +136.0 4.15 +161.0 3.31 +162.0 99.99 +163.0 8.57 +164.0 60.06 +165.0 4.43 +166.0 9.68 +
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/split/sample_input.msp Thu Apr 27 12:02:44 2023 +0000 @@ -0,0 +1,603 @@ +Name: 1-NITROPYRENE +Synonym: 1-NITROPYRENE +DB#: JP000001 +InChIKey: ALRLPDGCPYIVHP-UHFFFAOYSA-N +MW: 247.063328528 +Formula: C16H9NO2 +PrecursorMZ: 0 +Comments: "accession=JP000001" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=247.06333" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335755" "SMILES=[O-1][N+1](=O)c(c4)c(c1)c(c3c4)c(c2cc3)c(ccc2)c1" "InChI=InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H" "molecular formula=C16H9NO2" "total exact mass=247.063328528" "SMILES=[H]C=1C([H])=C2C([H])=C([H])C3=C([H])C([H])=C(C=4C([H])=C([H])C(C1[H])=C2C34)N(=O)=O" "InChIKey=ALRLPDGCPYIVHP-UHFFFAOYSA-N" +Num Peaks: 75 +51 2.66 +55 8 +57 7.33 +58 1.33 +59 1.33 +60 14 +61 1.33 +62 3.33 +63 3.33 +66 1.33 +68 8.66 +70 2 +72 5.33 +73 7.33 +74 3.33 +75 2.66 +76 2 +78 1.33 +80 4 +81 2 +82 1.33 +83 3.33 +86 12.66 +87 8.66 +92 2 +93 10 +94 6 +98 14.66 +99 83.33 +100 60.66 +104 4 +107 1.33 +108 1.33 +110 3.33 +112 1.33 +113 1.33 +115 1.33 +116 1.33 +120 1.33 +122 4 +123 2.66 +124 2.66 +125 2 +126 1.33 +134 1.33 +135 2 +137 1.33 +147 1.33 +149 2 +150 4.66 +151 3.33 +159 2 +162 2 +163 2.66 +173 2 +174 8.66 +175 4.66 +177 2 +187 5.33 +188 4.66 +189 56.66 +190 12 +191 16.66 +198 10.66 +199 9.33 +200 72.66 +201 99.99 +202 16 +203 1.33 +207 1.33 +214 1.33 +217 25.33 +218 5.33 +247 52.66 +248 10.16 + + +Name: 2,4-DINITROPHENOL +Synonym: 2,4-DINITROPHENOL +DB#: JP000002 +InChIKey: UFBJCMHMOXMLKC-UHFFFAOYSA-N +MW: 184.01202122799998 +Formula: C6H4N2O5 +PrecursorMZ: 0 +Comments: "accession=JP000002" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=184.01202" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335764" "SMILES=[O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1" "InChI=InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H" "molecular formula=C6H4N2O5" "total exact mass=184.01202122799998" "SMILES=[H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O" "InChIKey=UFBJCMHMOXMLKC-UHFFFAOYSA-N" +Num Peaks: 64 +51 27.22 +52 19.9 +53 61.8 +54 6.76 +55 13.95 +56 3.86 +57 11.52 +60 6.43 +61 13.38 +62 36.19 +63 61.37 +64 26.2 +65 6.74 +66 5.1 +67 7.43 +68 10.32 +69 29.16 +70 5.53 +71 6.11 +73 4.14 +74 3.92 +75 3.49 +76 4.33 +77 6.21 +78 5.1 +79 35.07 +80 9.85 +81 16 +82 5.37 +83 6.13 +84 2.96 +85 3 +90 12.01 +91 53.25 +92 28.32 +93 18.25 +94 3.51 +95 6.41 +96 5.43 +97 5.12 +98 2.43 +105 3.76 +106 6.35 +107 38.97 +108 7.11 +109 3.98 +111 2.63 +120 2.12 +121 4.45 +122 4 +123 3.14 +126 2.12 +136 2.77 +137 3.14 +138 3.55 +149 4.12 +153 4.02 +154 39.3 +155 3.16 +168 3.29 +183 3.26 +184 99.99 +185 8.17 +186 1.34 + + +Name: 3,4-DICHLOROPHENOL +Synonym: 3,4-DICHLOROPHENOL +DB#: JP000003 +InChIKey: WDNBURPWRNALGP-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000003" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335820" "SMILES=Oc(c1)cc(Cl)c(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]" "InChIKey=WDNBURPWRNALGP-UHFFFAOYSA-N" +Num Peaks: 36 +51 2.25 +53 6.4 +60 4.13 +61 9.78 +62 20.36 +63 32.41 +64 5.58 +71 2.16 +72 8.31 +73 13.57 +74 6.23 +75 5.23 +81 8.28 +82 5.27 +83 2.81 +91 2.06 +97 6.25 +98 25.55 +99 33.74 +100 9.84 +101 12.32 +107 2.31 +109 2.08 +126 7.67 +127 3.67 +128 2.81 +133 5.09 +134 7.44 +135 3.61 +136 4.75 +161 3.6 +162 99.99 +163 8.7 +164 62.28 +165 4.54 +166 9.78 + + +Name: 2,5-DICHLOROPHENOL +Synonym: 2,5-DICHLOROPHENOL +DB#: JP000004 +InChIKey: RANCECPPZPIPNO-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000004" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335825" "SMILES=Oc(c1)c(Cl)ccc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl" "InChIKey=RANCECPPZPIPNO-UHFFFAOYSA-N" +Num Peaks: 44 +51 5.05 +52 2.29 +53 22.87 +59 3.69 +60 16.58 +61 33.26 +62 62.1 +63 99.99 +64 11.61 +65 2.73 +66 4.11 +71 2.98 +72 12.03 +73 32.28 +74 12.69 +75 11.42 +81 6.65 +82 4.64 +83 3.82 +84 3.02 +85 2.81 +87 2.86 +89 2.17 +90 2.05 +91 6.28 +96 3.57 +97 15.64 +98 39 +99 33.72 +100 13.84 +101 10.87 +126 9.01 +127 3.11 +128 3.25 +133 6.28 +134 4.28 +135 4.21 +136 2.59 +161 11.74 +162 89.04 +163 12.37 +164 52.89 +165 4.62 +166 8.78 + + +Name: 2,6-DICHLOROPHENOL +Synonym: 2,6-DICHLOROPHENOL +DB#: JP000005 +InChIKey: HOLHYSJJBXSLMV-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000005" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335848" "SMILES=Clc(c1)c(O)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl" "InChIKey=HOLHYSJJBXSLMV-UHFFFAOYSA-N" +Num Peaks: 33 +53 7.25 +60 3 +61 8.88 +62 17.84 +63 70.92 +64 8.02 +65 2.01 +72 5.48 +73 12.35 +74 4.63 +75 4.81 +81 6.73 +82 4.37 +83 2.09 +91 3.83 +97 7.27 +98 34.04 +99 15.04 +100 13.17 +101 4.37 +107 2.61 +125 2.01 +126 33.42 +127 3.34 +128 11.41 +133 3.34 +135 2.17 +161 2.35 +162 99.99 +163 8.23 +164 63.43 +165 4.35 +166 9.91 + + +Name: 2,3-DICHLOROPHENOL +Synonym: 2,3-DICHLOROPHENOL +DB#: JP000006 +InChIKey: UMPSXRYVXUPCOS-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000006" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335870" "SMILES=Oc(c1)c(Cl)c(Cl)cc1" "InChI=InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl" "InChIKey=UMPSXRYVXUPCOS-UHFFFAOYSA-N" +Num Peaks: 42 +51 4.43 +53 10.39 +60 9.21 +61 24.93 +62 43.19 +63 99.99 +64 12.57 +65 4.81 +66 3.39 +71 3.67 +72 15.34 +73 25.07 +74 11.84 +75 8.79 +81 4.78 +82 3.25 +83 2.63 +84 3.87 +85 2.49 +87 5.09 +89 2.21 +91 6.02 +96 3.11 +97 12.05 +98 35.88 +99 22.09 +100 13.5 +101 6.26 +107 3.33 +109 2.73 +125 3.11 +126 59.16 +127 5.61 +128 19.32 +133 5.33 +135 2.84 +161 2.52 +162 68.96 +163 6.51 +164 51.64 +165 2.9 +166 7.58 + + +Name: 2,4-DICHLOROPHENOL +Synonym: 2,4-DICHLOROPHENOL +DB#: JP000007 +InChIKey: HFZWRUODUSTPEG-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000007" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210335864" "SMILES=Oc(c1)c(Cl)cc(Cl)c1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl" "InChIKey=HFZWRUODUSTPEG-UHFFFAOYSA-N" +Num Peaks: 37 +51 3.07 +53 12.34 +60 6.21 +61 19.31 +62 35.08 +63 99.99 +64 10.24 +66 2.25 +71 3.05 +72 10.59 +73 19.52 +74 8.59 +75 6.44 +81 6.82 +82 4.45 +83 2.77 +84 2.03 +91 2.34 +96 3.78 +97 31.79 +98 38.03 +99 21.59 +100 13.06 +101 4.67 +125 4.82 +126 20.32 +127 3.76 +128 7.38 +133 4.02 +134 2.72 +135 2.64 +161 19.22 +162 94.19 +163 15.34 +164 55.32 +165 5.54 +166 9.19 + + +Name: 3,5-DICHLOROPHENOL +Synonym: 3,5-DICHLOROPHENOL +DB#: JP000008 +InChIKey: VPOMSPZBQMDLTM-UHFFFAOYSA-N +MW: 161.963920108 +Formula: C6H4Cl2O +PrecursorMZ: 0 +Comments: "accession=JP000008" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=161.96392" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Oc(c1)cc(Cl)cc(Cl)1" "InChI=InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H" "molecular formula=C6H4Cl2O" "total exact mass=161.963920108" "SMILES=[H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]" "InChIKey=VPOMSPZBQMDLTM-UHFFFAOYSA-N" +Num Peaks: 32 +51 1.24 +53 4.19 +60 3.61 +61 8.59 +62 16.38 +63 31.53 +64 4.94 +72 4.88 +73 10.01 +74 4.53 +75 3.92 +81 6.85 +82 4.37 +83 2.46 +97 7.3 +98 27.86 +99 28.43 +100 10.31 +101 9.88 +126 8.1 +127 4.51 +128 3.3 +133 4.08 +134 6.58 +135 2.96 +136 4.15 +161 3.31 +162 99.99 +163 8.57 +164 60.06 +165 4.43 +166 9.68 + + +Name: 2,4,5-TRICHLOROPHENOL +Synonym: 2,4,5-TRICHLOROPHENOL +DB#: JP000009 +InChIKey: LHJGJYXLEPZJPM-UHFFFAOYSA-N +MW: 195.924947756 +Formula: C6H3Cl3O +PrecursorMZ: 0 +Comments: "accession=JP000009" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336033" "SMILES=Oc(c1)c(Cl)cc(Cl)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl" "InChIKey=LHJGJYXLEPZJPM-UHFFFAOYSA-N" +Num Peaks: 65 +51 2.58 +53 14.73 +59 2.03 +60 12.75 +61 30.62 +62 36.79 +63 19.11 +64 2.15 +65 5.23 +66 13.42 +67 7.46 +69 2.46 +71 6.55 +72 13.85 +73 16.02 +74 7.55 +75 4.47 +79 2.34 +80 8.06 +81 5.21 +82 3.22 +83 7.1 +84 6.05 +85 6.38 +86 2.53 +87 3.44 +89 1.93 +95 3.8 +96 33.63 +97 67.27 +98 25.02 +99 31.7 +100 5.86 +106 2.03 +107 8.66 +108 3.94 +109 6.55 +131 12.51 +132 48.06 +133 32 +134 33.42 +135 18.37 +136 6.55 +137 2.96 +149 6.48 +151 3.39 +160 10.69 +161 4.76 +162 10.76 +163 3.58 +164 3.61 +167 4.06 +169 3.89 +177 4.76 +179 2.94 +192 6.69 +194 4.64 +195 6.79 +196 99.99 +197 11.45 +198 92.58 +199 7.82 +200 29.54 +201 2.08 +202 3.15 + + +Name: 2,4,6-TRICHLOROPHENOL +Synonym: 2,4,6-TRICHLOROPHENOL +DB#: JP000010 +InChIKey: LINPIYWFGCPVIE-UHFFFAOYSA-N +MW: 195.924947756 +Formula: C6H3Cl3O +PrecursorMZ: 0 +Comments: "accession=JP000010" "author=KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH" "license=CC BY-NC-SA" "exact mass=195.92495" "instrument=VARIAN MAT-44" "instrument type=EI-B" "ms level=MS1" "ionization energy=70 eV" "ion type=[M]+*" "ionization mode=positive" "Last Auto-Curation=1495210336053" "SMILES=Clc(c1)cc(Cl)c(O)c(Cl)1" "InChI=InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H" "molecular formula=C6H3Cl3O" "total exact mass=195.924947756" "SMILES=[H]OC=1C(Cl)=C([H])C(Cl)=C([H])C1Cl" "InChIKey=LINPIYWFGCPVIE-UHFFFAOYSA-N" +Num Peaks: 66 +53 14.63 +55 2.49 +57 2.2 +60 12.21 +61 32.06 +62 42.22 +63 36.9 +64 4.32 +65 8.43 +66 23 +67 12.65 +68 2.71 +71 6.78 +72 13.68 +73 17.64 +74 8.84 +75 5.57 +80 9.94 +81 8.84 +82 4.21 +83 8.62 +84 6.16 +85 5.83 +87 3.92 +89 2.2 +90 2.89 +91 2.09 +95 4.84 +96 34.11 +97 70.76 +98 39.72 +99 38.18 +100 10.63 +101 2.64 +106 2.45 +107 9.09 +108 3.77 +109 7.22 +111 2.23 +125 3.44 +126 8.91 +127 2.05 +128 3.52 +131 18.48 +132 57.96 +133 22.12 +134 40.71 +135 10.45 +136 7.81 +160 31.84 +161 5.2 +162 50.47 +163 5.2 +164 22.81 +166 5.57 +167 4.1 +168 2.56 +169 3.63 +195 3.59 +196 99.99 +197 9.68 +198 91.34 +199 7.07 +200 28.42 +201 2.09 +202 3.04 +