view test-data/similarity/scores_test6_out.json @ 6:ece330bc4882 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 13f4f7af12ec694a5f4ab7b3e52f46a4f67a245e

{"__Scores__": true, "is_symmetric": false, "references": [{"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "CSHWQDPOILHKBI-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(=C1)C1=CC=CC4=C1C(=CC=C4)C3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Perylene", "retention_time": null, "retention_index": 2886.9, "precursor_mz": 252.09323, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "251.08595400000002", "peak_comments": {"252.09323": "Theoretical m/z 252.093354, Mass diff 0 (0.49 ppm), SMILES C1=CC=2C=CC=C3C4=CC=CC5=CC=CC(C(=C1)C23)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[250.07765, 0.3282529462971431], [252.09323, 1.0], [253.09656, 0.20573802940517583]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "YNPNZTXNASCQKK-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C(C=CC=C1)C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Phenanthrene", "retention_time": null, "retention_index": 1832.9, "precursor_mz": 178.0775, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "177.070224", "peak_comments": {"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": "5", "peaks_json": [[152.0619, 0.1657993569424221], [176.062, 0.24558560966311757], [177.06982, 0.12764433529926775], [178.0775, 1.0], [179.08078, 0.16394988149600653]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10", "inchikey": "MWPLVEDNUUSJAV-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=CC=C3)C=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Anthracene", "retention_time": null, "retention_index": 1844.4, "precursor_mz": 178.07754, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "177.070264", "peak_comments": {"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": "5", "peaks_json": [[152.06195, 0.12450313104470498], [176.06204, 0.23295403420236208], [177.06984, 0.1074344883724439], [178.07754, 1.0], [179.08081, 0.1616741186784917]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H10", "inchikey": "CWRYPZZKDGJXCA-UHFFFAOYSA-N", "smiles": "C1CC2=C3C1=CC=CC3=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Acenaphthene", "retention_time": null, "retention_index": 1528.3, "precursor_mz": 154.07741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "153.070134", "peak_comments": {"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": "4", "peaks_json": [[151.05418, 0.10238389021994407], [152.06194, 0.4817565861859871], [153.06969, 1.0], [154.07741, 0.6474388804646675]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "GVEPBJHOBDJJJI-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC=CC3=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Fluoranthene", "retention_time": null, "retention_index": 2102.7, "precursor_mz": 202.07756, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "201.07028400000002", "peak_comments": {"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": "4", "peaks_json": [[200.06207, 0.24171329687810797], [201.06982, 0.13619007851249254], [202.07756, 1.0], [203.08084, 0.16991400002073]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10", "inchikey": "BBEAQIROQSPTKN-UHFFFAOYSA-N", "smiles": "C1=CC2=C3C(C=CC4=CC=CC(C=C2)=C34)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pyrene", "retention_time": null, "retention_index": 2154.5, "precursor_mz": 202.07759, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "201.070314", "peak_comments": {"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": "4", "peaks_json": [[200.06209, 0.24586618300447716], [201.06982, 0.1593118347095168], [202.07759, 1.0], [203.08086, 0.1674850452279656]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H14", "inchikey": "XJKSTNDFUHDPQJ-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "para-Terphenyl", "retention_time": null, "retention_index": 2207.5, "precursor_mz": 230.10886, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "229.101584", "peak_comments": {"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": "4", "peaks_json": [[228.09344, 0.16129127823859243], [229.10123, 0.10012953564818355], [230.10886, 1.0], [231.11214, 0.19770625648125417]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H10S", "inchikey": "YEUHHUCOSQOCIX-UHFFFAOYSA-N", "smiles": "S1C2=C(C=CC=C2)C2=C1C1=CC=CC=C1C=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzo[b]naphtho[2,1-d]thiophene", "retention_time": null, "retention_index": 2419.3, "precursor_mz": 234.04965, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "233.04237400000002", "peak_comments": {"189.06969": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "234.04965": "Theoretical m/z 234.049775, Mass diff 0 (0.53 ppm), SMILES S1C=2C=CC=CC2C=3C=CC=4C=CC=CC4C13, Annotation [C16H10S]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[189.06969, 0.1029349456483978], [232.03409, 0.17475480813114683], [234.04965, 1.0], [235.05304, 0.1647495902683453]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H12", "inchikey": "HAPOJKSPCGLOOD-UHFFFAOYSA-N", "smiles": "C1C2=CC=CC=C2C2=C1C=C1C=CC=CC1=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3-Benzofluorene", "retention_time": null, "retention_index": 2257.5, "precursor_mz": 216.09326, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "215.085984", "peak_comments": {"213.0699": "Theoretical m/z 213.070425, Mass diff 0 (0 ppm), Formula C17H9", "215.0855": "Theoretical m/z 215.086075, Mass diff 0 (0 ppm), Formula C17H11", "216.09326": "Theoretical m/z 216.093354, Mass diff 0 (0.44 ppm), SMILES C=1C=CC=2C=C3C(=CC2C1)C=4C=CC=CC4C3, Annotation [C17H12]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[213.0699, 0.22244694695658634], [215.0855, 1.0], [216.09326, 0.6974772806686899], [217.09671, 0.12220702861686526]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "FTOVXSOBNPWTSH-UHFFFAOYSA-N", "smiles": "C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzofluoranthene", "retention_time": null, "retention_index": 2770.0, "precursor_mz": 252.09328, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "251.086004", "peak_comments": {"252.09328": "Theoretical m/z 252.093354, Mass diff 0 (0.29 ppm), SMILES C=1C=CC2=C(C1)C=C3C4=CC=CC=C4C5=CC=CC2=C53, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[250.07774, 0.16408889585996975], [252.09328, 1.0], [253.0966, 0.21782901689787487]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H12", "inchikey": "HAXBIWFMXWRORI-UHFFFAOYSA-N", "smiles": "C1=CC2=CC3=C(C=C2C=C1)C1=C2C3=CC=CC2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzo(k)fluoranthene", "retention_time": null, "retention_index": 2777.2, "precursor_mz": 252.09329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "251.086014", "peak_comments": {"252.09329": "Theoretical m/z 252.093354, Mass diff 0 (0.25 ppm), SMILES C=1C=CC=2C=C3C4=CC=CC5=CC=CC(C3=CC2C1)=C54, Annotation [C20H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[250.07776, 0.2373279132072469], [252.09329, 1.0], [253.09663, 0.22118424891906946]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H12", "inchikey": "SXQBHARYMNFBPS-UHFFFAOYSA-N", "smiles": "C1=CC2=C(C=C1)C1=C3C2=CC2=C4C(C=CC(C=C1)=C34)=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Indeno[1,2,3-cd]pyrene", "retention_time": null, "retention_index": 3177.0, "precursor_mz": 276.09332, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "275.086044", "peak_comments": {"276.09332": "Theoretical m/z 276.093354, Mass diff 0 (0.12 ppm), SMILES C1=CC=C2C(=C1)C3=CC=C4C=CC5=CC=CC=6C=C2C3=C4C56, Annotation [C22H12]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[274.07782, 0.1848049460710129], [276.09332, 1.0], [277.09662, 0.23443844640251768]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H14", "inchikey": "LHRCREOYAASXPZ-UHFFFAOYSA-N", "smiles": "C1=CC2=CC=C3C=C4C(C=CC5=CC=CC=C45)=CC3=C2C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Dibenzanthracene", "retention_time": null, "retention_index": 3190.5, "precursor_mz": 278.10898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "277.101704", "peak_comments": {"278.10898": "Theoretical m/z 278.10901, Mass diff 0 (0.11 ppm), SMILES C=1C=CC2=C(C1)C=CC=3C=C4C(C=CC=5C=CC=CC54)=CC32, Annotation [C22H14]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[276.09341, 0.14738610147244272], [278.10898, 1.0], [279.11237, 0.23543160277239075]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5O", "inchikey": "UOAMTSKGCBMZTC-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Dicofol", "retention_time": null, "retention_index": 2379.7, "precursor_mz": 360.62118, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "359.613904", "peak_comments": {"75.02293": "Theoretical m/z 75.022928, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-3H]+, Rule of HR True", "138.99445": "Theoretical m/z 138.994516, Mass diff 0 (0.47 ppm), SMILES *C(*)(O)C1=CC=C(Cl)C=C1, Annotation [C7H7ClO-3H]+, Rule of HR True", "163.05411": "Theoretical m/z 163.054775, Mass diff 0 (0 ppm), Formula C13H7", "199.03062": "Theoretical m/z 199.030908, Mass diff 0 (1.45 ppm), SMILES *C1=CC=C(C=C1)C(*)(*)C2=CC=C(Cl)C=C2, Annotation [C13H11Cl-3H]+, Rule of HR True", "251.00234": "Theoretical m/z 251.002491, Mass diff 0 (0.6 ppm), SMILES *C(O)(C1=CC=C(Cl)C=C1)C2=CC=C(Cl)C=C2, Annotation [C13H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[75.02293, 0.12994231777661247], [138.99445, 0.4297087286075225], [140.9915, 0.24845306764551653], [163.05411, 0.1322972779711112], [199.03062, 0.14037278924536398], [251.00234, 1.0], [252.99939, 0.6253229727797112]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H10O", "inchikey": "RWCCWEUUXYIKHB-UHFFFAOYSA-N", "smiles": "O=C(C1=CC=CC=C1)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzophenone", "retention_time": null, "retention_index": 1659.6, "precursor_mz": 182.07237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "181.06509400000002", "peak_comments": {"77.03854": "Theoretical m/z 77.038578, Mass diff 0 (0.49 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "95.04913": "Theoretical m/z 95.049141, Mass diff 0 (-0.12 ppm), SMILES C\\C(=C\\C=C)C#[O+], Annotation [C6H7O]+, Rule of HR True", "105.03347": "Theoretical m/z 105.033489, Mass diff 0 (0.18 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "181.06461": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "182.07237": "Theoretical m/z 182.072617, Mass diff 0 (1.36 ppm), SMILES O=C(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C13H10O]+, Rule of HR False"}, "num_peaks": "5", "peaks_json": [[77.03854, 0.5977960128191091], [95.04913, 0.15671766719607563], [105.03347, 1.0], [181.06461, 0.5904672143379225], [182.07237, 0.6576681937374738]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O", "inchikey": "WXPWZZHELZEVPO-UHFFFAOYSA-N", "smiles": "CC1=CC=C(C=C1)C(=O)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "4-Methylbenzophenone", "retention_time": null, "retention_index": 1786.6, "precursor_mz": 196.08788, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "195.08060400000002", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05412": "Theoretical m/z 91.054226, Mass diff 0 (1.16 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "105.03339": "Theoretical m/z 105.033489, Mass diff 0 (0.94 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "119.04899": "Theoretical m/z 119.049144, Mass diff 0 (1.3 ppm), SMILES *C(=O)C1=CC=C(C=C1)C, Annotation [C8H8O-H]+, Rule of HR True", "181.06439": "Theoretical m/z 181.064792, Mass diff 0 (2.22 ppm), SMILES *C1=CC=C(C=C1)C(=O)C=2C=CC=CC2, Annotation [C13H10O-H]+, Rule of HR True", "196.08788": "Theoretical m/z 196.088273, Mass diff 0 (2 ppm), SMILES O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C, Annotation [C14H12O]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[77.03848, 0.13951122747024472], [91.05412, 0.3212464408280555], [105.03339, 0.15718655223648126], [119.04899, 1.0], [181.06439, 0.596836383968807], [196.08788, 0.1726476214143585]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H3Br3O", "inchikey": "BSWWXRFVMJHFBN-UHFFFAOYSA-N", "smiles": "OC1=C(Br)C=C(Br)C=C1Br", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,6-Tribromophenol", "retention_time": null, "retention_index": 1677.9, "precursor_mz": 327.77258, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.765304", "peak_comments": {"140.93335": "Theoretical m/z 140.933987, Mass diff 0 (0 ppm), Formula C5H2Br", "220.85945": "Theoretical m/z 220.860149, Mass diff 0 (0 ppm), Formula C5H3Br2", "327.77258": "Theoretical m/z 327.772858, Mass diff 0 (0.85 ppm), SMILES BrC=1C=C(Br)C(O)=C(Br)C1, Annotation [C6H3Br3O]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[91.05424, 0.12901407531457712], [93.0699, 0.39657558528477704], [107.0855, 0.13358718047226248], [140.93335, 0.3495021204196636], [142.93132, 0.33903574676003734], [220.85945, 0.10965662403082953], [222.85744, 0.1729354647790803], [249.84448, 0.16940514033039683], [251.84236, 0.10406595476734717], [327.77258, 0.32630136214157196], [329.77054, 1.0], [331.76843, 0.9368398256197722], [333.76639, 0.3088559227125945]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H4Cl2N2O2", "inchikey": "BIXZHMJUSMUDOQ-UHFFFAOYSA-N", "smiles": "NC1=C(Cl)C=C(C=C1Cl)[N+]([O-])=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,6-Dichloro-4-nitroaniline", "retention_time": null, "retention_index": 1755.7, "precursor_mz": 205.96413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "204.95685400000002", "peak_comments": {"72.98383": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "96.98386": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "123.9947": "Theoretical m/z 123.994851, Mass diff 0 (1.22 ppm), SMILES *C=1C=C(*)C(N)=C(Cl)C1, Annotation [C6H6ClN-3H]+, Rule of HR True", "132.96051": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "147.97133": "Theoretical m/z 147.972079, Mass diff 0 (0 ppm), Formula C5H4Cl2N", "159.97116": "Theoretical m/z 159.971531, Mass diff 0 (2.32 ppm), SMILES *C=1C=C(Cl)C(N)=C(Cl)C1, Annotation [C6H5Cl2N-H]+, Rule of HR True", "175.9661": "Theoretical m/z 175.966447, Mass diff 0 (1.97 ppm), SMILES *C1=C(Cl)C=C(C=C1Cl)[N+](*)=O, Annotation [C6H4Cl2NO]+, Rule of HR False", "205.96413": "Theoretical m/z 205.964432, Mass diff 0 (1.47 ppm), SMILES O=[N+]([O-])C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C6H4Cl2N2O2]+, Rule of HR False"}, "num_peaks": "17", "peaks_json": [[72.98383, 0.1138224732877912], [81.0698, 0.15770056051847958], [96.98386, 0.368135838150289], [113.13227, 0.10627955859169733], [123.9947, 0.6418374496409178], [125.99171, 0.23429015589420213], [132.96051, 0.1574597127342792], [134.95746, 0.11198327202662463], [147.97133, 0.22133911368015413], [149.96834, 0.158116570327553], [159.97116, 0.23778244876510773], [161.96817, 0.12724426344368542], [169.10082, 0.1908937642319145], [175.9661, 1.0], [177.96314, 0.5540265370467683], [205.96413, 0.5544425468558416], [207.96118, 0.35856761254160097]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12", "inchikey": "DOWJXOHBNXRUOD-UHFFFAOYSA-N", "smiles": "CC1=C2C=CC3=CC=CC=C3C2=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1-Methylphenanthrene", "retention_time": null, "retention_index": 1967.3, "precursor_mz": 192.09314, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "191.08586400000002", "peak_comments": {"165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "189.06987": "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "192.09314": "Theoretical m/z 192.093354, Mass diff 0 (1.11 ppm), SMILES C=1C=CC2=C(C1)C=CC3=C2C=CC=C3C, Annotation [C15H12]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[165.06982, 0.19283412821144894], [189.06987, 0.4226930634367428], [190.07762, 0.24139300375152878], [191.0854, 0.8124474980164376], [192.09314, 1.0], [193.09648, 0.15084141884356528]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3O2", "inchikey": "XEFQLINVKFYRCS-UHFFFAOYSA-N", "smiles": "OC1=C(OC2=CC=C(Cl)C=C2Cl)C=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Triclosan", "retention_time": null, "retention_index": 2122.8, "precursor_mz": 287.95074, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "286.943464", "peak_comments": {"74.01516": "Theoretical m/z 74.015103, Mass diff 0 (0.78 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-4H]+, Rule of HR False", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6+H]+, Rule of HR True", "87.04412": "Theoretical m/z 87.044604, Mass diff 0 (0 ppm), Formula C4H7O2", "108.98403": "Theoretical m/z 108.983957, Mass diff 0 (0.67 ppm), SMILES *C1=CC=C(Cl)C=C1*, Annotation [C6H5Cl-3H]+, Rule of HR True", "114.99461": "Theoretical m/z 114.995067, Mass diff 0 (0 ppm), Formula C5H4ClO", "155.04933": "Theoretical m/z 155.04969, Mass diff 0 (0 ppm), Formula C11H7O", "189.01002": "Theoretical m/z 189.010717, Mass diff 0 (0 ppm), Formula C11H6ClO", "252.98207": "Theoretical m/z 252.981769, Mass diff 0 (1.19 ppm), SMILES *C1=CC(Cl)=CC=C1OC2=CC=C(Cl)C=C2O, Annotation [C12H8Cl2O2-H]+, Rule of HR True", "287.95074": "Theoretical m/z 287.950623, Mass diff 0 (0.41 ppm), SMILES ClC1=CC=C(OC2=CC=C(Cl)C=C2O)C(Cl)=C1, Annotation [C12H7Cl3O2]+, Rule of HR False"}, "num_peaks": "24", "peaks_json": [[73.04685, 0.15816850513503233], [74.01516, 0.1252852795739825], [75.02615, 0.14224039558767593], [79.0543, 0.12675922403955878], [85.99185, 0.16914225941422595], [87.04412, 0.12811905667554202], [108.98403, 0.1194370483073412], [113.98679, 0.16752567516165842], [114.99461, 0.2743723849372385], [145.96848, 0.44968619246861924], [147.96553, 0.3611449220235831], [155.04933, 0.1308672499049068], [189.01002, 0.12139596804868771], [218.01298, 0.7255135032331685], [219.01636, 0.12110117915557246], [220.01001, 0.299201217192849], [251.97409, 0.16856219094712818], [252.98207, 0.26340813997717766], [253.97113, 0.12531380753138074], [254.97897, 0.18220806390262456], [287.95074, 1.0], [289.94778, 0.9450076074553062], [290.95123, 0.14381894256371244], [291.94488, 0.24106124001521492]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H11N3O", "inchikey": "MCPKSFINULVDNX-UHFFFAOYSA-N", "smiles": "CC1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Drometrizole", "retention_time": null, "retention_index": 2085.6, "precursor_mz": 225.0898, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "224.082524", "peak_comments": {"154.06519": "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N", "168.08078": "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N", "196.07574": "Theoretical m/z 196.076239, Mass diff 0 (0 ppm), Formula C13H10NO", "224.08197": "Theoretical m/z 224.082387, Mass diff 0 (0 ppm), Formula C13H10N3O", "225.0898": "Theoretical m/z 225.089661, Mass diff 0 (0.62 ppm), SMILES OC1=CC=C(C=C1N2N=C3C=CC=CC3=N2)C, Annotation [C13H11N3O]+, Rule of HR False"}, "num_peaks": "7", "peaks_json": [[154.06519, 0.12029637550824271], [167.07303, 0.10978550169456537], [168.08078, 0.21080630178661167], [196.07574, 0.12338601742449751], [224.08197, 0.10177629029774606], [225.0898, 1.0], [226.09306, 0.15135353726774808]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H22O", "inchikey": "HEOCBCNFKCOKBX-SDNWHVSQSA-N", "smiles": "CC1=CC=C(C=C1)C=C2C3CCC(C2=O)(C3(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Enzacamene", "retention_time": null, "retention_index": 2079.0, "precursor_mz": 254.16666, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "253.15938400000002", "peak_comments": {"77.03863": "Theoretical m/z 77.038578, Mass diff 0 (0.68 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "79.0543": "Theoretical m/z 79.054228, Mass diff 0 (0.91 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6+H]+, Rule of HR True", "91.05433": "Theoretical m/z 91.054226, Mass diff 0 (1.15 ppm), SMILES *C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "93.07002": "Theoretical m/z 93.069877, Mass diff 0 (1.54 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08562": "Theoretical m/z 95.085527, Mass diff 0 (0.98 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "105.06999": "Theoretical m/z 105.069873, Mass diff 0 (1.11 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10-H]+, Rule of HR True", "106.0778": "Theoretical m/z 106.077698, Mass diff 0 (0.96 ppm), SMILES *C(*)C1=CC=C(C=C1)C, Annotation [C8H10]+, Rule of HR False", "108.09341": "Theoretical m/z 108.09335, Mass diff 0 (0.56 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "115.05432": "Theoretical m/z 115.054223, Mass diff 0 (0.84 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-3H]+, Rule of HR True", "116.06212": "Theoretical m/z 116.062048, Mass diff 0 (0.62 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-2H]+, Rule of HR False", "117.06991": "Theoretical m/z 117.069873, Mass diff 0 (0.31 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10-H]+, Rule of HR True", "119.08562": "Theoretical m/z 119.085524, Mass diff 0 (0.81 ppm), SMILES *C(*)=CC1=CC=C(C=C1)C, Annotation [C9H10+H]+, Rule of HR True", "128.06213": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "129.06993": "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9", "141.06995": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "143.0856": "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11", "145.06488": "Theoretical m/z 145.064792, Mass diff 0 (0.6 ppm), SMILES *C(=O)C(*)=CC1=CC=C(C=C1)C, Annotation [C10H10O-H]+, Rule of HR True", "149.09615": "Theoretical m/z 149.096088, Mass diff 0 (0.42 ppm), SMILES *C=C1C(=O)C2(*)CCC1C2(C)C, Annotation [C10H14O-H]+, Rule of HR True", "153.0699": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08554": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "157.06482": "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O", "165.06993": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "167.08554": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "169.10121": "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13", "171.08046": "Theoretical m/z 171.08099, Mass diff 0 (0 ppm), Formula C12H11O", "181.10112": "Theoretical m/z 181.101725, Mass diff 0 (0 ppm), Formula C14H13", "183.11685": "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15", "197.09608": "Theoretical m/z 197.09664, Mass diff 0 (0 ppm), Formula C14H13O", "211.11182": "Theoretical m/z 211.111749, Mass diff 0 (0.34 ppm), SMILES *C1C(=CC2=CC=C(C=C2)C)C(=O)C(*)(*)C1(C)C, Annotation [C15H18O-3H]+, Rule of HR True", "211.14821": "Theoretical m/z 211.148132, Mass diff 0 (0.37 ppm), SMILES CC1=C(C)C2=C([CH+]CCC=C(C)\\C=C/2)C=C1, Annotation [C16H19]+, Rule of HR True", "239.14314": "Theoretical m/z 239.143039, Mass diff 0 (0.42 ppm), SMILES *C12C(=O)C(=CC3=CC=C(C=C3)C)C(CC1)C2(C)C, Annotation [C17H20O-H]+, Rule of HR True", "254.16666": "Theoretical m/z 254.16652, Mass diff 0 (0.55 ppm), SMILES O=C1C(=CC2=CC=C(C=C2)C)C3CCC1(C)C3(C)C, Annotation [C18H22O]+, Rule of HR False"}, "num_peaks": "47", "peaks_json": [[77.03863, 0.10750379130130198], [79.0543, 0.12754096794608988], [91.05433, 0.26903710897851796], [93.07002, 0.14613526089327436], [95.08562, 0.1446684949827451], [105.06999, 0.4102984082505085], [106.0778, 0.1765154259193657], [108.09341, 0.11665266903631291], [115.05432, 0.5723412131368093], [116.06212, 0.13786405448328842], [117.06991, 0.10415630112286205], [119.08562, 0.138090935506084], [128.06213, 1.0], [129.06993, 0.39532227056159025], [141.06995, 0.4838994081191563], [142.07779, 0.2048178384209081], [143.0856, 0.4794692576214112], [144.08899, 0.10577233086417788], [145.06488, 0.1487065791516242], [148.0883, 0.1420135889791548], [149.09615, 0.2396460656044389], [152.06206, 0.15114853542329232], [153.0699, 0.23051509952912236], [154.07773, 0.16321701368848837], [155.08554, 0.9447285985519418], [156.08894, 0.1968252578283904], [157.06482, 0.42341969406885244], [165.06993, 0.23625877173778922], [167.08554, 0.1359455167115785], [168.09334, 0.17194198214406547], [169.10121, 0.7571218749129295], [170.10907, 0.39231510191734364], [171.08046, 0.3553573774145912], [172.0883, 0.19704815848236498], [181.10112, 0.15646829835252535], [183.11685, 0.5642292214796623], [184.12019, 0.15269888907906207], [196.12472, 0.12664140459254955], [197.09608, 0.16433549732718233], [198.14032, 0.13762125198520894], [211.11182, 0.14884390187594781], [211.14821, 0.559430886865977], [212.11972, 0.17141458327528628], [226.17166, 0.20477604454828785], [239.14314, 0.5064223250926431], [254.16666, 0.7362627521066102], [255.16995, 0.14387640158737108]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H24ClN3O", "inchikey": "UWSMKYBKUPAEJQ-UHFFFAOYSA-N", "smiles": "CC(C)(C)C1=CC(N2N=C3C=CC(Cl)=CC3=N2)=C(O)C(=C1)C(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4-Di-tert-butyl-6-(5-chloro-2H-benzotriazol-2-yl)phenol", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 357.16022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.152944", "peak_comments": {"286.07428": "Theoretical m/z 286.074176, Mass diff 0 (0.36 ppm), SMILES *C=1C=C(C=C(C1O)N2N=C3C=CC(Cl)=CC3=N2)C(*)(C)C, Annotation [C15H14ClN3O-H]+, Rule of HR True", "342.13669": "Theoretical m/z 342.136768, Mass diff 0 (0.23 ppm), SMILES *C(C=1C=C(C(O)=C(C1)C(C)(C)C)N2N=C3C=CC(Cl)=CC3=N2)(C)C, Annotation [C19H22ClN3O-H]+, Rule of HR True", "357.16022": "Theoretical m/z 357.160249, Mass diff 0 (0.08 ppm), SMILES ClC=1C=CC2=NN(N=C2C1)C3=CC(=CC(=C3O)C(C)(C)C)C(C)(C)C, Annotation [C20H24ClN3O]+, Rule of HR False"}, "num_peaks": "5", "peaks_json": [[286.07428, 0.15667368831992712], [342.13669, 1.0], [343.14023, 0.1996039136905972], [344.13367, 0.3198490480102153], [357.16022, 0.159671581823949]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H25N3O", "inchikey": "IYAZLDLPUNDVAG-UHFFFAOYSA-N", "smiles": "CC(C)(C)CC(C)(C)C1=CC(N2N=C3C=CC=CC3=N2)=C(O)C=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Octrizole", "retention_time": null, "retention_index": 2571.9, "precursor_mz": 323.19928, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.192004", "peak_comments": {"252.11322": "Theoretical m/z 252.113132, Mass diff 0 (0.35 ppm), SMILES *C(C1=CC=C(O)C(=C1)N2N=C3C=CC=CC3=N2)(C)C, Annotation [C15H15N3O-H]+, Rule of HR True"}, "num_peaks": "2", "peaks_json": [[252.11322, 1.0], [253.11659, 0.1670269056972615]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O", "inchikey": "PDMFRPIFZAKMLH-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(C3=C(O2)C=CC(Cl)=C3Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,7,9-Tetrachlorodibenzofuran", "retention_time": null, "retention_index": 2336.9, "precursor_mz": 303.90103, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "302.893754", "peak_comments": {"170.99954": "Theoretical m/z 171.000153, Mass diff 0 (0 ppm), Formula C11H4Cl", "240.93722": "Theoretical m/z 240.937858, Mass diff 0 (0 ppm), Formula C11H4Cl3", "303.90103": "Theoretical m/z 303.901093, Mass diff 0 (0.21 ppm), SMILES ClC=1C=C(Cl)C2=C(OC3=CC=C(Cl)C(Cl)=C32)C1, Annotation [C12H4Cl4O]+, Rule of HR False"}, "num_peaks": "8", "peaks_json": [[170.99954, 0.19919000508114892], [240.93722, 0.29709477837223897], [242.93437, 0.2828107720357474], [303.90103, 0.7789640433989897], [304.90427, 0.10288131033864363], [305.8981, 1.0], [306.90143, 0.12576441402397107], [307.89508, 0.46875093403473117]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "PYZHTHZEHQHHEN-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2425.2, "precursor_mz": 391.80484, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797564", "peak_comments": {"356.83582": "Theoretical m/z 356.836048, Mass diff 0 (0.64 ppm), SMILES *C1=CC(=C(Cl)C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80484": "Theoretical m/z 391.804902, Mass diff 0 (0.16 ppm), SMILES ClC1=CC(Cl)=C(C=C1Cl)C=2C(Cl)=C(Cl)C=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "21", "peaks_json": [[125.96446, 0.11282658898725292], [126.96298, 0.1199426027777634], [160.93324, 0.13390558087955035], [161.93175, 0.23494918241727158], [162.93025, 0.12158276979540167], [251.92938, 0.35280837640712015], [253.92644, 0.3996574793168213], [255.92352, 0.1306959585663802], [321.86697, 0.491777606459947], [323.86395, 1.0], [325.86102, 0.6214128891947315], [327.85797, 0.19367768217322992], [356.83582, 0.224406237118825], [358.83295, 0.47524141154394733], [360.82993, 0.37889927718822597], [362.827, 0.10215084362533826], [391.80484, 0.3062645411757807], [393.80176, 0.7375525810640907], [395.7988, 0.7633709830136646], [397.79581, 0.39858128139988513], [399.79297, 0.12039964195723148]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "IHIDFKLAWYPTKB-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,6-Trichlorobiphenyl", "retention_time": null, "retention_index": 1796.7, "precursor_mz": 255.96082, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "254.95354400000002", "peak_comments": {"151.05412": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "220.99202": "Theoretical m/z 220.991932, Mass diff 0 (0.4 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=CC(Cl)=CC2, Annotation [C12H8Cl2-H]+, Rule of HR True", "255.96082": "Theoretical m/z 255.960786, Mass diff 0 (0.13 ppm), SMILES ClC=1C=CC(=CC1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[150.04637, 0.22973341862993868], [151.05412, 0.1124176398547218], [186.02303, 0.7829112525582804], [187.02635, 0.10474341635793466], [188.02004, 0.25713584178008586], [220.99202, 0.10210375606350011], [255.96082, 1.0], [256.9642, 0.14152387093300553], [257.95782, 0.9481686568268648], [258.96121, 0.12526467156016707], [259.9549, 0.30203451651377566]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl8", "inchikey": "HHXNVASVVVNNDG-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1Cl)C2=C(C(=C(C(=C2Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,3',4,5',6,6'-Octachlorobiphenyl", "retention_time": null, "retention_index": 2473.0, "precursor_mz": 425.76611, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "424.75883400000004", "peak_comments": {"425.76611": "Theoretical m/z 425.765931, Mass diff 0 (0.42 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C(Cl)=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H2Cl8]+, Rule of HR False"}, "num_peaks": "32", "peaks_json": [[143.94353, 0.19917683692724733], [155.08545, 0.17406773422757627], [165.06982, 0.11842331263254445], [167.08545, 0.10563069247352032], [169.10109, 0.4058375056230976], [177.91374, 0.15695306977314818], [179.9108, 0.2274249426005877], [181.10103, 0.10125548434588039], [183.11674, 0.29783547254467807], [190.1676, 0.4896651847005007], [197.13242, 0.11088573281376884], [199.14803, 0.18079266689645906], [214.87974, 0.10051352756632334], [225.16374, 0.2224999853945516], [226.16644, 0.15015978360567625], [281.22656, 0.11646851941648312], [285.89044, 0.19120109365597743], [287.88751, 0.2607399704385724], [289.88458, 0.12792737002611454], [309.2576, 0.2491695342030391], [337.289, 0.11788583213081807], [355.82809, 0.28559376989992347], [357.82507, 0.5160099083362057], [359.82217, 0.3801103003464412], [361.81924, 0.10720983355630985], [365.3201, 0.16967091003627993], [425.76611, 0.10762696516308444], [427.76276, 0.8192248596416407], [428.76608, 0.11426543357734169], [429.75974, 1.0], [431.75684, 0.6385268360509204], [433.7536, 0.14203798585024158]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10Cl12", "inchikey": "GVYLCNUFSHDAAW-UHFFFAOYSA-N", "smiles": "C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Mirex", "retention_time": null, "retention_index": 2586.7, "precursor_mz": 512.64551, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "511.63823399999995", "num_peaks": "10", "peaks_json": [[234.84367, 0.43369352460900384], [236.84068, 0.6650499295086983], [238.83771, 0.44043433768188295], [240.83473, 0.13064329351758183], [269.81265, 0.5226724328502642], [271.80963, 1.0], [273.80661, 0.7510671782837015], [275.80356, 0.33307352323284967], [331.80939, 0.1291652453726816], [333.80643, 0.10356789930065016]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-CDRYSYESSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "beta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1775.6, "precursor_mz": 271.0274, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "270.020124", "peak_comments": {"82.94498": "Theoretical m/z 82.94553, Mass diff 0 (0 ppm), Formula CHCl2", "84.98396": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "86.99962": "Theoretical m/z 87.000153, Mass diff 0 (0 ppm), Formula C4H4Cl", "108.96066": "Theoretical m/z 108.960634, Mass diff 0 (0.24 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "146.9762": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93718": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91392": "Theoretical m/z 216.913995, Mass diff 0 (0.35 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "15", "peaks_json": [[82.94498, 0.12358550079761353], [84.98396, 0.16178388108625344], [86.99962, 0.10403278897407038], [108.96066, 0.32232231081818785], [110.95768, 0.2529851482736695], [145.96838, 0.1612639644827754], [146.9762, 0.10685685304298619], [147.96541, 0.10292187634679262], [172.96669, 0.1162758131348273], [180.93718, 1.0], [182.93419, 0.970081435279627], [184.93121, 0.31443599291954033], [216.91392, 0.3749595571839558], [218.91092, 0.48447220719713485], [220.90796, 0.24157583949292516]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-SHFUYGGZSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "alpha-1,2,3,4,5,6-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1732.4, "precursor_mz": 281.05096, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043684", "peak_comments": {"84.98394": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96063": "Theoretical m/z 108.960634, Mass diff 0 (0.03 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "180.93713": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[84.98394, 0.11674729921669122], [108.96063, 0.16541309679560318], [110.95766, 0.14710256941891034], [145.96834, 0.14364803519859948], [147.96538, 0.10023135935718985], [172.96664, 0.10793759803436878], [180.93713, 1.0], [182.93413, 0.9569332500243296], [184.93117, 0.30277119313032647], [216.91385, 0.2545604316360098], [218.91086, 0.3215038755594743], [220.9079, 0.16083102367457688]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GNIYUCBRSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Lindane", "retention_time": null, "retention_index": 1798.0, "precursor_mz": 281.05078, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043504", "peak_comments": {"84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "146.97615": "Theoretical m/z 146.976831, Mass diff 0 (0 ppm), Formula C6H5Cl2", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91383": "Theoretical m/z 216.913995, Mass diff 0 (0.76 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "13", "peaks_json": [[84.98393, 0.12743808552662747], [108.96062, 0.204934009242788], [110.95764, 0.1805441408131234], [145.96832, 0.1555417745473629], [146.97615, 0.10705343847465693], [147.96536, 0.10372616589365341], [172.96664, 0.10761468791065139], [180.93712, 1.0], [182.93411, 0.9626849076540578], [184.93114, 0.3142059273939285], [216.91383, 0.2599034801934369], [218.91086, 0.340640567260198], [220.9079, 0.16171462447585847]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-GPIVLXJGSA-N", "smiles": "Cl[C@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "delta-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1842.6, "precursor_mz": 281.05093, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043654", "peak_comments": {"84.98393": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96062": "Theoretical m/z 108.960634, Mass diff 0 (0.12 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "180.93712": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.91385": "Theoretical m/z 216.913995, Mass diff 0 (0.67 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "11", "peaks_json": [[84.98393, 0.13729176478711852], [108.96062, 0.21056893250811184], [110.95763, 0.1600108917772944], [145.96832, 0.14426211140229678], [147.96533, 0.10273773160498025], [180.93712, 1.0], [182.93413, 0.9922244956853058], [184.93115, 0.3100645363861578], [216.91385, 0.308632580354543], [218.91084, 0.3884841603462439], [220.9079, 0.1853256752152787]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6H6Cl6", "inchikey": "JLYXXMFPNIAWKQ-DCLYFUHFSA-N", "smiles": "Cl[C@H]1[C@@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@@H]1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "epsilon-Hexachlorocyclohexane", "retention_time": null, "retention_index": 1865.9, "precursor_mz": 281.05087, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.043594", "peak_comments": {"84.98395": "Theoretical m/z 84.984503, Mass diff 0 (0 ppm), Formula C4H2Cl", "108.96065": "Theoretical m/z 108.960634, Mass diff 0 (0.15 ppm), SMILES *C(*)C(Cl)C(*)Cl, Annotation [C3H6Cl2-3H]+, Rule of HR True", "180.93716": "Theoretical m/z 180.937858, Mass diff 0 (0 ppm), Formula C6H4Cl3", "216.9139": "Theoretical m/z 216.913995, Mass diff 0 (0.44 ppm), SMILES *C1C(*)C(Cl)C(Cl)C(Cl)C1Cl, Annotation [C6H8Cl4-3H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[84.98395, 0.11514677109813332], [108.96065, 0.15902631880748616], [110.95767, 0.13881215139284905], [145.96837, 0.17433819772737866], [147.96539, 0.1158377700799888], [172.96669, 0.12468671727985782], [180.93716, 1.0], [182.93417, 0.9604029329413964], [184.9312, 0.3096467440121301], [216.9139, 0.19383878522112022], [218.91093, 0.24660810379845877], [220.90796, 0.1192696278694617]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6HCl5", "inchikey": "CEOCDNVZRAIOQZ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pentachlorobenzene", "retention_time": null, "retention_index": 1554.6, "precursor_mz": 247.85138, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "246.84410400000002", "peak_comments": {"247.85138": "Theoretical m/z 247.851548, Mass diff 0 (0.68 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5]+, Rule of HR False"}, "num_peaks": "7", "peaks_json": [[107.97605, 0.12669927202096], [214.87953, 0.12106185804651452], [242.88576, 0.10591030358100334], [247.85138, 0.624426461427925], [249.84834, 1.0], [251.84531, 0.6362565602567671], [253.84238, 0.2065958379626832]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C6Cl6", "inchikey": "CKAPSXZOOQJIBF-UHFFFAOYSA-N", "smiles": "ClC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Hexachlorobenzene", "retention_time": null, "retention_index": 1744.5, "precursor_mz": 281.81253, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "280.805254", "peak_comments": {"176.90585": "Theoretical m/z 176.906558, Mass diff 0 (0 ppm), Formula C6Cl3", "246.84361": "Theoretical m/z 246.843723, Mass diff 0 (0.46 ppm), SMILES *C=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6HCl5-H]+, Rule of HR True", "281.81253": "Theoretical m/z 281.812562, Mass diff 0 (0.11 ppm), SMILES ClC=1C(Cl)=C(Cl)C(Cl)=C(Cl)C1Cl, Annotation [C6Cl6]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[141.9371, 0.2369626242602266], [143.93411, 0.14496105624974515], [176.90585, 0.10266443391796096], [178.90289, 0.10278381055486786], [211.87474, 0.1600980795817937], [213.87176, 0.19777157033881917], [246.84361, 0.17558165690825692], [248.84064, 0.2867803035784051], [250.83769, 0.1798511968576649], [281.81253, 0.5143492690729664], [283.80948, 1.0], [285.80646, 0.7967881436308124], [287.8035, 0.34329247999536966]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H8Cl4", "inchikey": "ZDYJWDIWLRZXDB-UHFFFAOYSA-N", "smiles": "ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyldichloroethylene", "retention_time": null, "retention_index": 2107.7, "precursor_mz": 315.93729, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "314.930014", "peak_comments": {"176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "315.93729": "Theoretical m/z 315.93747, Mass diff 0 (0.57 ppm), SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C14H8Cl4]+, Rule of HR False"}, "num_peaks": "8", "peaks_json": [[176.0619, 0.256180944368024], [210.02303, 0.11865352352312271], [245.99974, 1.0], [247.00301, 0.15529878980233494], [247.99667, 0.6509146315878063], [249.99373, 0.10951290221335282], [315.93729, 0.1631848677457494], [317.9343, 0.2064044831477943]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H10Cl4", "inchikey": "JWBOIMRXGHLCPP-UHFFFAOYSA-N", "smiles": "ClC(Cl)C(C1=CC=C(Cl)C=C1)C1=C(Cl)C=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyldichloroethane", "retention_time": null, "retention_index": 2185.6, "precursor_mz": 301.05832, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "300.051044", "peak_comments": {"165.06973": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.0619": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03073": "Theoretical m/z 199.030908, Mass diff 0 (0.89 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "201.02777": "Theoretical m/z 201.023781, Mass diff -0.005 (0 ppm), Formula C10H11Cl2", "235.00748": "Theoretical m/z 235.007587, Mass diff 0 (0.46 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[165.06973, 0.584350598804732], [176.0619, 0.1298604133102326], [199.03073, 0.2838833840803587], [200.0386, 0.19955104110719868], [201.02777, 0.12001706628696929], [212.03862, 0.12325646716197533], [235.00748, 1.0], [236.01079, 0.11034039904287411], [237.00444, 0.6310846305365071]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H9Cl5", "inchikey": "CVUGPAFCQJIYDT-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1)C(C1=CC=CC=C1Cl)C(Cl)(Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4'-Dichlorodiphenyltrichloroethane", "retention_time": null, "retention_index": 2336.2, "precursor_mz": 321.92813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "320.920854", "peak_comments": {"165.06979": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "176.06195": "Theoretical m/z 176.0626, Mass diff 0 (0 ppm), Formula C14H8", "199.03081": "Theoretical m/z 199.030908, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C(*)C=2C=CC=CC2Cl, Annotation [C13H11Cl-3H]+, Rule of HR True", "235.00755": "Theoretical m/z 235.007587, Mass diff 0 (0.16 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True"}, "num_peaks": "11", "peaks_json": [[165.06979, 0.5551509838832829], [176.06195, 0.14979188815851882], [199.03081, 0.17841016698884507], [200.03867, 0.15635927820898882], [212.0387, 0.18236225921782026], [235.00755, 1.0], [236.01086, 0.13846487141545197], [237.00452, 0.6377077382407667], [239.00159, 0.1082383923418258], [245.9997, 0.16072943195798148], [247.99672, 0.10828610184921679]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl4O2", "inchikey": "QIKHBBZEUNSCAF-UHFFFAOYSA-N", "smiles": "ClC1=CC2=C(OC3=C(Cl)C(Cl)=CC=C3O2)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,7,9-Tetrachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2339.3, "precursor_mz": 319.89587, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "318.888594", "peak_comments": {"256.93222": "Theoretical m/z 256.932773, Mass diff 0 (0 ppm), Formula C11H4Cl3O", "260.9263": "Theoretical m/z 260.927687, Mass diff 0.001 (0 ppm), Formula C10H4Cl3O2", "284.92712": "Theoretical m/z 284.927143, Mass diff 0 (0.08 ppm), SMILES *C=1C(Cl)=CC=C2OC=3C=C(Cl)C=C(Cl)C3OC12, Annotation [C12H5Cl3O2-H]+, Rule of HR True", "319.89587": "Theoretical m/z 319.895997, Mass diff 0 (0.4 ppm), SMILES ClC=1C=C(Cl)C=2OC3=C(Cl)C(Cl)=CC=C3OC2C1, Annotation [C12H4Cl4O2]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[121.0647, 0.11712516374895796], [193.96837, 0.2691090071851058], [195.96542, 0.19488607042197612], [256.93222, 0.26022686673812073], [258.92932, 0.2220386249057203], [260.9263, 0.15915902504862847], [284.92712, 0.11099202095986661], [286.92426, 0.10528561787940137], [319.89587, 0.34044400778055656], [321.89291, 1.0], [323.88989, 0.38846711126989797]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H7Cl3", "inchikey": "BZTYNSQSZHARAZ-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=C(C=C(C=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,4,4'-Trichlorobiphenyl", "retention_time": null, "retention_index": 1905.2, "precursor_mz": 255.96072, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "254.95344400000002", "peak_comments": {"151.05411": "Theoretical m/z 151.054775, Mass diff 0 (0 ppm), Formula C12H7", "255.96072": "Theoretical m/z 255.960786, Mass diff 0 (0.26 ppm), SMILES ClC=1C=CC(=CC1)C2=CC=C(Cl)C=C2Cl, Annotation [C12H7Cl3]+, Rule of HR False"}, "num_peaks": "9", "peaks_json": [[150.04633, 0.19675424064870714], [151.05411, 0.10741867997880139], [186.02295, 0.6615747380748548], [188.01996, 0.21788215870051034], [255.96072, 1.0], [256.96405, 0.12984992347004956], [257.9577, 0.9656694610290221], [258.96109, 0.11713529679908387], [259.95474, 0.3100617428074818]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "LAHWLEDBADHJGA-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=CC(=C(C=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2135.0, "precursor_mz": 323.88284, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875564", "peak_comments": {"288.91412": "Theoretical m/z 288.91399, Mass diff 0 (0.45 ppm), SMILES *C1=CC(Cl)=C(C=C1Cl)C2=CC(Cl)=CC=C2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88284": "Theoretical m/z 323.882844, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[126.97234, 0.1139760053801036], [127.97086, 0.1285862154467484], [184.00738, 0.2651781445777974], [253.94518, 0.8670228279793929], [255.94218, 0.825204831033351], [257.93924, 0.26642082185720606], [288.91412, 0.2570604940561985], [290.91113, 0.35259211821957104], [292.9082, 0.15617864584076604], [323.88284, 0.5617695117948425], [325.87982, 1.0], [326.88315, 0.10120138105975197], [327.8768, 0.6270619122201133], [329.87387, 0.20061377955846046]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SXZSFWHOSHAKMN-UHFFFAOYSA-N", "smiles": "C1=CC(=CC=C1C2=CC(=C(C(=C2Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2262.5, "precursor_mz": 323.88257, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875294", "peak_comments": {"323.88257": "Theoretical m/z 323.882844, Mass diff 0 (0.85 ppm), SMILES ClC=1C=CC(=CC1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "9", "peaks_json": [[184.00722, 0.1787996380990768], [253.94498, 0.47230986265774205], [255.94197, 0.4243421250101838], [257.93903, 0.1311869406937006], [323.88257, 0.6252434469776557], [325.87955, 1.0], [326.88287, 0.12558926817973268], [327.87649, 0.5884716975468778], [329.87357, 0.1991025371655954]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "RPUMZMSNLZHIGZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1C2=CC(=C(C=C2Cl)Cl)Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,4',5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.3, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83644400000003", "peak_comments": {"322.87479": "Theoretical m/z 322.875019, Mass diff 0 (0.71 ppm), SMILES *C=1C=C(Cl)C(=CC1Cl)C=2C=CC(Cl)=C(Cl)C2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=C(Cl)C1Cl)C2=CC(Cl)=C(Cl)C=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "17", "peaks_json": [[143.95274, 0.14435782636369077], [144.95125, 0.1882991243292841], [217.96837, 0.31862367315063145], [219.96539, 0.2029870242125643], [287.9061, 0.6930703722038771], [289.90311, 0.8783236590668821], [290.90637, 0.11433919108504711], [291.90015, 0.3660049117831417], [322.87479, 0.14695576433353946], [324.87183, 0.23626033538665936], [326.86887, 0.14854607954961016], [357.84372, 0.5304308720621329], [359.84067, 1.0], [360.84402, 0.12931632161480763], [361.83768, 0.7826022174954016], [362.8411, 0.10219905959239332], [363.83466, 0.329890068176227]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "MVWHGTYKUMDIHL-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',4,4',5,5'-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2293.5, "precursor_mz": 367.8283, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "366.821024", "peak_comments": {"108.98398": "Theoretical m/z 108.984503, Mass diff 0 (0 ppm), Formula C6H2Cl", "322.87488": "Theoretical m/z 322.875019, Mass diff 0 (0.43 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H5Cl5-H]+, Rule of HR True", "357.84375": "Theoretical m/z 357.843873, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=CC2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "20", "peaks_json": [[108.98398, 0.11944395091132891], [143.95279, 0.170697498347331], [144.95128, 0.20731272018913255], [145.9498, 0.1502604254202101], [217.96841, 0.365750055622516], [219.96542, 0.22967257145692577], [287.90616, 0.7727412056400431], [288.90942, 0.10509454227071119], [289.90314, 0.9974253577848313], [290.90637, 0.12727472080698266], [291.90021, 0.4722331599831612], [293.89728, 0.10716337973611718], [322.87488, 0.22668296126271914], [324.87186, 0.3732330847527079], [326.8689, 0.23192468311172362], [357.84375, 0.5179800783357102], [359.84073, 1.0], [360.84415, 0.1242162827512577], [361.83774, 0.771675974434451], [363.83472, 0.3284025373471181]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "WBHQEUPUMONIKF-UHFFFAOYSA-N", "smiles": "C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C(=C2Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4,4',5,5'-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.8, "precursor_mz": 391.80481, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797534", "peak_comments": {"356.83578": "Theoretical m/z 356.836048, Mass diff 0 (0.75 ppm), SMILES *C=1C=C(C(Cl)=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H4Cl6-H]+, Rule of HR True", "391.80481": "Theoretical m/z 391.804902, Mass diff 0 (0.23 ppm), SMILES ClC=1C=C(Cl)C(=CC1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2Cl, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "23", "peaks_json": [[125.96443, 0.10519364740534816], [126.96295, 0.1039246591209955], [160.93321, 0.14225803382314006], [161.93175, 0.23561916699761715], [162.93027, 0.11483723441223193], [251.92937, 0.3757637716772571], [253.92639, 0.3709422367288854], [255.92346, 0.10128636318506751], [321.86694, 0.6255620987225311], [323.86392, 1.0], [324.8671, 0.12798475972994441], [325.86096, 0.5885220164813344], [327.85797, 0.1862573843328038], [356.83578, 0.16020175569234843], [358.83282, 0.267397136450887], [360.82986, 0.2275734503243315], [391.80481, 0.4156872600608949], [393.80167, 0.8739450953137411], [394.80502, 0.12031911900979614], [395.79871, 0.784703261517077], [396.80212, 0.11182765339555202], [397.79572, 0.4226051595181361], [399.79269, 0.11401968328038126]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HCWZEPKLWVAEOV-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C=C1Cl)C2=C(C=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',5,5'-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1967.4, "precursor_mz": 289.92169, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914414", "peak_comments": {"254.95282": "Theoretical m/z 254.952961, Mass diff 0 (0.55 ppm), SMILES *C1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92169": "Theoretical m/z 289.921815, Mass diff 0 (0.43 ppm), SMILES ClC1=CC=C(Cl)C(=C1)C=2C=C(Cl)C=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[109.99176, 0.11956254866316096], [150.04626, 0.23743404372439317], [184.00725, 0.11146855820268203], [219.98395, 1.0], [220.98724, 0.1299549538186953], [221.98093, 0.6463700995601327], [223.97798, 0.10699687266493904], [254.95282, 0.4269302843638292], [256.94983, 0.41247469795907615], [258.94696, 0.12808340158087655], [289.92169, 0.6797940185442729], [291.91867, 0.872578333324925], [292.92203, 0.11318539732402363], [293.91571, 0.41955968983383474]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "CKUBKYSLNCKBOI-UHFFFAOYSA-N", "smiles": "C1=CC(=CC(=C1)Cl)C2=C(C=C(C=C2Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1958.0, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914444", "peak_comments": {"289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C=C(Cl)C=C2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "10", "peaks_json": [[149.02322, 0.186950241809456], [150.04628, 0.17970502020472892], [219.98398, 0.6878177968060808], [220.98724, 0.10715940930064821], [221.98097, 0.4227938932709468], [289.92172, 0.8007852565584458], [290.92511, 0.11325929556235725], [291.9187, 1.0], [292.92203, 0.14498303172651028], [293.91571, 0.4723283060392258]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H6Cl4", "inchikey": "HDULUCZRGGWTMZ-UHFFFAOYSA-N", "smiles": "C1=CC(=C(C(=C1)Cl)C2=CC(=CC(=C2)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',5',6-Tetrachlorobiphenyl", "retention_time": null, "retention_index": 1964.7, "precursor_mz": 289.92172, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "288.914444", "peak_comments": {"254.9529": "Theoretical m/z 254.952961, Mass diff 0 (0.24 ppm), SMILES *C1=CC=CC(Cl)=C1C=2C=C(Cl)C=C(Cl)C2, Annotation [C12H7Cl3-H]+, Rule of HR True", "289.92172": "Theoretical m/z 289.921815, Mass diff 0 (0.33 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C(Cl)=CC=CC2Cl, Annotation [C12H6Cl4]+, Rule of HR False"}, "num_peaks": "10", "peaks_json": [[150.04626, 0.18666041219279686], [219.98396, 0.7420163556850798], [220.98727, 0.10269741878905546], [221.98094, 0.48662445791189646], [254.9529, 0.1141148796956125], [256.94998, 0.11130339958627042], [289.92172, 0.7911178382696651], [291.9187, 1.0], [292.92203, 0.13254535673106965], [293.91568, 0.4014158193858514]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "SUOAMBOBSWRMNQ-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C=C1)C1=C(Cl)C(Cl)=CC(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,2',3,4',5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2134.2, "precursor_mz": 323.88272, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875444", "peak_comments": {"108.98399": "Theoretical m/z 108.983957, Mass diff 0 (0.31 ppm), SMILES *C1=CC=C(*)C(Cl)=C1, Annotation [C6H5Cl-3H]+, Rule of HR True", "288.914": "Theoretical m/z 288.91399, Mass diff 0 (0.04 ppm), SMILES *C1=C(Cl)C=C(Cl)C=C1C=2C=CC(Cl)=CC2Cl, Annotation [C12H6Cl4-H]+, Rule of HR True", "323.88272": "Theoretical m/z 323.882844, Mass diff 0 (0.38 ppm), SMILES ClC=1C=CC(=C(Cl)C1)C2=CC(Cl)=CC(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "19", "peaks_json": [[108.98399, 0.10010905345871565], [126.97229, 0.144272806202161], [127.9708, 0.14053400754928005], [184.00729, 0.3294525483551339], [186.00435, 0.10871169991761895], [217.96838, 0.10513255513723739], [253.94508, 1.0], [254.94836, 0.13549704571376575], [255.94206, 0.9678750919777395], [256.9454, 0.12237433538074367], [257.93912, 0.3051480788358078], [288.914, 0.4082757165290239], [290.91101, 0.5182461418930295], [292.90805, 0.24761612065216854], [323.88272, 0.611410470123654], [325.87967, 0.971118588277785], [326.883, 0.12489663961157653], [327.87665, 0.6057319947617469], [329.87372, 0.19973815019105043]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "BQENMISTWGTJIJ-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4,5-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2258.7, "precursor_mz": 323.88266, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.875384", "peak_comments": {"323.88266": "Theoretical m/z 323.882844, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=C(C1)C2=CC(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "8", "peaks_json": [[184.00726, 0.2184289123482352], [253.94501, 0.5555143003416603], [255.94203, 0.5326602426570348], [257.93909, 0.16377894634762327], [323.88266, 0.6293139761323833], [325.87961, 1.0], [327.87656, 0.6337241179947721], [329.87363, 0.20111698346967805]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H5Cl5", "inchikey": "MXVAYAXIPRGORY-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "3,3',4,5,5'-Pentachlorobiphenyl", "retention_time": null, "retention_index": 2316.2, "precursor_mz": 323.88278, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "322.87550400000003", "peak_comments": {"323.88278": "Theoretical m/z 323.882844, Mass diff 0 (0.2 ppm), SMILES ClC=1C=C(Cl)C=C(C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H5Cl5]+, Rule of HR False"}, "num_peaks": "9", "peaks_json": [[184.00734, 0.17586729353059583], [253.9451, 0.46088696200599566], [255.94211, 0.44144316841605397], [257.93915, 0.13953787833547612], [323.88278, 0.627164070596918], [325.87973, 1.0], [326.88306, 0.127401931547596], [327.87665, 0.6277911537364534], [329.87369, 0.20088246943049248]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "PITHIPNORFGJPI-UHFFFAOYSA-N", "smiles": "ClC1=CC(Cl)=C(C(Cl)=C1)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3',4,4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2305.4, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83653400000003", "peak_comments": {"357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC(Cl)=C(C(Cl)=C1)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[143.95281, 0.12186479809128566], [144.95129, 0.15084134008401126], [145.94981, 0.11475556872011321], [217.96841, 0.2681144200349916], [219.96544, 0.16696852719929164], [287.90616, 0.5579816661635268], [289.90314, 0.7099100408384966], [291.90018, 0.3437775651435183], [357.84381, 0.523764169746294], [359.84076, 1.0], [360.84412, 0.1268884227519468], [361.83771, 0.785287662262603], [363.83475, 0.3267529677769785]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "JHJMZCXLJXRCHK-UHFFFAOYSA-N", "smiles": "ClC1=CC=CC(=C1)C1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4,5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2357.8, "precursor_mz": 357.84369, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.836414", "peak_comments": {"357.84369": "Theoretical m/z 357.843873, Mass diff 0 (0.51 ppm), SMILES ClC=1C=CC=C(C1)C2=C(Cl)C(Cl)=C(Cl)C(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "15", "peaks_json": [[143.95274, 0.15132014320375844], [144.95126, 0.12949638913900952], [217.96834, 0.35604153693235996], [219.96535, 0.22503870916652924], [287.90607, 0.6502192352411409], [288.90939, 0.1014972467115987], [289.90305, 0.8121455160810562], [290.9064, 0.11906080693812211], [291.90012, 0.3805620953764327], [357.84369, 0.5513754220069388], [359.84064, 1.0], [360.84399, 0.14428620619443422], [361.83758, 0.783697090151979], [362.841, 0.10949574069734469], [363.8346, 0.31273539429709135]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "HAZQOLYHFUUJJN-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(Cl)C(=C1Cl)C1=CC(Cl)=C(Cl)C(Cl)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5',6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2356.1, "precursor_mz": 357.84381, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83653400000003", "peak_comments": {"357.84381": "Theoretical m/z 357.843873, Mass diff 0 (0.18 ppm), SMILES ClC1=CC=C(Cl)C(=C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[143.95281, 0.11765425970710866], [144.95131, 0.15066335395025868], [145.9498, 0.10964891075316306], [217.9684, 0.2721105823389672], [219.96542, 0.17258976047659536], [287.90616, 0.548282176898278], [289.90314, 0.7180832290813438], [291.90018, 0.3425441019963851], [357.84381, 0.5181126563536642], [359.84076, 1.0], [360.84412, 0.12112084102657891], [361.83771, 0.7953391578255142], [362.8411, 0.10102257339307637], [363.83472, 0.3337230947178776]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H4Cl6", "inchikey": "ZAGRQXMWMRUYRB-UHFFFAOYSA-N", "smiles": "ClC1=CC=C(C=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5,6-Hexachlorobiphenyl", "retention_time": null, "retention_index": 2360.8, "precursor_mz": 357.84372, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "356.83644400000003", "peak_comments": {"357.84372": "Theoretical m/z 357.843873, Mass diff 0 (0.43 ppm), SMILES ClC=1C=CC(=CC1Cl)C2=C(Cl)C(Cl)=CC(Cl)=C2Cl, Annotation [C12H4Cl6]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[143.95276, 0.10194138585975374], [144.95126, 0.11834447359393176], [217.96837, 0.2343739216884521], [219.96538, 0.18259496392875968], [287.9061, 0.5451058033039716], [289.90308, 0.6357453589470978], [291.90015, 0.27893575588576824], [357.84372, 0.4677077884474014], [359.8407, 1.0], [361.83765, 0.7728497029986188], [363.83469, 0.3310555226054107]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H3Cl7", "inchikey": "SSTJUBQGYXNFFP-UHFFFAOYSA-N", "smiles": "ClC1=CC(=CC(Cl)=C1Cl)C1=C(Cl)C(Cl)=CC(Cl)=C1Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "2,3,3',4',5,5',6-Heptachlorobiphenyl", "retention_time": null, "retention_index": 2504.6, "precursor_mz": 391.8049, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "390.797624", "peak_comments": {"391.8049": "Theoretical m/z 391.804902, Mass diff 0 (0 ppm), SMILES ClC=1C=C(Cl)C(Cl)=C(C1Cl)C=2C=C(Cl)C(Cl)=C(Cl)C2, Annotation [C12H3Cl7]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[160.93323, 0.11466256087968972], [161.93172, 0.1511312870266689], [162.93024, 0.11911991420769333], [251.92937, 0.3115512336518687], [253.92639, 0.30397417964981344], [321.86694, 0.4805559537785768], [323.86392, 0.8262286041228353], [325.86093, 0.5315069749300312], [327.858, 0.16546971051123657], [391.8049, 0.3772814681212785], [393.8017, 1.0], [395.79868, 0.9570116096002315], [397.79565, 0.5034961290569777], [399.79269, 0.15857337571287303]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Prallethrin", "retention_time": null, "retention_index": 2097.0, "precursor_mz": 286.00912, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "285.001844", "peak_comments": {"77.03854": "Theoretical m/z 77.038575, Mass diff 0 (0.46 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "79.05421": "Theoretical m/z 79.054226, Mass diff 0 (0.2 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06987": "Theoretical m/z 81.069878, Mass diff 0 (-0.09 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069873, Mass diff 0 (0.07 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085524, Mass diff 0 (0.04 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054229, Mass diff 0 (0.18 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "105.06987": "Theoretical m/z 105.069879, Mass diff 0 (0.08 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[77.03854, 0.2490465293668955], [79.05421, 0.4322654462242563], [81.06987, 0.8927383676582761], [91.05422, 0.17621662852784134], [93.06988, 0.1086651411136537], [95.08552, 0.21961098398169338], [103.05421, 0.19533943554538521], [105.06987, 0.26085430968726164], [123.11674, 1.0], [124.12013, 0.10585812356979404]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H24O3", "inchikey": "SMKRKQBMYOFFMU-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC#C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Prallethrin", "retention_time": null, "retention_index": 2102.2, "precursor_mz": 299.06155, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "298.054274", "peak_comments": {"77.03857": "Theoretical m/z 77.038575, Mass diff 0 (0.07 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-3H]+, Rule of HR True", "79.05423": "Theoretical m/z 79.054226, Mass diff 0 (0.06 ppm), SMILES *C(=C(*)CC#C)C, Annotation [C6H8-H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054223, Mass diff 0 (0.29 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10-3H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085524, Mass diff 0 (0.17 ppm), SMILES *C(=C(C)C(*)*)CC#C, Annotation [C7H10+H]+, Rule of HR True", "103.05423": "Theoretical m/z 103.054229, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-5H]+, Rule of HR True", "105.0699": "Theoretical m/z 105.069879, Mass diff 0 (0.2 ppm), SMILES *C(=C(C)C(*)C*)CC#C, Annotation [C8H12-3H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[77.03857, 0.25578856152512996], [79.05423, 0.49189774696707106], [81.06989, 0.8716031195840555], [91.05425, 0.18207105719237435], [95.08554, 0.2644887348353553], [103.05423, 0.19050259965337954], [105.0699, 0.22903812824956674], [123.11678, 1.0], [124.12021, 0.12684575389948008]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-WOJBJXKFSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Resmethrin", "retention_time": null, "retention_index": 2394.5, "precursor_mz": 338.18805, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.180774", "peak_comments": {"71.08552": "Theoretical m/z 71.085524, Mass diff 0 (0.05 ppm), SMILES *C(*)C=C(C)C, Annotation [C5H10+H]+, Rule of HR True", "79.05422": "Theoretical m/z 79.054228, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06989": "Theoretical m/z 81.069878, Mass diff 0 (0.15 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.0855": "Theoretical m/z 83.085529, Mass diff 0 (0.35 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12-H]+, Rule of HR True", "85.10119": "Theoretical m/z 85.101179, Mass diff 0 (0.13 ppm), SMILES *C(*)C(*)C=C(C)C, Annotation [C6H12+H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.08553": "Theoretical m/z 95.085527, Mass diff 0 (0.03 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05422": "Theoretical m/z 115.054223, Mass diff 0 (0.03 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "123.11678": "Theoretical m/z 123.116825, Mass diff 0 (0.36 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.062054, Mass diff 0 (0.19 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "129.06982": "Theoretical m/z 129.069879, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-3H]+, Rule of HR True", "141.06978": "Theoretical m/z 141.069879, Mass diff 0 (0.7 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08548": "Theoretical m/z 143.085529, Mass diff 0 (0.34 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "171.08034": "Theoretical m/z 171.080448, Mass diff 0 (0.63 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"}, "num_peaks": "15", "peaks_json": [[71.08552, 0.11941837275072957], [79.05422, 0.13118162048878323], [81.06989, 0.5417009385809738], [83.0855, 0.13361539588286328], [85.10119, 0.1362745208504693], [91.05424, 0.20537233383285822], [95.08553, 0.15193631621052156], [115.05422, 0.270211039875607], [123.11678, 0.47303128978828407], [128.06203, 1.0], [129.06982, 0.1748938040134759], [141.06978, 0.21640882919629076], [143.08548, 0.7566393618100078], [171.08034, 0.22246509898480016], [172.08814, 0.12959853973476354]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H26O3", "inchikey": "VEMKTZHHVJILDY-VQTJNVASSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Resmethrin", "retention_time": null, "retention_index": 2407.6, "precursor_mz": 326.96612, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "325.958844", "peak_comments": {"79.05426": "Theoretical m/z 79.054228, Mass diff 0 (0.41 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054226, Mass diff 0 (0.6 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "95.08557": "Theoretical m/z 95.085527, Mass diff 0 (0.45 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054223, Mass diff 0 (0.32 ppm), SMILES *C=C(*)CC=1C=CC=CC1, Annotation [C9H10-3H]+, Rule of HR True", "123.11682": "Theoretical m/z 123.116825, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "128.06206": "Theoretical m/z 128.062054, Mass diff 0 (0.05 ppm), SMILES *C(=CC(*)(*)*)CC=1C=CC=CC1, Annotation [C10H12-4H]+, Rule of HR False", "141.06987": "Theoretical m/z 141.069879, Mass diff 0 (0.06 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-3H]+, Rule of HR True", "143.08553": "Theoretical m/z 143.085529, Mass diff 0 (0.01 ppm), SMILES *C=C(*)C=C(*)CC=1C=CC=CC1, Annotation [C11H12-H]+, Rule of HR True", "171.08035": "Theoretical m/z 171.080448, Mass diff 0 (0.57 ppm), SMILES *CC1=COC(=C1)CC=2C=CC=CC2, Annotation [C12H12O-H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[79.05426, 0.14477662959164891], [81.06992, 0.5882551953231137], [91.05428, 0.2173998404810111], [95.08557, 0.12247026548517438], [115.05426, 0.2763622658708247], [123.11682, 0.5740352168844715], [128.06206, 1.0], [129.06545, 0.1784929837939225], [141.06987, 0.21189205297432795], [143.08553, 0.6698412698412698], [171.08035, 0.19726012989403383], [172.08826, 0.1101943151639452]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-HUUCEWRRSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Tetramethrin", "retention_time": null, "retention_index": 2448.8, "precursor_mz": 327.03519, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.027914", "peak_comments": {"135.04404": "Theoretical m/z 135.044061, Mass diff 0 (0.16 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "164.07051": "Theoretical m/z 164.070606, Mass diff 0 (0.58 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"}, "num_peaks": "3", "peaks_json": [[135.04404, 0.11607213506261824], [164.07051, 1.0], [165.07387, 0.10446204421042031]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H25NO4", "inchikey": "CXBMCYHAMVGWJQ-CABCVRRESA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Tetramethrin", "retention_time": null, "retention_index": 2468.0, "precursor_mz": 327.03525, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "326.02797400000003", "peak_comments": {"79.05426": "Theoretical m/z 79.054223, Mass diff 0 (0.46 ppm), SMILES *C1=C(*)CCCC1, Annotation [C6H10-3H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "107.04917": "Theoretical m/z 107.049141, Mass diff 0 (0.27 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "135.04407": "Theoretical m/z 135.044061, Mass diff 0 (0.07 ppm), SMILES *C(=O)C1=C(C(*)=O)CCCC1, Annotation [C8H10O2-3H]+, Rule of HR True", "164.07054": "Theoretical m/z 164.070606, Mass diff 0 (0.4 ppm), SMILES *CN1C(=O)C2=C(C1=O)CCCC2, Annotation [C9H11NO2-H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[79.05426, 0.15483202084206685], [81.06992, 0.19882971728029697], [107.04917, 0.18171135304251004], [123.11681, 0.17848686661427257], [135.04407, 0.1242956593195492], [164.07054, 1.0], [165.07394, 0.1358851419432427]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22ClF3O2", "inchikey": "OMFRMAHOUUJSGP-IRHGGOMRSA-N", "smiles": "CC1=C(C=CC=C1COC(=O)[C@@H]1[C@H](\\C=C(/Cl)C(F)(F)F)C1(C)C)C1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Bifenthrin", "retention_time": null, "retention_index": 2464.2, "precursor_mz": 355.06982, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "354.062544", "peak_comments": {"165.06984": "Theoretical m/z 165.069879, Mass diff 0 (0.24 ppm), SMILES *C1=C(C=CC=C1C*)C=2C=CC=CC2, Annotation [C13H12-3H]+, Rule of HR True", "166.07752": "Theoretical m/z 166.077704, Mass diff 0 (1.11 ppm), SMILES *C1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C13H12-2H]+, Rule of HR False", "179.08542": "Theoretical m/z 179.086075, Mass diff 0 (0 ppm), Formula C14H11", "181.10103": "Theoretical m/z 181.101169, Mass diff 0 (0.77 ppm), SMILES *CC1=CC=CC(C=2C=CC=CC2)=C1C, Annotation [C14H14-H]+, Rule of HR True"}, "num_peaks": "6", "peaks_json": [[165.06984, 0.621564578609167], [166.07752, 0.7657504519268457], [167.08099, 0.1262454620172233], [179.08542, 0.10610962100334094], [181.10103, 1.0], [182.10442, 0.13922533078281138]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H23NO3", "inchikey": "XQUXKZZNEFRCAW-UHFFFAOYSA-N", "smiles": "CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Fenpropathrin", "retention_time": null, "retention_index": 2481.2, "precursor_mz": 349.16678, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "348.159504", "peak_comments": {"97.1012": "Theoretical m/z 97.101177, Mass diff 0 (0.24 ppm), SMILES *C1C(C)(C)C1(C)C, Annotation [C7H14-H]+, Rule of HR True", "125.09609": "Theoretical m/z 125.096088, Mass diff 0 (0.02 ppm), SMILES *C(=O)C1C(C)(C)C1(C)C, Annotation [C8H14O-H]+, Rule of HR True", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06973": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "180.08066": "Theoretical m/z 180.08078, Mass diff 0 (-0.67 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "210.06744": "Theoretical m/z 210.067532, Mass diff 0 (0.44 ppm), SMILES *OC(C=1C=CC=C(OC=2C=CC=CC2)C1)C(*)(*)*, Annotation [C14H14O2-4H]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[97.1012, 0.3281252992326541], [125.09609, 0.17618566686926293], [141.06982, 0.11818114927513881], [152.06195, 0.18774978052072278], [153.06973, 0.1101055214031353], [180.08066, 0.17173207703495844], [181.06464, 1.0], [182.06801, 0.1425798869291145], [209.08347, 0.16276643675519417], [210.06744, 0.129631365529003], [265.0733, 0.25570973701796457]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-SFTDATJTSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Phenothrin", "retention_time": null, "retention_index": 2517.1, "precursor_mz": 344.97644, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.96916400000003", "peak_comments": {"79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "89.03856": "Theoretical m/z 89.038575, Mass diff 0 (0.17 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-3H]+, Rule of HR True", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08546": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06982": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08037": "Theoretical m/z 183.080448, Mass diff 0 (0.42 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "16", "peaks_json": [[79.05424, 0.18103173233329672], [81.06992, 0.7301574848451564], [89.03856, 0.10629573258435193], [91.05427, 0.11011386400129712], [95.08556, 0.14984335200556506], [115.05421, 0.12745759520484537], [123.1168, 0.8356111363909766], [124.12017, 0.10623296878023777], [153.06979, 0.2483772941477983], [154.07768, 0.10013441914714451], [155.08546, 0.15347842232717726], [165.06982, 0.2071205535767523], [168.05693, 0.23700135465210545], [181.06467, 0.11844575899745284], [183.08037, 1.0], [184.08824, 0.26381718995988346]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H26O3", "inchikey": "SBNFWQZLDJGRLK-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Phenothrin", "retention_time": null, "retention_index": 2532.4, "precursor_mz": 344.97592, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.968644", "peak_comments": {"79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054226, Mass diff 0 (0.27 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "95.08554": "Theoretical m/z 95.085527, Mass diff 0 (0.14 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "123.1168": "Theoretical m/z 123.116825, Mass diff 0 (0.2 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08539": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "165.06981": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "181.06467": "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O", "183.08034": "Theoretical m/z 183.080448, Mass diff 0 (0.59 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "15", "peaks_json": [[79.05424, 0.2212694825617967], [81.0699, 0.7819770286326678], [91.05425, 0.11592502853947767], [95.08554, 0.1661335414579596], [115.05424, 0.10376954080562868], [123.1168, 1.0], [124.12022, 0.1092339771218228], [153.06978, 0.24717983365561588], [154.07761, 0.10073270740628568], [155.08539, 0.15112876546373738], [165.06981, 0.20661999394264147], [168.0569, 0.24452042028749155], [181.06467, 0.14259837383221116], [183.08034, 0.9423153088087971], [184.08366, 0.260331290916292]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-UHFFFAOYSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyphenothrin", "retention_time": null, "retention_index": 2652.8, "precursor_mz": 375.18237, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.175094", "peak_comments": {"77.03858": "Theoretical m/z 77.038578, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05424": "Theoretical m/z 79.054228, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "121.10117": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11679": "Theoretical m/z 123.116825, Mass diff 0 (0.28 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06972": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "180.08072": "Theoretical m/z 180.08078, Mass diff 0 (-0.33 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"}, "num_peaks": "14", "peaks_json": [[77.03858, 0.11206461383139828], [79.05424, 0.25956270432987727], [81.0699, 0.9871316776391426], [91.05426, 0.1196312613810255], [93.06992, 0.10701137243604822], [95.08556, 0.229211541053622], [121.10117, 0.26194132214149607], [123.11679, 1.0], [124.12021, 0.10449796628177106], [152.06197, 0.2242058720145043], [153.06972, 0.1266376122905825], [180.08072, 0.11234476215143338], [181.06468, 0.6705297181866475], [209.08353, 0.10903319757592415]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C24H25NO3", "inchikey": "FJDPATXIBIBRIM-QFMSAKRMSA-N", "smiles": "CC(=CC1C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyphenothrin", "retention_time": null, "retention_index": 2656.7, "precursor_mz": 365.31995, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "364.312674", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05425": "Theoretical m/z 79.054228, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "81.06992": "Theoretical m/z 81.069878, Mass diff 0 (0.52 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06995": "Theoretical m/z 93.069877, Mass diff 0 (0.79 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C(=CC(*)C(*)(C)C)C, Annotation [C7H14-3H]+, Rule of HR True", "121.10118": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "123.11681": "Theoretical m/z 123.116825, Mass diff 0 (0.12 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "153.06979": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True"}, "num_peaks": "14", "peaks_json": [[77.03859, 0.11065027172558209], [79.05425, 0.24311649299496435], [81.06992, 0.9506375579598145], [91.05428, 0.11884878097422347], [93.06995, 0.10080333549384254], [95.08556, 0.22104190556912798], [121.10118, 0.2527234880590318], [123.11681, 1.0], [124.12022, 0.101638455402104], [152.06198, 0.22234132721743033], [153.06979, 0.10410018946003889], [180.08069, 0.10850638181183626], [181.06468, 0.646750511043526], [209.08356, 0.10535286932243107]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Flucythrinate_isomer1", "retention_time": null, "retention_index": 2833.7, "precursor_mz": 451.1593, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "450.152024", "peak_comments": {"107.0492": "Theoretical m/z 107.049141, Mass diff 0 (0.55 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "157.04596": "Theoretical m/z 157.045948, Mass diff 0 (0.08 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "181.06477": "Theoretical m/z 181.064798, Mass diff 0 (0.15 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "199.0929": "Theoretical m/z 199.092899, Mass diff 0 (0.01 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"}, "num_peaks": "8", "peaks_json": [[107.0492, 0.28126786850934826], [152.06204, 0.11462277891057385], [157.04596, 1.0], [181.06477, 0.45840211023723987], [184.03307, 0.19032996731074214], [199.0929, 0.4239705041481913], [225.04298, 0.32955195218521754], [225.07846, 0.32934562147349794]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C26H23F2NO4", "inchikey": "GBIHOLCMZGAKNG-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Flucythrinate_isomer2", "retention_time": null, "retention_index": 2862.3, "precursor_mz": 451.15881, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "450.151534", "peak_comments": {"107.04916": "Theoretical m/z 107.049141, Mass diff 0 (0.18 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "157.04588": "Theoretical m/z 157.045948, Mass diff 0 (0.43 ppm), SMILES *C(*)C1=CC=C(OC(F)F)C=C1, Annotation [C8H8F2O-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.092899, Mass diff 0 (0.5 ppm), SMILES *C(C1=CC=C(OC(F)F)C=C1)C(C)C, Annotation [C11H14F2O-H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[107.04916, 0.2662992801291935], [157.04588, 1.0], [181.06467, 0.33440143061777505], [184.03294, 0.1652637245330876], [199.0928, 0.3905677764294773], [225.04286, 0.23083127286661861], [225.07837, 0.2601808344662099]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-RPWUZVMVSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Fenvalerate", "retention_time": null, "retention_index": 2945.0, "precursor_mz": 419.1279, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "418.120624", "peak_comments": {"115.05422": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "125.01525": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "167.06209": "Theoretical m/z 167.062198, Mass diff 0 (0.65 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "169.06471": "Theoretical m/z 169.064792, Mass diff 0 (0.49 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "181.06465": "Theoretical m/z 181.064798, Mass diff 0 (0.82 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"}, "num_peaks": "13", "peaks_json": [[115.05422, 0.13834418866958106], [125.01525, 1.0], [126.01859, 0.1006623852114002], [127.01228, 0.32405119542549976], [141.06985, 0.11812908078993653], [152.00226, 0.2683253513372186], [152.06195, 0.11785334721816951], [167.06209, 0.18376884067864369], [169.06471, 0.14544544356965217], [181.06465, 0.42773326480149415], [209.08351, 0.10335101062154273], [225.04283, 0.5379544138341512], [225.07832, 0.5269313173550636]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C25H22ClNO3", "inchikey": "NYPJDWWKZLNGGM-UHFFFAOYSA-N", "smiles": "CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Fenvalerate", "retention_time": null, "retention_index": 2965.3, "precursor_mz": 419.12869, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "418.121414", "peak_comments": {"125.01526": "Theoretical m/z 125.015255, Mass diff 0 (0.04 ppm), SMILES *C(*)C1=CC=C(Cl)C=C1, Annotation [C7H7Cl-H]+, Rule of HR True", "141.06985": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "167.06207": "Theoretical m/z 167.062198, Mass diff 0 (0.77 ppm), SMILES *C(C1=CC=C(Cl)C=C1)C(C)C, Annotation [C10H13Cl-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "225.04283": "Theoretical m/z 225.047103, Mass diff 0.004 (0 ppm), Formula C15H10Cl"}, "num_peaks": "8", "peaks_json": [[125.01526, 1.0], [127.01229, 0.2448858925616286], [141.06985, 0.12025130391985228], [167.06207, 0.1791068933510823], [169.03462, 0.11994080748890966], [181.06467, 0.3667458322460453], [225.04283, 0.49084531001747367], [225.07834, 0.28912502766391074]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Br2NO3", "inchikey": "OWZREIFADZCYQD-NSHGMRRFSA-N", "smiles": "CC1(C)[C@@H](C=C(Br)Br)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Deltamethrin", "retention_time": null, "retention_index": 3045.5, "precursor_mz": 489.12466, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "488.117384", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "92.0621": "Theoretical m/z 92.0626, Mass diff 0 (0 ppm), Formula C7H8", "93.06994": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "147.06555": "Theoretical m/z 147.068414, Mass diff 0.002 (0 ppm), Formula C9H9NO", "180.08067": "Theoretical m/z 180.08078, Mass diff 0 (-0.61 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "254.90257": "Theoretical m/z 254.902014, Mass diff -0.001 (0 ppm), Formula C6H9Br2O", "266.99918": "Theoretical m/z 267.002067, Mass diff 0.002 (0 ppm), Formula C12H12BrO2"}, "num_peaks": "15", "peaks_json": [[77.03859, 0.17871327345759805], [91.05428, 0.34011824705510674], [92.0621, 0.11608069684524078], [93.06994, 0.2044274946969355], [147.06555, 0.10369183553730198], [171.98817, 0.5830888658211851], [180.08067, 0.19115855034526336], [181.0647, 1.0], [182.06799, 0.10088233966692242], [191.00095, 0.10227016292819426], [207.03229, 0.4587263618720946], [229.00143, 0.11325991785891591], [252.90463, 0.28197635058897863], [254.90257, 0.10021663582614974], [266.99918, 0.15253644446450332]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11Cl3NO4P", "inchikey": "OTMOUPHCTWPNSL-UHFFFAOYSA-N", "smiles": "CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Chlorpyrifos oxon", "retention_time": null, "retention_index": 1968.1, "precursor_mz": 307.92197, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "306.914694", "peak_comments": {"97.97922": "Theoretical m/z 97.979752, Mass diff 0 (0 ppm), Formula C4HClN", "98.98415": "Theoretical m/z 98.98472, Mass diff 0 (0 ppm), Formula H4O4P", "106.94496": "Theoretical m/z 106.94553, Mass diff 0 (0 ppm), Formula C3HCl2", "109.0049": "Theoretical m/z 109.004909, Mass diff 0 (0.08 ppm), SMILES *OP(*)(=O)OCC, Annotation [C2H7O3P-H]+, Rule of HR True", "168.92459": "Theoretical m/z 168.922426, Mass diff -0.003 (0 ppm), Formula H4Cl2O4P", "196.91951": "Theoretical m/z 196.919648, Mass diff 0 (0.7 ppm), SMILES *OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H2Cl3NO]+, Rule of HR False", "241.91696": "Theoretical m/z 241.917675, Mass diff 0 (0 ppm), Formula C5H3Cl2NO4P", "243.91408": "Theoretical m/z 243.912372, Mass diff -0.002 (0 ppm), Formula C9HCl3NO", "269.94836": "Theoretical m/z 269.948413, Mass diff 0 (0.2 ppm), SMILES *OP(=O)(OC1=NC(Cl)=C(Cl)C=C1*)OCC, Annotation [C7H8Cl2NO4P-H]+, Rule of HR True", "271.94546": "Theoretical m/z 271.941302, Mass diff -0.005 (0 ppm), Formula C4H10Cl3NO4P", "277.89368": "Theoretical m/z 277.893812, Mass diff 0 (0.48 ppm), SMILES *OP(=O)(O*)OC1=NC(Cl)=C(Cl)C=C1Cl, Annotation [C5H3Cl3NO4P+H]+, Rule of HR True", "279.89072": "Theoretical m/z 279.888873, Mass diff -0.002 (0 ppm), Formula C8H2Cl3NO2P", "297.97955": "Theoretical m/z 297.979725, Mass diff 0 (0.59 ppm), SMILES *C1=CC(Cl)=C(Cl)N=C1OP(=O)(OCC)OCC, Annotation [C9H12Cl2NO4P-H]+, Rule of HR True"}, "num_peaks": "19", "peaks_json": [[97.97922, 0.13879261662477438], [98.98415, 0.24827355840742915], [106.94496, 0.15296032598465303], [108.94201, 0.11051071667164945], [109.0049, 0.43091834512591676], [168.92459, 0.2433996596944632], [170.9216, 0.24906342158393405], [196.91951, 0.5189364160142913], [198.91653, 0.4678573669505007], [200.91356, 0.15024009625996096], [241.91696, 1.0], [243.91408, 0.6419760605020429], [245.9111, 0.10030524151727549], [269.94836, 0.7031406288639627], [271.94546, 0.4550128629587389], [277.89368, 0.13607976879892814], [279.89072, 0.13491527425599686], [297.97955, 0.3228122820032997], [299.97653, 0.20004023134870982]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H19ClF3NO3", "inchikey": "ZXQYGBMAQZUVMI-GCMPRSNUSA-N", "smiles": "CC1(C)[C@@H](\\C=C(/Cl)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "lambda-Cyhalothrin", "retention_time": null, "retention_index": 2585.3, "precursor_mz": 449.1003, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "448.093024", "peak_comments": {"141.05103": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "152.062": "Theoretical m/z 152.06423, Mass diff 0.002 (0 ppm), Formula C6H12ClFN", "161.05722": "Theoretical m/z 161.05726, Mass diff 0 (0.25 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "180.08073": "Theoretical m/z 180.08078, Mass diff 0 (-0.28 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.0647": "Theoretical m/z 181.064798, Mass diff 0 (0.54 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.03386": "Theoretical m/z 197.033939, Mass diff 0 (0.4 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"}, "num_peaks": "8", "peaks_json": [[141.05103, 0.4631929584399054], [152.062, 0.12213888588685952], [161.05722, 0.14425399570109393], [180.08073, 0.15807774055261356], [181.0647, 1.0], [182.06804, 0.1305368829328626], [197.03386, 0.2771608007012741], [209.08357, 0.1316406690923064]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H14ClF7O2", "inchikey": "ZFHGXWPMULPQSE-WTKPLQERSA-N", "smiles": "CC1=C(F)C(F)=C(COC(=O)C2C(\\C=C(/Cl)C(F)(F)F)C2(C)C)C(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Tefluthrin", "retention_time": null, "retention_index": 1811.8, "precursor_mz": 383.08758, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "382.080304", "peak_comments": {"127.03537": "Theoretical m/z 127.035932, Mass diff 0 (0 ppm), Formula C7H5F2", "141.051": "Theoretical m/z 141.051582, Mass diff 0 (0 ppm), Formula C8H7F2", "161.05719": "Theoretical m/z 161.05726, Mass diff 0 (0.43 ppm), SMILES *C(=CC1C(*)C1(C)C)C(F)(F)F, Annotation [C8H11F3-3H]+, Rule of HR True", "177.03206": "Theoretical m/z 177.032184, Mass diff 0 (0.7 ppm), SMILES *CC1=C(F)C(F)=C(C(F)=C1F)C, Annotation [C8H6F4-H]+, Rule of HR True", "197.03381": "Theoretical m/z 197.033939, Mass diff 0 (0.65 ppm), SMILES *C1C(C=C(Cl)C(F)(F)F)C1(C)C, Annotation [C8H10ClF3-H]+, Rule of HR True"}, "num_peaks": "5", "peaks_json": [[127.03537, 0.168334265377461], [141.051, 0.2939479080255476], [161.05719, 0.1010266564620506], [177.03206, 1.0], [197.03381, 0.1809211974993059]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H12Cl2F4O2", "inchikey": "DDVNRFNDOPPVQJ-HQJQHLMTSA-N", "smiles": "CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=C(F)C(F)=CC(F)=C1F", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Transfluthrin", "retention_time": null, "retention_index": 1902.5, "precursor_mz": 338.04614, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.038864", "peak_comments": {"91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03094": "Theoretical m/z 127.030908, Mass diff 0 (0.25 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "129.02795": "Theoretical m/z 129.028259, Mass diff 0 (0 ppm), Formula C4H8ClF2", "143.01034": "Theoretical m/z 143.010309, Mass diff 0 (0.22 ppm), SMILES *C1=C(F)C=C(F)C(F)=C1C*, Annotation [C7H5F3-3H]+, Rule of HR True", "163.01645": "Theoretical m/z 163.016544, Mass diff 0 (0.58 ppm), SMILES *CC=1C(F)=C(F)C=C(F)C1F, Annotation [C7H4F4-H]+, Rule of HR True"}, "num_peaks": "6", "peaks_json": [[91.05428, 0.47580434751839906], [127.03094, 0.44154265093458106], [129.02795, 0.14968665704040918], [143.01034, 0.17482552964667433], [163.01645, 1.0], [165.00458, 0.14328053134377622]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-HKUYNNGSSA-N", "smiles": "CC1(C)[C@@H](C=C(Cl)Cl)[C@H]1C(=O)OCC1=CC=CC(OC2=CC=CC=C2)=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Permethrin", "retention_time": null, "retention_index": 2686.3, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.047504", "peak_comments": {"91.05429": "Theoretical m/z 91.054226, Mass diff 0 (0.71 ppm), SMILES *C1=CC=CC(=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "183.08038": "Theoretical m/z 183.080448, Mass diff 0 (0.37 ppm), SMILES *CC=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[91.05429, 0.15175561626672698], [127.03095, 0.19163763551255503], [153.06985, 0.14876642246854715], [155.08548, 0.12241669131849583], [163.00758, 0.10724868185219344], [165.06987, 0.14995319052673708], [168.05693, 0.15806323629213287], [183.08038, 1.0], [184.08372, 0.1565472358048967]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C21H20Cl2O3", "inchikey": "RLLPVAHGXHCWKJ-MJGOQNOKSA-N", "smiles": "CC1([C@@H]([C@H]1C(=O)OCC2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Permethrin", "retention_time": null, "retention_index": 2701.9, "precursor_mz": 375.05478, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "374.047504", "peak_comments": {"91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06985": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08548": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00758": "Theoretical m/z 163.007587, Mass diff 0 (0.04 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "165.06987": "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9", "183.0804": "Theoretical m/z 183.080448, Mass diff 0 (0.26 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[91.05429, 0.19547604416885464], [127.03095, 0.24765841759305812], [129.02797, 0.11401085600432005], [153.06985, 0.16680399605236207], [155.08548, 0.12323892519970951], [163.00758, 0.14838509952889037], [165.06987, 0.16623745414595087], [168.05696, 0.18142608420386197], [183.0804, 1.0], [184.08377, 0.15932582909707094]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Allethrin", "retention_time": null, "retention_index": 2071.8, "precursor_mz": 285.00964, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "284.002364", "peak_comments": {"77.03857": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05422": "Theoretical m/z 79.054223, Mass diff 0 (0.04 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054229, Mass diff 0 (0.12 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.0699": "Theoretical m/z 93.069879, Mass diff 0 (0.23 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085529, Mass diff 0 (0.09 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "105.06988": "Theoretical m/z 105.069877, Mass diff 0 (0.03 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "108.05694": "Theoretical m/z 108.056967, Mass diff 0 (0.25 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "121.06475": "Theoretical m/z 121.06479, Mass diff 0 (0.33 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11676": "Theoretical m/z 123.116825, Mass diff 0 (0.53 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "136.08823": "Theoretical m/z 136.088273, Mass diff 0 (0.31 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.168145974255276], [79.05422, 0.6805053505601087], [81.06988, 1.0], [91.05424, 0.26549395750569654], [93.0699, 0.25041456402180784], [95.08552, 0.24526681221144556], [105.06988, 0.15652625174474785], [108.05694, 0.11944812283024946], [121.06475, 0.10535294608878232], [123.11676, 0.963381172231965], [136.08823, 0.19858511387089461]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H26O3", "inchikey": "ZCVAOQKBXKSDMS-UHFFFAOYSA-N", "smiles": "CC1=C(C(=O)CC1OC(=O)C2C(C2(C)C)C=C(C)C)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Allethrin", "retention_time": null, "retention_index": 2075.1, "precursor_mz": 301.05789, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "300.050614", "peak_comments": {"77.03854": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "79.05421": "Theoretical m/z 79.054223, Mass diff 0 (0.17 ppm), SMILES *C(=C(*)CC=C)C, Annotation [C6H10-3H]+, Rule of HR True", "81.06986": "Theoretical m/z 81.069878, Mass diff 0 (-0.22 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-5H]+, Rule of HR True", "93.06988": "Theoretical m/z 93.069879, Mass diff 0 (0.01 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-3H]+, Rule of HR True", "95.0855": "Theoretical m/z 95.085529, Mass diff 0 (0.3 ppm), SMILES *C(=C(C)C(*)*)CC=C, Annotation [C7H12-H]+, Rule of HR True", "105.06985": "Theoretical m/z 105.069877, Mass diff 0 (0.25 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C(=C(C)C(*)C*)CC=C, Annotation [C8H14-3H]+, Rule of HR True", "108.05691": "Theoretical m/z 108.056967, Mass diff 0 (0.53 ppm), SMILES *C(=O)C(=C(*)C)CC=C, Annotation [C7H10O-2H]+, Rule of HR False", "121.06473": "Theoretical m/z 121.06479, Mass diff 0 (0.5 ppm), SMILES *C(=C(C(=O)C*)CC=C)C, Annotation [C8H12O-3H]+, Rule of HR True", "123.11674": "Theoretical m/z 123.116825, Mass diff 0 (0.69 ppm), SMILES *C1C(C=C(C)C)C1(C)C, Annotation [C9H16-H]+, Rule of HR True", "136.08816": "Theoretical m/z 136.088273, Mass diff 0 (0.83 ppm), SMILES *C1C(=C(C(=O)C1)CC=C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[77.03854, 0.18083572381843563], [79.05421, 0.7096404301339183], [81.06986, 0.9422371872555185], [91.05421, 0.4500184080136219], [93.06988, 0.2500076700056758], [95.0855, 0.24281703968460935], [105.06985, 0.1285608001349921], [107.08549, 0.13308610348371658], [108.05691, 0.12214867539001979], [121.06473, 0.1156138305542346], [123.11674, 1.0], [124.12011, 0.10184233536332817], [136.08816, 0.2136441730966881]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2809.3, "precursor_mz": 415.03662, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.02934400000004", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "93.06992": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "94.07774": "Theoretical m/z 94.07825, Mass diff 0 (0 ppm), Formula C7H10", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "181.06467": "Theoretical m/z 181.064798, Mass diff 0 (0.71 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "209.08348": "Theoretical m/z 209.083512, Mass diff 0 (0.15 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "285.00958": "Theoretical m/z 285.010717, Mass diff 0.001 (0 ppm), Formula C19H6ClO"}, "num_peaks": "10", "peaks_json": [[77.03856, 0.12844251489996283], [79.05423, 0.2176794230367931], [93.06992, 0.12353608819352901], [94.07774, 0.18497330476340743], [127.03088, 0.26016531197035786], [163.00751, 0.1320587142515409], [181.06467, 1.0], [182.06804, 0.11046331122726834], [209.08348, 0.17916600925299145], [285.00958, 0.1042717468202385]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cypermethrin_isomer1", "retention_time": null, "retention_index": 2817.3, "precursor_mz": 402.05316, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "401.045884", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05425": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06969": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "163.00752": "Theoretical m/z 163.007587, Mass diff 0 (0.41 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "180.08063": "Theoretical m/z 180.08078, Mass diff 0 (-0.83 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06464": "Theoretical m/z 181.064798, Mass diff 0 (0.87 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "227.02203": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3"}, "num_peaks": "13", "peaks_json": [[77.03857, 0.10345761313158014], [91.05425, 0.6526462377584507], [127.03088, 0.8703475665185968], [129.02791, 0.28804631641383044], [152.06195, 0.22009967312887233], [153.06969, 0.12444312635793356], [163.00752, 0.4781473434467819], [165.00453, 0.2950414874892816], [180.08063, 0.16545352563069365], [181.06464, 1.0], [182.06812, 0.1477689594924794], [209.08368, 0.20075818628430697], [227.02203, 0.12793748831451837]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-NSHGMRRFSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2831.8, "precursor_mz": 415.03766, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.030384", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03088": "Theoretical m/z 127.030908, Mass diff 0 (0.22 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "153.06978": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "163.00751": "Theoretical m/z 163.007587, Mass diff 0 (0.47 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "207.03229": "Theoretical m/z 207.034345, Mass diff 0.002 (0 ppm), Formula C9H13Cl2O", "209.08345": "Theoretical m/z 209.083512, Mass diff 0 (0.3 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.1779667495868692], [91.05426, 0.24018042495133585], [127.03088, 0.6830566386149386], [129.02792, 0.23427015519603864], [153.06978, 0.17265632810524398], [163.00751, 0.39861093958586946], [165.00459, 0.2778120828261087], [180.08069, 0.1329369630034756], [181.06468, 1.0], [207.03229, 0.24093317572613987], [209.08345, 0.15510782566762524]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H19Cl2NO3", "inchikey": "KAATUXNTWXVJKI-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cypermethrin_isomer2", "retention_time": null, "retention_index": 2841.7, "precursor_mz": 415.03699, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "414.029714", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "79.05423": "Theoretical m/z 79.054228, Mass diff 0 (0.03 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6+H]+, Rule of HR True", "91.05426": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "95.08554": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "105.06989": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "107.04913": "Theoretical m/z 107.049141, Mass diff 0 (-0.1 ppm), SMILES [OH+]=CC1=CC=CC=C1, Annotation [C7H7O]+, Rule of HR True", "109.10128": "Theoretical m/z 109.101725, Mass diff 0 (0 ppm), Formula C8H13", "115.05424": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.04948": "Theoretical m/z 116.049472, Mass diff 0 (0.06 ppm), SMILES *C1=CC=CC(=C1)C(*)C#N, Annotation [C8H7N-H]+, Rule of HR True", "127.03089": "Theoretical m/z 127.030908, Mass diff 0 (0.14 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.062": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "133.06482": "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O", "141.06982": "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9", "153.06984": "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9", "155.08553": "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11", "163.00749": "Theoretical m/z 163.007587, Mass diff 0 (0.6 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "168.0571": "Theoretical m/z 168.056967, Mass diff 0 (0.79 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-2H]+, Rule of HR False", "169.06461": "Theoretical m/z 169.064792, Mass diff 0 (1.08 ppm), SMILES *C1=CC=CC(OC=2C=CC=CC2)=C1, Annotation [C12H10O-H]+, Rule of HR True", "180.08069": "Theoretical m/z 180.08078, Mass diff 0 (-0.5 ppm), SMILES C1=CC2=CC3=C(C=CC=C3)[NH+]=C2C=C1, Annotation [C13H10N]+, Rule of HR True", "181.06468": "Theoretical m/z 181.064798, Mass diff 0 (0.65 ppm), SMILES *C(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O-3H]+, Rule of HR True", "197.05962": "Theoretical m/z 197.059701, Mass diff 0 (0.41 ppm), SMILES *OC(*)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C13H12O2-3H]+, Rule of HR True", "199.0928": "Theoretical m/z 199.088968, Mass diff -0.004 (0 ppm), Formula C11H16ClO", "206.05988": "Theoretical m/z 206.060589, Mass diff 0 (0 ppm), Formula C14H8NO", "209.08369": "Theoretical m/z 209.083512, Mass diff 0 (0.85 ppm), SMILES *C(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO]+, Rule of HR False", "225.04286": "Theoretical m/z 225.04491, Mass diff 0.002 (0 ppm), Formula C9H15Cl2O2", "225.07803": "Theoretical m/z 225.078431, Mass diff 0 (1.78 ppm), SMILES *OC(C#N)C=1C=CC=C(OC=2C=CC=CC2)C1, Annotation [C14H11NO2]+, Rule of HR False"}, "num_peaks": "32", "peaks_json": [[77.03857, 0.1638127395021036], [79.05423, 0.11922180239569097], [91.05426, 0.755821743441327], [95.08554, 0.12224991290832596], [105.06989, 0.12653750301471178], [107.04913, 0.3217836374842565], [109.10128, 0.15277219497816008], [115.05424, 0.20360693517699707], [116.04948, 0.16113299568561246], [127.03089, 1.0], [128.062, 0.11873944850872256], [129.02788, 0.3515287938473082], [133.06482, 0.10603746281855454], [141.06982, 0.32775946619503177], [152.06195, 0.23750569445561004], [153.06984, 0.19398665487579386], [155.08553, 0.10367928826004234], [157.04588, 0.40600798563657314], [163.00749, 0.5632821502264383], [165.00453, 0.31369081115845326], [168.0571, 0.13203097783851864], [169.03462, 0.2486266312940483], [169.06461, 0.2514135648631991], [180.08069, 0.17898008950344346], [181.06468, 0.9590267170458504], [182.06798, 0.15290618216898463], [197.05962, 0.15931076989039847], [199.0928, 0.16102580593295282], [206.05988, 0.1633571830533001], [209.08369, 0.5056140632955489], [225.04286, 0.3618994024171289], [225.07803, 0.1171851970951577]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-QSFXBCCZSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2764.2, "precursor_mz": 401.0545, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "400.047224", "peak_comments": {"91.05431": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03095": "Theoretical m/z 127.030908, Mass diff 0 (0.33 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "163.00761": "Theoretical m/z 163.007587, Mass diff 0 (0.14 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "199.05534": "Theoretical m/z 199.055368, Mass diff 0 (0.14 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06009": "Theoretical m/z 206.060037, Mass diff 0 (0.26 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03238": "Theoretical m/z 207.032629, Mass diff 0 (1.2 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "227.0222": "Theoretical m/z 227.026368, Mass diff 0.004 (0 ppm), Formula C14H8ClO", "227.0398": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"}, "num_peaks": "10", "peaks_json": [[91.05431, 0.547629697062182], [127.03095, 0.5992138455790653], [129.02802, 0.20487899852135613], [163.00761, 0.36812443761543684], [165.00465, 0.1845884265861218], [199.05534, 0.4482869305774078], [206.06009, 1.0], [207.03238, 0.17336967675056172], [227.0222, 0.19764364156830966], [227.0398, 0.12344834481343303]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-ZAAXVRCTSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyfluthrin_isomer1", "retention_time": null, "retention_index": 2779.2, "precursor_mz": 401.05386, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "400.046584", "peak_comments": {"91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "127.03091": "Theoretical m/z 127.030908, Mass diff 0 (0.02 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "128.06203": "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8", "163.00754": "Theoretical m/z 163.007587, Mass diff 0 (0.29 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "170.05249": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "199.05527": "Theoretical m/z 199.055368, Mass diff 0 (0.49 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03232": "Theoretical m/z 207.032629, Mass diff 0 (1.49 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "226.04178": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.02212": "Theoretical m/z 227.024175, Mass diff 0.002 (0 ppm), Formula C8H13Cl2O3", "227.03966": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"}, "num_peaks": "14", "peaks_json": [[91.05428, 0.6327636337242813], [127.03091, 0.8218831254776553], [128.06203, 0.1034852295093866], [129.02795, 0.2641225871734332], [163.00754, 0.44051883509736695], [165.00456, 0.27428410405734854], [170.05249, 0.10751141035876986], [199.05527, 0.6655366604473629], [206.06003, 1.0], [207.03232, 0.12467071134887732], [207.06331, 0.1544977520846053], [226.04178, 0.167887044919882], [227.02212, 0.15232028418090915], [227.03966, 0.13108356780250793]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-CVAIRZPRSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "cis-Cyfluthrin_isomer2", "retention_time": null, "retention_index": 2787.2, "precursor_mz": 431.08688, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "430.079604", "peak_comments": {"77.03859": "Theoretical m/z 77.038578, Mass diff 0 (0.16 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05429": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "206.06004": "Theoretical m/z 206.060037, Mass diff 0 (0.01 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.03236": "Theoretical m/z 207.032629, Mass diff 0 (1.3 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "226.04187": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN", "227.03975": "Theoretical m/z 227.040574, Mass diff 0 (0 ppm), Formula C9H14Cl2FO"}, "num_peaks": "7", "peaks_json": [[77.03859, 0.13598754087228657], [91.05429, 0.33235904135574207], [163.00755, 0.39504587291394494], [206.06004, 1.0], [207.03236, 0.24363942339629327], [226.04187, 0.14731737561170036], [227.03975, 0.13536753688654665]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C22H18Cl2FNO3", "inchikey": "QQODLKZGRKWIFG-UHFFFAOYSA-N", "smiles": "CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "trans-Cyfluthrin_Isomer2", "retention_time": null, "retention_index": 2793.6, "precursor_mz": 429.08887, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "428.081594", "peak_comments": {"127.03092": "Theoretical m/z 127.030908, Mass diff 0 (0.09 ppm), SMILES *C(Cl)=CC1C(*)C1(C)C, Annotation [C7H11Cl-3H]+, Rule of HR True", "163.00755": "Theoretical m/z 163.007587, Mass diff 0 (0.23 ppm), SMILES *C1C(C=C(Cl)Cl)C1(C)C, Annotation [C7H10Cl2-H]+, Rule of HR True", "170.05254": "Theoretical m/z 170.05033, Mass diff -0.003 (0 ppm), Formula C6H14Cl2N", "199.05522": "Theoretical m/z 199.055368, Mass diff 0 (0.74 ppm), SMILES *C(*)C1=CC=C(F)C(OC=2C=CC=CC2)=C1, Annotation [C13H11FO-3H]+, Rule of HR True", "206.06003": "Theoretical m/z 206.060037, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1OC=2C=CC=CC2)C(*)C#N, Annotation [C14H11NO-3H]+, Rule of HR True", "207.0323": "Theoretical m/z 207.032629, Mass diff 0 (1.59 ppm), SMILES *OC1=CC(=CC=C1F)C(C#N)OC(=O)C(*)*, Annotation [C10H8FNO3-2H]+, Rule of HR False", "226.04182": "Theoretical m/z 226.042352, Mass diff 0 (0 ppm), Formula C14H9ClN"}, "num_peaks": "10", "peaks_json": [[127.03092, 0.48260238542693934], [129.02791, 0.2632063710622779], [163.00755, 0.2655880765867183], [165.00456, 0.196993096775394], [170.05254, 0.10753958655080662], [199.05522, 0.3751930483970005], [206.06003, 1.0], [207.0323, 0.21181363154271254], [207.06334, 0.10978173901717433], [226.04182, 0.16675660085964683]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H2Cl6O2", "inchikey": "WCYYQNSQJHPVMG-UHFFFAOYSA-N", "smiles": "C1=C2C(=CC(=C1Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,3,4,7,8-Hexachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2796.5, "precursor_mz": 389.813293457031, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "388.80601745703103", "peak_comments": {"324.8526": "Theoretical m/z 324.854828, Mass diff 0.002 (0 ppm), Formula C11H2Cl5O", "328.84668": "Theoretical m/z 328.849743, Mass diff 0.003 (0 ppm), Formula C10H2Cl5O2", "387.81625": "Theoretical m/z 387.818055, Mass diff 0.002 (4.65 ppm), SMILES O1C3=CC(=C(C=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl, Annotation [C12H2Cl6O2]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[261.88931, 0.184873825589], [263.88635, 0.2360031742993412], [265.88342, 0.11072761640426855], [324.8526, 0.25167248887400107], [326.84967, 0.4096204000574245], [328.84668, 0.25662076693624286], [354.84448, 0.1258583768004977], [387.81625, 0.528504091496387], [389.81326, 1.0], [390.81659, 0.12695881386482907], [391.81024, 0.8043642628128439], [392.81351, 0.10536101673286437], [393.80704, 0.33757158124770703]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12HCl7O2", "inchikey": "WCLNVRQZUKYVAI-UHFFFAOYSA-N", "smiles": "C1=C2C(=C(C(=C1Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "1,2,3,4,6,7,8-Heptachlorodibenzo-p-dioxin", "retention_time": null, "retention_index": 2956.7, "precursor_mz": 425.771240234375, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "424.763964234375", "peak_comments": {"358.81348": "Theoretical m/z 358.815856, Mass diff 0.002 (0 ppm), Formula C11HCl6O", "362.80759": "Theoretical m/z 362.81077, Mass diff 0.003 (0 ppm), Formula C10HCl6O2", "421.77728": "Theoretical m/z 421.779084, Mass diff 0.002 (4.28 ppm), SMILES O1C3=CC(=C(C(=C3(OC2=C1C(=C(C(=C2Cl)Cl)Cl)Cl))Cl)Cl)Cl, Annotation [C12HCl7O2]+, Rule of HR False"}, "num_peaks": "16", "peaks_json": [[211.88673, 0.11870125249586526], [212.88522, 0.10467431002328353], [295.85001, 0.16161239215508005], [297.84705, 0.26129508763621007], [299.84409, 0.17514624976024154], [358.81348, 0.2143645873220598], [360.81058, 0.40865046197135146], [362.80759, 0.32697649682915814], [364.80456, 0.1462915077844092], [421.77728, 0.44904631217281815], [423.77426, 1.0], [424.77759, 0.13174457647233725], [425.77124, 0.9570348204658515], [426.77435, 0.12390183668314844], [427.76782, 0.5087323103484505], [429.7648, 0.16278225107853617]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H12O", "inchikey": "ZFMSMUAANRJZFM-UHFFFAOYSA-N", "smiles": "COC1=CC=C(C=C1)CC=C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Estragole", "retention_time": null, "retention_index": 1202.2, "precursor_mz": 148.08815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "147.08087400000002", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04646": "Theoretical m/z 78.046403, Mass diff 0 (0.73 ppm), SMILES *C1=CC=C(*)C=C1, Annotation [C6H6]+, Rule of HR False", "91.05427": "Theoretical m/z 91.054226, Mass diff 0 (0.49 ppm), SMILES *C1=CC=C(C=C1)C*, Annotation [C7H8-H]+, Rule of HR True", "103.05427": "Theoretical m/z 103.054223, Mass diff 0 (0.45 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "115.05426": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "116.06207": "Theoretical m/z 116.062048, Mass diff 0 (0.19 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-2H]+, Rule of HR False", "117.06987": "Theoretical m/z 117.069873, Mass diff 0 (0.03 ppm), SMILES *C1=CC=C(C=C1)CC=C, Annotation [C9H10-H]+, Rule of HR True", "121.06479": "Theoretical m/z 121.064792, Mass diff 0 (0.02 ppm), SMILES *CC1=CC=C(OC)C=C1, Annotation [C8H10O-H]+, Rule of HR True", "133.06482": "Theoretical m/z 133.064792, Mass diff 0 (0.21 ppm), SMILES *OC1=CC=C(C=C1)CC=C, Annotation [C9H10O-H]+, Rule of HR True", "147.08041": "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O", "148.08815": "Theoretical m/z 148.088273, Mass diff 0 (0.83 ppm), SMILES O(C1=CC=C(C=C1)CC=C)C, Annotation [C10H12O]+, Rule of HR False"}, "num_peaks": "12", "peaks_json": [[77.0386, 0.2448678043679571], [78.04646, 0.13735712824658236], [91.05427, 0.5273310814726836], [103.05427, 0.19756825159830083], [105.06993, 0.28634415391833234], [115.05426, 0.49127674269906446], [116.06207, 0.16214757793454446], [117.06987, 0.5735036306364669], [121.06479, 0.37853347038546437], [133.06482, 0.15498913507873804], [147.08041, 1.0], [148.08815, 0.8900286027438449]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O2", "inchikey": "SESFRYSPDFLNCH-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl benzoate", "retention_time": null, "retention_index": 1776.6, "precursor_mz": 212.08305, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "211.075774", "peak_comments": {"77.03856": "Theoretical m/z 77.038578, Mass diff 0 (0.23 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05422": "Theoretical m/z 91.054226, Mass diff 0 (0.06 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "105.03348": "Theoretical m/z 105.033489, Mass diff 0 (0.08 ppm), SMILES *C(=O)C=1C=CC=CC1, Annotation [C7H6O-H]+, Rule of HR True", "167.08539": "Theoretical m/z 167.086075, Mass diff 0 (0 ppm), Formula C13H11", "194.07245": "Theoretical m/z 194.073165, Mass diff 0 (0 ppm), Formula C14H10O"}, "num_peaks": "5", "peaks_json": [[77.03856, 0.30732997361585906], [91.05422, 0.5078508892216427], [105.03348, 1.0], [167.08539, 0.21308147171458564], [194.07245, 0.418241401060209]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H14O2", "inchikey": "NGHOLYJTSCBCGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C=CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl cinnamate", "retention_time": null, "retention_index": 2110.2, "precursor_mz": 238.0988, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "237.09152400000002", "peak_comments": {"77.03857": "Theoretical m/z 77.038578, Mass diff 0 (0.1 ppm), SMILES *C=1C=CC=CC1, Annotation [C6H6-H]+, Rule of HR True", "91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True", "103.05421": "Theoretical m/z 103.054226, Mass diff 0 (0.15 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8-H]+, Rule of HR True", "104.06203": "Theoretical m/z 104.062051, Mass diff 0 (0.2 ppm), SMILES *C=CC=1C=CC=CC1, Annotation [C8H8]+, Rule of HR False", "115.05421": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "131.04913": "Theoretical m/z 131.049137, Mass diff 0 (0.05 ppm), SMILES *C(=O)C=CC=1C=CC=CC1, Annotation [C9H8O-H]+, Rule of HR True", "178.07758": "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10", "191.0854": "Theoretical m/z 191.086075, Mass diff 0 (0 ppm), Formula C15H11", "193.10103": "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13"}, "num_peaks": "11", "peaks_json": [[77.03857, 0.25530284412480553], [91.05424, 0.8788962682936076], [103.05421, 0.5969465451521284], [104.06203, 0.13535259199795555], [115.05421, 0.3495743177168721], [131.04913, 0.7932030671435805], [178.07758, 0.22638491935402022], [191.0854, 0.14728061355363228], [192.09318, 1.0], [193.09659, 0.14063125529755255], [193.10103, 0.5960646715411162]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H12O3", "inchikey": "ZCTQGTTXIYCGGC-UHFFFAOYSA-N", "smiles": "C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzyl salicylate", "retention_time": null, "retention_index": 1882.4, "precursor_mz": 228.07799, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "227.070714", "peak_comments": {"91.05424": "Theoretical m/z 91.054226, Mass diff 0 (0.16 ppm), SMILES *CC=1C=CC=CC1, Annotation [C7H8-H]+, Rule of HR True"}, "num_peaks": "1", "peaks_json": [[91.05424, 1.0]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16O", "inchikey": "DSSYKIVIOFKYAU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC1(C(=O)C2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Camphor", "retention_time": null, "retention_index": 1156.5, "precursor_mz": 152.11949, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "151.11221400000002", "peak_comments": {"81.06988": "Theoretical m/z 81.069878, Mass diff 0 (0.03 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "93.06992": "Theoretical m/z 93.069877, Mass diff 0 (0.46 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-5H]+, Rule of HR True", "95.08552": "Theoretical m/z 95.085527, Mass diff 0 (0.07 ppm), SMILES *C1CCC(*)(*)C1(C)C, Annotation [C7H14-3H]+, Rule of HR True", "108.09333": "Theoretical m/z 108.09335, Mass diff 0 (0.18 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-4H]+, Rule of HR False", "109.10117": "Theoretical m/z 109.101175, Mass diff 0 (0.04 ppm), SMILES *C1CCC(*)(C)C1(C)C, Annotation [C8H16-3H]+, Rule of HR True"}, "num_peaks": "6", "peaks_json": [[79.04166, 0.17295512443673125], [81.06988, 0.5005549937250594], [93.06992, 0.28918492676187163], [95.08552, 1.0], [108.09333, 0.4561044864433972], [109.10117, 0.22366733227110377]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H18O", "inchikey": "WEEGYLXZBRQIMU-UHFFFAOYSA-N", "smiles": "CC1(C2CCC(O1)(CC2)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Eucalyptol", "retention_time": null, "retention_index": 1037.8, "precursor_mz": 154.13515, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "153.12787400000002", "peak_comments": {"77.03862": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "81.0699": "Theoretical m/z 81.069878, Mass diff 0 (0.28 ppm), SMILES C1C[C+]2CCC12, Annotation [C6H9]+, Rule of HR True", "83.08554": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "84.09339": "Theoretical m/z 84.0939, Mass diff 0 (0 ppm), Formula C6H12", "91.05428": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06993": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "95.08556": "Theoretical m/z 95.085527, Mass diff 0 (0.35 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-3H]+, Rule of HR True", "96.09336": "Theoretical m/z 96.093352, Mass diff 0 (0.09 ppm), SMILES *C1CCC(*)(C)CC1, Annotation [C7H14-2H]+, Rule of HR False", "107.08556": "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11", "108.09336": "Theoretical m/z 108.0939, Mass diff 0 (0 ppm), Formula C8H12", "111.08046": "Theoretical m/z 111.080438, Mass diff 0 (0.2 ppm), SMILES *C1CCC(*)(OC1(*)C)C, Annotation [C7H14O-3H]+, Rule of HR True", "121.10119": "Theoretical m/z 121.101725, Mass diff 0 (0 ppm), Formula C9H13", "125.09611": "Theoretical m/z 125.096094, Mass diff 0 (0.13 ppm), SMILES *C1CCC(*)(OC1(C)C)C, Annotation [C8H16O-3H]+, Rule of HR True", "139.11172": "Theoretical m/z 139.111744, Mass diff 0 (0.17 ppm), SMILES *C1(OC2(C)CCC1CC2)C, Annotation [C9H16O-H]+, Rule of HR True", "154.13515": "Theoretical m/z 154.135212, Mass diff 0 (0.4 ppm), SMILES *C(OC1(C)CC[CH]CC1)(C)C, Annotation [C10H19O-H]+, Rule of HR True"}, "num_peaks": "18", "peaks_json": [[77.03862, 0.11760568715361831], [79.04168, 0.3959208513702351], [81.0699, 0.5621251740091613], [83.08554, 0.10888754985718681], [84.09339, 0.2554923599808266], [91.05428, 0.16958389177536887], [93.06993, 1.0], [94.07328, 0.12440949612156142], [95.08556, 0.1812670289520717], [96.09336, 0.14810610956475198], [107.08556, 0.10533055824225436], [108.09336, 0.31074923958294093], [111.08046, 0.40283157593591057], [121.10119, 0.10458978088533957], [125.09611, 0.32708022954855853], [136.1247, 0.10420559890448972], [139.11172, 0.8219426795163298], [154.13515, 0.12456164254845895]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H6O2", "inchikey": "ZYGHJZDHTFUPRJ-UHFFFAOYSA-N", "smiles": "C1=CC=C2C(=C1)C=CC(=O)O2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Coumarin", "retention_time": null, "retention_index": 1446.8, "precursor_mz": 146.03621, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "145.02893400000002", "peak_comments": {"89.0386": "Theoretical m/z 89.038575, Mass diff 0 (0.28 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-3H]+, Rule of HR True", "90.04643": "Theoretical m/z 90.046401, Mass diff 0 (0.33 ppm), SMILES *C=1C=CC=CC1C(*)*, Annotation [C7H8-2H]+, Rule of HR False", "118.04131": "Theoretical m/z 118.041319, Mass diff 0 (0.08 ppm), SMILES *OC=1C=CC=CC1C=C*, Annotation [C8H8O-2H]+, Rule of HR False", "146.03621": "Theoretical m/z 146.036225, Mass diff 0 (0.1 ppm), SMILES O=C1OC=2C=CC=CC2C=C1, Annotation [C9H6O2]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[89.0386, 0.4870012773407293], [90.04643, 0.3448134504394033], [118.04131, 1.0], [146.03621, 0.585238617405628]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H16", "inchikey": "XMGQYMWWDOXHJM-UHFFFAOYSA-N", "smiles": "CC1=CCC(CC1)C(=C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Limonene", "retention_time": null, "retention_index": 1032.9, "precursor_mz": 136.1247, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "135.117424", "peak_comments": {"77.03864": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "91.0543": "Theoretical m/z 91.054229, Mass diff 0 (0.78 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-5H]+, Rule of HR True", "92.06211": "Theoretical m/z 92.062054, Mass diff 0 (0.61 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-4H]+, Rule of HR False", "93.06995": "Theoretical m/z 93.069879, Mass diff 0 (0.76 ppm), SMILES *C(*)=CCC(*)C(=C)C, Annotation [C7H12-3H]+, Rule of HR True", "94.07774": "Theoretical m/z 94.077704, Mass diff 0 (0.38 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-2H]+, Rule of HR False", "95.08557": "Theoretical m/z 95.085529, Mass diff 0 (0.43 ppm), SMILES *C1CC=C(C)CC1, Annotation [C7H12-H]+, Rule of HR True", "105.06997": "Theoretical m/z 105.069879, Mass diff 0 (0.87 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-3H]+, Rule of HR True", "107.08558": "Theoretical m/z 107.085529, Mass diff 0 (0.48 ppm), SMILES *C1=CCC(C(*)=C)CC1, Annotation [C8H12-H]+, Rule of HR True", "121.10121": "Theoretical m/z 121.101177, Mass diff 0 (0.27 ppm), SMILES *C1=CCC(C(=C)C)CC1, Annotation [C9H14-H]+, Rule of HR True"}, "num_peaks": "11", "peaks_json": [[77.03864, 0.32255587786324036], [79.0417, 0.7359610110090299], [80.04501, 0.14367685985362702], [91.0543, 0.7038486937777477], [92.06211, 0.3941772703044063], [93.06995, 1.0], [94.07774, 0.5305811253970546], [95.08557, 0.1434212179350485], [105.06997, 0.120635293635408], [107.08558, 0.2317084217741205], [121.10121, 0.24485442413059452]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "JRJBVWJSTHECJK-LUAWRHEFSA-N", "smiles": "CC1=CCCC(C1/C=C(/C)\\C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Isomethyl-alpha-ionone", "retention_time": null, "retention_index": 1479.9, "precursor_mz": 206.1664, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "205.15912400000002", "peak_comments": {"79.05421": "Theoretical m/z 79.054229, Mass diff 0 (0.24 ppm), SMILES *CCC=C(C)C(*)*, Annotation [C6H12-5H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054229, Mass diff 0 (0.21 ppm), SMILES *C=C(C)C(*)C=C(*)C, Annotation [C7H12-5H]+, Rule of HR True", "105.06989": "Theoretical m/z 105.069877, Mass diff 0 (0.13 ppm), SMILES *C(=CC(*)C(=CC*)C)C, Annotation [C8H14-5H]+, Rule of HR True", "107.08549": "Theoretical m/z 107.085527, Mass diff 0 (0.34 ppm), SMILES *C1=CCCC(C)(C)C1*, Annotation [C8H14-3H]+, Rule of HR True", "123.08036": "Theoretical m/z 123.080438, Mass diff 0 (0.63 ppm), SMILES *C(C=C(C(=O)C)C)C(*)(*)C, Annotation [C8H14O-3H]+, Rule of HR True", "135.08035": "Theoretical m/z 135.080438, Mass diff 0 (0.65 ppm), SMILES *C=C(C)C(*)C=C(C(=O)C)C, Annotation [C9H14O-3H]+, Rule of HR True"}, "num_peaks": "7", "peaks_json": [[79.05421, 0.14229954294402963], [91.05421, 0.319914518209734], [105.06989, 0.14183770259524306], [107.08549, 0.5066771645246941], [123.08036, 0.15018819003067244], [135.08035, 1.0], [150.10378, 0.1850430251355921]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "NSSHGPBKKVJJMM-PKNBQFBNSA-N", "smiles": "CC1=C(C(CCC1)(C)C)/C=C(\\C)/C(=O)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "delta-Iraldeine", "retention_time": null, "retention_index": 1500.3, "precursor_mz": 205.15871, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "204.15143400000002", "peak_comments": {"176.11955": "Theoretical m/z 176.119574, Mass diff 0 (0.14 ppm), SMILES *C(=O)C(*)=CC1=C(C)CCCC1(C)C, Annotation [C12H18O-2H]+, Rule of HR False", "191.14296": "Theoretical m/z 191.143039, Mass diff 0 (0.42 ppm), SMILES *C(=CC1=C(C)CCCC1(C)C)C(=O)C, Annotation [C13H20O-H]+, Rule of HR True"}, "num_peaks": "3", "peaks_json": [[176.11955, 0.11381433734092396], [191.14296, 1.0], [192.14627, 0.13017957564307234]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H10O2", "inchikey": "ZMQAAUBTXCXRIC-UHFFFAOYSA-N", "smiles": "C=CCC1=CC2=C(C=C1)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Safrole", "retention_time": null, "retention_index": 1296.0, "precursor_mz": 162.06741, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "161.060134", "peak_comments": {"77.0386": "Theoretical m/z 77.038578, Mass diff 0 (0.29 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6-H]+, Rule of HR True", "78.04645": "Theoretical m/z 78.046403, Mass diff 0 (0.61 ppm), SMILES *C1=CC=C(*)C(*)=C1, Annotation [C6H6]+, Rule of HR False", "103.05426": "Theoretical m/z 103.054223, Mass diff 0 (0.36 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-3H]+, Rule of HR True", "104.06206": "Theoretical m/z 104.062048, Mass diff 0 (0.11 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-2H]+, Rule of HR False", "105.06993": "Theoretical m/z 105.069873, Mass diff 0 (0.54 ppm), SMILES *C1=CC=C(C=C1*)CC(*)*, Annotation [C8H10-H]+, Rule of HR True", "131.04918": "Theoretical m/z 131.049142, Mass diff 0 (0.29 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-3H]+, Rule of HR True", "132.05696": "Theoretical m/z 132.056967, Mass diff 0 (0.05 ppm), SMILES *OC1=CC(=CC=C1*)CC=C, Annotation [C9H10O-2H]+, Rule of HR False", "135.04404": "Theoretical m/z 135.044056, Mass diff 0 (0.12 ppm), SMILES *CC1=CC=C2OCOC2=C1, Annotation [C8H8O2-H]+, Rule of HR True", "161.05968": "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2", "162.06741": "Theoretical m/z 162.067536, Mass diff 0 (0.78 ppm), SMILES O1C2=CC=C(C=C2OC1)CC=C, Annotation [C10H10O2]+, Rule of HR False"}, "num_peaks": "11", "peaks_json": [[77.0386, 0.3248874952431303], [78.04645, 0.28926145004428394], [103.05426, 0.5039545514268339], [104.06206, 0.49785614516618326], [105.06993, 0.1084593602283411], [131.04918, 0.7429122286952542], [132.05696, 0.40188961593438544], [135.04404, 0.34041972120841657], [161.05968, 0.3536892238065684], [162.06741, 1.0], [163.07077, 0.10880404704966243]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H22O", "inchikey": "MIZGSAALSYARKU-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Cashmeran", "retention_time": null, "retention_index": 1493.7, "precursor_mz": 206.16634, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "205.159064", "peak_comments": {"77.03856": "Theoretical m/z 77.038579, Mass diff 0 (0.24 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-7H]+, Rule of HR True", "79.05422": "Theoretical m/z 79.054229, Mass diff 0 (0.11 ppm), SMILES C=C(C)C(C)C, Annotation [C6H12-5H]+, Rule of HR True", "91.05421": "Theoretical m/z 91.054227, Mass diff 0 (0.18 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-7H]+, Rule of HR True", "92.06203": "Theoretical m/z 92.062052, Mass diff 0 (0.24 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-6H]+, Rule of HR False", "93.06989": "Theoretical m/z 93.069877, Mass diff 0 (0.14 ppm), SMILES C=C(CC)C(C)C, Annotation [C7H14-5H]+, Rule of HR True", "105.06986": "Theoretical m/z 105.069875, Mass diff 0 (0.14 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-7H]+, Rule of HR True", "107.08548": "Theoretical m/z 107.085525, Mass diff 0 (0.42 ppm), SMILES C=C(CCC)C(C)C, Annotation [C8H16-5H]+, Rule of HR True", "119.08548": "Theoretical m/z 119.085525, Mass diff 0 (0.37 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-5H]+, Rule of HR True", "121.10109": "Theoretical m/z 121.101175, Mass diff 0 (0.7 ppm), SMILES C1=CC(C)(C)CC1(C)C, Annotation [C9H16-3H]+, Rule of HR True", "133.1011": "Theoretical m/z 133.10118, Mass diff 0 (0.6 ppm), SMILES C1=C(C)C(C)(C)CC1(C)C, Annotation [C10H18-5H]+, Rule of HR True", "135.08037": "Theoretical m/z 135.080438, Mass diff 0 (0.5 ppm), SMILES O=C1C=C(CCC1)C(C)C, Annotation [C9H14O-3H]+, Rule of HR True", "149.09595": "Theoretical m/z 149.096094, Mass diff 0 (0.96 ppm), SMILES O=C1C=C(CCC1)C(C)(C)C, Annotation [C10H16O-3H]+, Rule of HR True", "163.11159": "Theoretical m/z 163.111749, Mass diff 0 (0.97 ppm), SMILES O=C1C=C(CCC1)C(C)(C)CC, Annotation [C11H18O-3H]+, Rule of HR True", "173.13232": "Theoretical m/z 173.133026, Mass diff 0 (0 ppm), Formula C13H17", "191.14282": "Theoretical m/z 191.143045, Mass diff 0 (1.18 ppm), SMILES O=CC1=C(CC)C(C)(C)C(C)C1(C)C, Annotation [C13H22O-3H]+, Rule of HR True", "206.16634": "Theoretical m/z 206.16652, Mass diff 0 (0.87 ppm), SMILES O=C1C2=C(CCC1)C(C)(C)C(C)C2(C)C, Annotation [C14H22O]+, Rule of HR False"}, "num_peaks": "18", "peaks_json": [[77.03856, 0.1141222566136305], [79.05422, 0.15491278409023013], [91.05421, 0.48464569043732547], [92.06203, 0.12381189997513202], [93.06989, 0.15769115481127444], [105.06986, 0.22726797025855275], [107.08548, 0.4077774757505771], [119.08548, 0.19963438915529758], [121.10109, 0.38936963764576604], [133.1011, 0.14983245876123258], [135.08037, 0.2753259975524476], [149.09595, 0.18021145454021725], [163.11159, 0.6988833812600606], [164.11935, 0.14881578992055705], [173.13232, 0.21249127199391496], [191.14282, 1.0], [192.14613, 0.14205363709582775], [206.16634, 0.5569541469459746]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "IKTHMQYJOWTSJO-UHFFFAOYSA-N", "smiles": "CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Celestolide", "retention_time": null, "retention_index": 1696.1, "precursor_mz": 244.181, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "243.17372400000002", "peak_comments": {"128.06143": "Theoretical m/z 128.062044, Mass diff 0.001 (4.8 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-6H]+, Rule of HR False", "131.08493": "Theoretical m/z 131.085519, Mass diff 0.001 (4.49 ppm), SMILES C1=CC=C(C=C1)C(C)(C)C, Annotation [C10H14-3H]+, Rule of HR True", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.181": "Theoretical m/z 244.18216, Mass diff 0.001 (4.75 ppm), SMILES O=C(C=1C=C(C=C2C=1CCC2(C)C)C(C)(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[128.06143, 0.12371599499868], [131.08493, 0.12904198125290134], [173.09522, 0.45909119459511977], [229.15759, 1.0], [230.16087, 0.17592855895050794], [244.181, 0.4523661317596579]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H24O", "inchikey": "VDBHOHJWUDKDRW-UHFFFAOYSA-N", "smiles": "CC1C(C2=C(C1(C)C)C=C(C(=C2)C)C(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Phantolide", "retention_time": null, "retention_index": 1737.4, "precursor_mz": 244.18102, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "243.173744", "peak_comments": {"145.10046": "Theoretical m/z 145.101725, Mass diff 0.001 (0 ppm), Formula C11H13", "229.15759": "Theoretical m/z 229.158695, Mass diff 0.001 (4.82 ppm), SMILES O=CC1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C, Annotation [C16H22O-H]+, Rule of HR True", "244.18102": "Theoretical m/z 244.18216, Mass diff 0.001 (4.67 ppm), SMILES O=C(C1=CC2=C(C=C1C)C(C)(C)C(C)C2(C)C)C, Annotation [C17H24O]+, Rule of HR False"}, "num_peaks": "5", "peaks_json": [[145.10046, 0.11810808235029101], [187.14716, 0.18011601567990204], [229.15759, 1.0], [230.16087, 0.1742571347982541], [244.18102, 0.1301659539730184]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H28N2O3", "inchikey": "NWUWYYSKZYIQAE-WMCAAGNKSA-N", "smiles": "CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Iprovalicarb isomer 2", "retention_time": null, "retention_index": 2205.1, "precursor_mz": 320.98029, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "319.97301400000003", "peak_comments": {"72.08071": "Theoretical m/z 72.080772, Mass diff 0 (-0.87 ppm), SMILES CC=[N+](C)C, Annotation [C4H10N]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054226, Mass diff 0 (0.28 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "98.05999": "Theoretical m/z 98.060037, Mass diff 0 (0.48 ppm), SMILES O=C(N)CC(C)C, Annotation [C5H11NO-3H]+, Rule of HR True", "116.07054": "Theoretical m/z 116.070606, Mass diff 0 (0.57 ppm), SMILES O=C(OC(C)C)NC, Annotation [C5H11NO2-H]+, Rule of HR True", "117.06978": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "119.08544": "Theoretical m/z 119.085529, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1C)CC, Annotation [C9H12-H]+, Rule of HR True", "120.08067": "Theoretical m/z 120.080776, Mass diff 0 (0.88 ppm), SMILES NCC1=CC=C(C=C1)C, Annotation [C8H11N-H]+, Rule of HR True", "134.09628": "Theoretical m/z 134.096424, Mass diff 0 (1.07 ppm), SMILES NC(C1=CC=C(C=C1)C)C, Annotation [C9H13N-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[72.08071, 0.22587526919209258], [91.0542, 0.22427271509295071], [98.05999, 0.43331789292910683], [116.07054, 0.9714509082687742], [117.06978, 0.2333563734106343], [119.08544, 0.5147344085538571], [120.08067, 0.1344525152380423], [134.09628, 1.0], [135.09959, 0.10297833598370346]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H13NO2", "inchikey": "VXPLXMJHHKHSOA-UHFFFAOYSA-N", "smiles": "CC(C)OC(=O)NC1=CC=CC=C1", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Propham", "retention_time": null, "retention_index": 1428.8, "precursor_mz": 179.09396, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "178.08668400000002", "peak_comments": {"93.05727": "Theoretical m/z 93.057297, Mass diff 0 (0.3 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N]+, Rule of HR False", "120.08067": "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N", "179.09396": "Theoretical m/z 179.094086, Mass diff 0 (0.71 ppm), SMILES O=C(OC(C)C)NC1=CC=CC=C1, Annotation [C10H13NO2]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[93.05727, 1.0], [120.08067, 0.28110377876761655], [137.04703, 0.6101439390017424], [179.09396, 0.2754030792456191]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO3", "inchikey": "ISRUGXGCCGIOQO-UHFFFAOYSA-N", "smiles": "CC(C)OC1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Propoxur", "retention_time": null, "retention_index": 1588.6, "precursor_mz": 166.07762, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "165.070344", "peak_comments": {"110.03617": "Theoretical m/z 110.036233, Mass diff 0 (0.57 ppm), SMILES OC1=CC=CC=C1(O), Annotation [C6H6O2]+, Rule of HR False", "152.08307": "Theoretical m/z 152.083176, Mass diff 0 (0.7 ppm), SMILES OC1=CC=CC=C1(OC(C)C), Annotation [C9H12O2]+, Rule of HR False"}, "num_peaks": "2", "peaks_json": [[110.03617, 1.0], [152.08307, 0.11632995188805319]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H18ClN3O4", "inchikey": "HZRSNVGNWUDEFX-UHFFFAOYSA-N", "smiles": "COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pyraclostrobin", "retention_time": null, "retention_index": 2964.2, "precursor_mz": 387.39896, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "386.391684", "peak_comments": {"132.0443": "Theoretical m/z 132.044397, Mass diff 0 (0.73 ppm), SMILES N=COCC=1C=CC=CC=1, Annotation [C8H9NO-3H]+, Rule of HR True", "164.0705": "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES O=C(OC)NC1=CC=CC=C1C, Annotation [C9H11NO2-H]+, Rule of HR True"}, "num_peaks": "2", "peaks_json": [[132.0443, 1.0], [164.0705, 0.23821040320087175]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H16ClNOS", "inchikey": "QHTQREMOGMZHJV-UHFFFAOYSA-N", "smiles": "CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Thiobencarb", "retention_time": null, "retention_index": 1957.0, "precursor_mz": 257.06329, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "256.056014", "peak_comments": {"72.04432": "Theoretical m/z 72.044388, Mass diff 0 (-0.94 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "89.03851": "Theoretical m/z 89.038575, Mass diff 0 (0.74 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-3H]+, Rule of HR True", "100.0756": "Theoretical m/z 100.075687, Mass diff 0 (0.87 ppm), SMILES O=CN(CC)CC, Annotation [C5H11NO-H]+, Rule of HR True", "125.01517": "Theoretical m/z 125.015255, Mass diff 0 (0.68 ppm), SMILES C=1C=C(C=CC=1C)Cl, Annotation [C7H7Cl-H]+, Rule of HR True", "257.06329": "Theoretical m/z 257.063569, Mass diff 0 (1.08 ppm), SMILES O=C(N(CC)CC)SCC1=CC=C(C=C1)Cl, Annotation [C12H16ClNOS]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[72.04432, 0.5929045335426067], [89.03851, 0.1614245767415413], [100.0756, 1.0], [125.01517, 0.4235410543437568], [127.01216, 0.13341118022531712], [257.06329, 0.1340559132429174]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H15NO2", "inchikey": "QBSJMKIUCUGGNG-UHFFFAOYSA-N", "smiles": "CC(C)C1=CC=CC=C1OC(=O)NC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Isoprocarb", "retention_time": null, "retention_index": 1511.8, "precursor_mz": 162.06744, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "161.06016400000001", "peak_comments": {"91.05419": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "93.06985": "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9", "121.06469": "Theoretical m/z 121.064792, Mass diff 0 (0.84 ppm), SMILES OC1=CC=CC=C1CC, Annotation [C8H10O-H]+, Rule of HR True", "136.08818": "Theoretical m/z 136.088273, Mass diff 0 (0.68 ppm), SMILES OC1=CC=CC=C1C(C)C, Annotation [C9H12O]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[91.05419, 0.1643406181642489], [93.06985, 0.11887193147785352], [121.06469, 1.0], [136.08818, 0.2587468224712209]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H10Cl2N2O2", "inchikey": "XKJMBINCVNINCA-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Linuron", "retention_time": null, "retention_index": 1954.1, "precursor_mz": 248.0112, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "247.003924", "peak_comments": {"69.06981": "Theoretical m/z 69.070425, Mass diff 0 (0 ppm), Formula C5H9", "70.07766": "Theoretical m/z 70.07825, Mass diff 0 (0 ppm), Formula C5H10", "71.08546": "Theoretical m/z 71.086075, Mass diff 0 (0 ppm), Formula C5H11", "72.98389": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "83.08545": "Theoretical m/z 83.086075, Mass diff 0 (0 ppm), Formula C6H11", "89.03851": "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5", "90.03379": "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N", "96.98391": "Theoretical m/z 96.984503, Mass diff 0 (0 ppm), Formula C5H2Cl", "99.04396": "Theoretical m/z 99.044604, Mass diff 0 (0 ppm), Formula C5H7O2", "108.98388": "Theoretical m/z 108.983957, Mass diff 0 (0.7 ppm), SMILES C=1C=CC(=CC=1)Cl, Annotation [C6H5Cl-3H]+, Rule of HR True", "123.99477": "Theoretical m/z 123.994851, Mass diff 0 (0.66 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-3H]+, Rule of HR True", "125.00257": "Theoretical m/z 125.002676, Mass diff 0 (0.85 ppm), SMILES NC=1C=CC=C(C=1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "132.9605": "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2", "158.96364": "Theoretical m/z 158.963706, Mass diff 0 (0.41 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-2H]+, Rule of HR False", "159.97142": "Theoretical m/z 159.971531, Mass diff 0 (0.69 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True", "160.9792": "Theoretical m/z 160.979356, Mass diff 0 (0.97 ppm), SMILES NC=1C=CC(=C(C=1)Cl)Cl, Annotation [C6H5Cl2N]+, Rule of HR False", "172.96663": "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2", "187.96631": "Theoretical m/z 187.966449, Mass diff 0 (0.74 ppm), SMILES O=CNC=1C=CC(=C(C=1)Cl)Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True", "248.0112": "Theoretical m/z 248.011384, Mass diff 0 (0.74 ppm), SMILES O=C(NC=1C=CC(=C(C=1)Cl)Cl)N(OC)C, Annotation [C9H10Cl2N2O2]+, Rule of HR False"}, "num_peaks": "34", "peaks_json": [[69.06981, 0.429597513009656], [70.07766, 0.16370099857900122], [71.08546, 0.30060809879232425], [72.98389, 0.10070869802286485], [83.08545, 0.3575045155336436], [84.09332, 0.17147977172565787], [85.1011, 0.5662371800068036], [89.03851, 0.14934378401372916], [90.03379, 0.16042909867384994], [96.98391, 0.17962054967918406], [97.10112, 0.1751497037103241], [98.98093, 0.11704810541579976], [99.04396, 0.11865270471285225], [108.98388, 0.18314879748585064], [111.11673, 0.196697130497017], [123.99477, 0.5673512541301458], [125.00257, 0.7076934162237737], [125.99178, 0.24530969944247796], [127.01214, 0.23040584029802869], [132.9605, 0.6002860704014478], [133.01334, 0.26527054056844107], [134.9575, 0.37286945448473724], [158.96364, 0.17669090886416403], [159.97142, 1.0], [160.9792, 0.3223259622919165], [161.96841, 0.6175594155544978], [162.97624, 0.13768168657519897], [163.96542, 0.12257032419695556], [172.96663, 0.1261259388741893], [186.95848, 0.4502044201306543], [187.96631, 0.10867696076699292], [188.95548, 0.2970642622619169], [248.0112, 0.7190828842048815], [250.00818, 0.4528794451245747]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11BrN2O2", "inchikey": "WLFDQEVORAMCIM-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Br)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Metobromuron", "retention_time": null, "retention_index": 1843.9, "precursor_mz": 257.99976, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "256.992484", "peak_comments": {"90.03382": "Theoretical m/z 90.033822, Mass diff 0 (0.03 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "116.93333": "Theoretical m/z 116.933987, Mass diff 0 (0 ppm), Formula C3H2Br", "142.949": "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br", "169.95987": "Theoretical m/z 169.95998, Mass diff 0 (0.65 ppm), SMILES NC1=CC=C(C=C1)Br, Annotation [C6H6BrN-H]+, Rule of HR True", "197.95477": "Theoretical m/z 197.954898, Mass diff 0 (0.65 ppm), SMILES O=CNC1=CC=C(C=C1)Br, Annotation [C7H6BrNO-H]+, Rule of HR True", "257.99976": "Theoretical m/z 257.999848, Mass diff 0 (0.34 ppm), SMILES O=C(NC1=CC=C(C=C1)Br)N(OC)C, Annotation [C9H11BrN2O2]+, Rule of HR False"}, "num_peaks": "17", "peaks_json": [[90.03382, 0.3274161193908541], [91.04161, 0.8064018946724378], [116.93333, 0.10693448908151358], [118.9313, 0.11244330789518343], [142.949, 0.24868779860601298], [144.94694, 0.25042905947078464], [168.95209, 0.19387580398087417], [169.95987, 1.0], [170.95, 0.3551972732852014], [171.95775, 0.9920195502862215], [172.96568, 0.15721563074658418], [196.94698, 0.38548335934092853], [197.95477, 0.11785504506582549], [198.94492, 0.39930996776362654], [199.95273, 0.1183248374352836], [257.99976, 0.8012772632910602], [259.99765, 0.785952286253879]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C9H11ClN2O2", "inchikey": "LKJPSUCKSLORMF-UHFFFAOYSA-N", "smiles": "CN(C(=O)NC1=CC=C(C=C1)Cl)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Monolinuron", "retention_time": null, "retention_index": 1705.3, "precursor_mz": 214.05022, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "213.042944", "peak_comments": {"72.98392": "Theoretical m/z 72.984503, Mass diff 0 (0 ppm), Formula C3H2Cl", "75.02291": "Theoretical m/z 75.022928, Mass diff 0 (0.23 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-3H]+, Rule of HR True", "90.03381": "Theoretical m/z 90.033822, Mass diff 0 (0.14 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-3H]+, Rule of HR True", "98.99955": "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl", "125.00259": "Theoretical m/z 125.002676, Mass diff 0 (0.69 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-2H]+, Rule of HR False", "126.01041": "Theoretical m/z 126.010502, Mass diff 0 (0.73 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN-H]+, Rule of HR True", "127.01817": "Theoretical m/z 127.018327, Mass diff 0 (1.23 ppm), SMILES NC1=CC=C(C=C1)Cl, Annotation [C6H6ClN]+, Rule of HR False", "154.00523": "Theoretical m/z 154.00542, Mass diff 0 (1.24 ppm), SMILES O=CNC1=CC=C(C=C1)Cl, Annotation [C7H6ClNO-H]+, Rule of HR True", "214.05022": "Theoretical m/z 214.050355, Mass diff 0 (0.63 ppm), SMILES O=C(NC1=CC=C(C=C1)Cl)N(OC)C, Annotation [C9H11ClN2O2]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[72.98392, 0.10535490417145596], [75.02291, 0.14299648086462505], [90.03381, 0.3275971793171094], [98.99955, 0.5958452378480302], [100.99663, 0.19381221750316877], [125.00259, 0.22193191289417227], [126.01041, 1.0], [127.01817, 0.21839547296601264], [128.00742, 0.32852521232686793], [152.99745, 0.286286324801985], [154.00523, 0.10043379461164714], [214.05022, 0.6355426972546021], [216.04733, 0.2031319409071902]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C11H18N4O2", "inchikey": "YFGYUFNIOHWBOB-UHFFFAOYSA-N", "smiles": "CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Pirimicarb", "retention_time": null, "retention_index": 1829.6, "precursor_mz": 238.1422, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "237.134924", "peak_comments": {"72.04431": "Theoretical m/z 72.044388, Mass diff 0 (-1.08 ppm), SMILES CN(C)C#[O+], Annotation [C3H6NO]+, Rule of HR True", "166.09738": "Theoretical m/z 166.097492, Mass diff 0 (0.67 ppm), SMILES OC1=NC(=NC(=C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True", "238.1422": "Theoretical m/z 238.142426, Mass diff 0 (0.95 ppm), SMILES O=C(OC1=NC(=NC(=C1C)C)N(C)C)N(C)C, Annotation [C11H18N4O2]+, Rule of HR False"}, "num_peaks": "3", "peaks_json": [[72.04431, 0.11150547642532231], [166.09738, 1.0], [238.1422, 0.1533218087132717]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H23NO3", "inchikey": "CJPQIRJHIZUAQP-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benalaxyl", "retention_time": null, "retention_index": 2388.6, "precursor_mz": 325.16748, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "324.160204", "peak_comments": {"91.05426": "Theoretical m/z 91.054226, Mass diff 0 (0.38 ppm), SMILES C1=CC=C(C=C1)C, Annotation [C7H8-H]+, Rule of HR True", "148.11203": "Theoretical m/z 148.112079, Mass diff 0 (0.33 ppm), SMILES C1=CC(=C(NCC)C(=C1)C)C, Annotation [C10H15N-H]+, Rule of HR True", "176.10707": "Theoretical m/z 176.106983, Mass diff 0 (0.5 ppm), SMILES O=CC(NC1=C(C=CC=C1C)C)C, Annotation [C11H15NO-H]+, Rule of HR True", "204.10211": "Theoretical m/z 204.101902, Mass diff 0 (1.02 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C=O)C, Annotation [C12H15NO2-H]+, Rule of HR True", "206.11768": "Theoretical m/z 206.117557, Mass diff 0 (0.6 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2-H]+, Rule of HR True", "207.12549": "Theoretical m/z 207.125382, Mass diff 0 (0.52 ppm), SMILES O=C(OC)C(NC1=C(C=CC=C1C)C)C, Annotation [C12H17NO2]+, Rule of HR False", "234.11256": "Theoretical m/z 234.112476, Mass diff 0 (0.36 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)C(C(=O)OC)C, Annotation [C13H17NO3-H]+, Rule of HR True", "266.15402": "Theoretical m/z 266.153949, Mass diff 0 (0.27 ppm), SMILES O=C(N(C1=C(C=CC=C1C)C)CC)CC2=CC=CC=C2, Annotation [C18H21NO-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[91.05426, 0.22138271111950902], [148.11203, 1.0], [149.11537, 0.1093025842571651], [176.10707, 0.25571026608033676], [204.10211, 0.12276655701565245], [206.11768, 0.21344870912053093], [207.12549, 0.11449717796185789], [234.11256, 0.1012714124651347], [266.15402, 0.10359642405908875]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H18ClNO5", "inchikey": "BZMIHNKNQJJVRO-UHFFFAOYSA-N", "smiles": "CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Benzoximate", "retention_time": null, "retention_index": 1925.6, "precursor_mz": 344.98682, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "343.97954400000003", "peak_comments": {"140.97365": "Theoretical m/z 140.974332, Mass diff 0 (0 ppm), Formula C6H2ClO2", "183.99214": "Theoretical m/z 183.994915, Mass diff 0.002 (0 ppm), Formula C14O", "199.01553": "Theoretical m/z 199.015649, Mass diff 0 (0.6 ppm), SMILES OCC1=C(OC)C=CC(=C1(OC))Cl, Annotation [C9H11ClO3-3H]+, Rule of HR True", "201.01256": "Theoretical m/z 201.010717, Mass diff -0.002 (0 ppm), Formula C12H6ClO"}, "num_peaks": "6", "peaks_json": [[140.97365, 0.10227554773894681], [183.99214, 0.3394309021913436], [185.98914, 0.1020113493797883], [199.01553, 1.0], [200.01884, 0.10184204428449267], [201.01256, 0.3140141716969388]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H12Cl2N2O", "inchikey": "WYEMLYFITZORAB-UHFFFAOYSA-N", "smiles": "C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Boscalid", "retention_time": null, "retention_index": 2830.2, "precursor_mz": 342.03207, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "341.024794", "peak_comments": {"111.99476": "Theoretical m/z 111.994854, Mass diff 0 (0.84 ppm), SMILES N1=CC=CC=C1Cl, Annotation [C5H4ClN-H]+, Rule of HR True", "139.98964": "Theoretical m/z 139.989765, Mass diff 0 (0.89 ppm), SMILES O=CC=1C=CC=NC=1Cl, Annotation [C6H4ClNO-H]+, Rule of HR True", "166.06508": "Theoretical m/z 166.065118, Mass diff 0 (0.23 ppm), SMILES NC1=CC=CC=C1C2=CC=CC=C2, Annotation [C12H11N-3H]+, Rule of HR True", "204.03365": "Theoretical m/z 204.03468, Mass diff 0 (0 ppm), Formula C9H12Cl2N", "307.06305": "Theoretical m/z 307.063282, Mass diff 0 (0.75 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C3=CN=CC=C3, Annotation [C18H13ClN2O-H]+, Rule of HR True", "342.03207": "Theoretical m/z 342.032105, Mass diff 0 (0.1 ppm), SMILES O=C(NC2=CC=CC=C2(C1=CC=C(C=C1)Cl))C=3C=CC=NC=3Cl, Annotation [C18H12Cl2N2O]+, Rule of HR False"}, "num_peaks": "10", "peaks_json": [[111.99476, 0.3160822892636347], [113.99184, 0.12400786728746356], [139.98964, 1.0], [141.98671, 0.3051085037835564], [166.06508, 0.11609455578038365], [167.07283, 0.14631701355122276], [204.03365, 0.1062940767850939], [307.06305, 0.13979341011406635], [342.03207, 0.4581508119249985], [344.02899, 0.2984238654054973]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C20H18ClF3N2O6", "inchikey": "JEDYYFXHPAIBGR-UHFFFAOYSA-N", "smiles": "CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Butafenacil", "retention_time": null, "retention_index": 2741.7, "precursor_mz": 474.08041, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "473.073134", "peak_comments": {"179.98451": "Theoretical m/z 179.984689, Mass diff 0 (1 ppm), SMILES O=CNC=1C=CC(=C(C=O)C=1)Cl, Annotation [C8H6ClNO2-3H]+, Rule of HR True", "181.98148": "Theoretical m/z 181.982037, Mass diff 0 (0 ppm), Formula C5H3ClF2NO2", "331.00891": "Theoretical m/z 331.009174, Mass diff 0 (0.8 ppm), SMILES O=CC=1C=C(C=CC=1Cl)N2C(=O)C=C(N(C2(=O))C)C(F)(F)F, Annotation [C13H8ClF3N2O3-H]+, Rule of HR True"}, "num_peaks": "5", "peaks_json": [[179.98451, 0.37049869248193085], [181.98148, 0.11965460952179899], [331.00891, 1.0], [332.0123, 0.13923764545821748], [333.00571, 0.32110895205296974]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C15H17ClN4", "inchikey": "HZJKXKUJVSEEFU-UHFFFAOYSA-N", "smiles": "CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Myclobutanil", "retention_time": null, "retention_index": 2197.7, "precursor_mz": 288.11359, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "287.106314", "peak_comments": {"82.03995": "Theoretical m/z 82.039974, Mass diff 0 (0.29 ppm), SMILES N=1C=NN(C=1)C, Annotation [C3H5N3-H]+, Rule of HR True", "125.0152": "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl", "128.04938": "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N", "137.0152": "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl", "150.01045": "Theoretical m/z 150.010502, Mass diff 0 (0.34 ppm), SMILES N#CCC1=CC=C(C=C1)Cl, Annotation [C8H6ClN-H]+, Rule of HR True", "164.026": "Theoretical m/z 164.026157, Mass diff 0 (0.96 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)C, Annotation [C9H8ClN-H]+, Rule of HR True", "179.06207": "Theoretical m/z 179.062204, Mass diff 0 (0.75 ppm), SMILES C=1C=C(C=CC=1CCCCC)Cl, Annotation [C11H15Cl-3H]+, Rule of HR True", "206.07307": "Theoretical m/z 206.073108, Mass diff 0 (0.19 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)CCCC, Annotation [C12H14ClN-H]+, Rule of HR True", "245.05876": "Theoretical m/z 245.058857, Mass diff 0 (0.39 ppm), SMILES N#CC(C1=CC=C(C=C1)Cl)(C)CN2N=CN=C2, Annotation [C12H11ClN4-H]+, Rule of HR True"}, "num_peaks": "16", "peaks_json": [[82.03995, 0.1146431042219639], [125.0152, 0.2626570540410046], [127.01221, 0.10794490477356834], [128.04938, 0.16740667542899787], [137.0152, 0.161972384205126], [150.01045, 0.5049080294895553], [152.03859, 0.470306270279257], [154.03566, 0.10749242930383439], [163.01825, 0.1302588500595169], [164.026, 0.14877878559820573], [179.02441, 1.0], [179.06207, 0.30353192723485456], [180.0277, 0.1128520078818985], [181.02135, 0.3269512460383307], [206.07307, 0.10884834262370184], [245.05876, 0.20821515796837928]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H18N2O4", "inchikey": "UWVQIROCRJWDKL-UHFFFAOYSA-N", "smiles": "CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Oxadixyl", "retention_time": null, "retention_index": 2295.7, "precursor_mz": 278.12595, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "277.118674", "peak_comments": {"77.03852": "Theoretical m/z 77.039125, Mass diff 0 (0 ppm), Formula C6H5", "91.05418": "Theoretical m/z 91.054226, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC=1)C, Annotation [C7H8-H]+, Rule of HR True", "103.05415": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "105.06986": "Theoretical m/z 105.069873, Mass diff 0 (0.13 ppm), SMILES C1=CC(=CC(=C1)C)C, Annotation [C8H10-H]+, Rule of HR True", "117.06985": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "118.0651": "Theoretical m/z 118.065126, Mass diff 0 (0.22 ppm), SMILES NC1=C(C=CC=C1C)C, Annotation [C8H11N-3H]+, Rule of HR True", "131.07288": "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N", "132.08066": "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N", "163.09906": "Theoretical m/z 163.099168, Mass diff 0 (0.66 ppm), SMILES O=C(NC1=C(C=CC=C1C)C)C, Annotation [C10H13NO]+, Rule of HR False", "233.09195": "Theoretical m/z 233.092075, Mass diff 0 (0.54 ppm), SMILES O=CN(C1=C(C=CC=C1C)C)N2C(=O)OCC2, Annotation [C12H14N2O3-H]+, Rule of HR True"}, "num_peaks": "12", "peaks_json": [[77.03852, 0.13491172110709232], [91.05418, 0.43739512183683593], [103.05415, 0.13115067055422935], [105.06986, 0.3145969532611619], [117.06985, 0.11243884402649401], [118.0651, 0.23552649889106986], [120.05232, 0.3526092775444884], [131.07288, 0.12458339540776286], [132.08066, 1.0], [133.08403, 0.1736467175870348], [163.09906, 0.29109583512344017], [233.09195, 0.19269210401593476]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C18H16F3NO4", "inchikey": "IBSNKSODLGJUMQ-SDNWHVSQSA-N", "smiles": "COC=C(C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)C(=O)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Picoxystrobin", "retention_time": null, "retention_index": 2105.4, "precursor_mz": 367.1023, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "366.095024", "peak_comments": {"103.05417": "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7", "115.05418": "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7", "117.06979": "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9", "129.03339": "Theoretical m/z 129.03404, Mass diff 0 (0 ppm), Formula C9H5O", "131.04907": "Theoretical m/z 131.049142, Mass diff 0 (0.55 ppm), SMILES O(C=CC=1C=CC=CC=1)C, Annotation [C9H10O-3H]+, Rule of HR True", "145.06473": "Theoretical m/z 145.064798, Mass diff 0 (0.47 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True", "146.07242": "Theoretical m/z 146.072623, Mass diff 0 (1.39 ppm), SMILES O(C=CC1=CC=CC=C1C)C, Annotation [C10H12O-2H]+, Rule of HR False", "173.05965": "Theoretical m/z 173.059701, Mass diff 0 (0.3 ppm), SMILES O=CC(=COC)C1=CC=CC=C1C, Annotation [C11H12O2-3H]+, Rule of HR True", "189.05454": "Theoretical m/z 189.05462, Mass diff 0 (0.42 ppm), SMILES O=C(O)C(=COC)C1=CC=CC=C1C, Annotation [C11H12O3-3H]+, Rule of HR True", "204.07812": "Theoretical m/z 204.078101, Mass diff 0 (0.09 ppm), SMILES O=C(OC)C(=COC)C1=CC=CC=C1C, Annotation [C12H14O3-2H]+, Rule of HR False", "303.05005": "Theoretical m/z 303.050152, Mass diff 0 (0.34 ppm), SMILES O=CC(=C)C1=CC=CC=C1COC=2N=C(C=CC=2)C(F)(F)F, Annotation [C16H12F3NO2-4H]+, Rule of HR False"}, "num_peaks": "14", "peaks_json": [[103.05417, 0.22464633654973182], [115.05418, 0.2668501365558012], [117.06979, 0.19116384963468105], [129.03339, 0.11717838827798473], [131.04907, 0.16890527657544951], [145.06473, 1.0], [146.06805, 0.13516674440333543], [146.07242, 0.2534622947443969], [172.0518, 0.1254837592791993], [173.05965, 0.23370146495144556], [189.05454, 0.15358406271761718], [204.07812, 0.17790941376202443], [303.05005, 0.411856858432362], [335.07614, 0.4918770105411724]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C19H30O5", "inchikey": "FIPWRIJSWJWJAI-UHFFFAOYSA-N", "smiles": "CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Piperonyl butoxide", "retention_time": null, "retention_index": 2431.9, "precursor_mz": 338.20828, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "337.201004", "peak_comments": {"119.08542": "Theoretical m/z 119.085529, Mass diff 0 (0.92 ppm), SMILES C=1C=CC(=CC=1)CCC, Annotation [C9H12-H]+, Rule of HR True", "131.04904": "Theoretical m/z 131.049148, Mass diff 0 (0.82 ppm), SMILES OC=1C=CC(=CC=1)CCC, Annotation [C9H12O-5H]+, Rule of HR True", "147.08028": "Theoretical m/z 147.080438, Mass diff 0 (1.07 ppm), SMILES O(C=1C=CC(=CC=1)CCC)C, Annotation [C10H14O-3H]+, Rule of HR True", "149.05957": "Theoretical m/z 149.059701, Mass diff 0 (0.88 ppm), SMILES OC=1C=CC(=CC=1(O))CCC, Annotation [C9H12O2-3H]+, Rule of HR True", "161.05957": "Theoretical m/z 161.059707, Mass diff 0 (0.85 ppm), SMILES OC1=CC=C(C(=C1)CO)CCC, Annotation [C10H14O2-5H]+, Rule of HR True", "176.08305": "Theoretical m/z 176.083182, Mass diff 0 (0.75 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-2H]+, Rule of HR False", "177.09068": "Theoretical m/z 177.091007, Mass diff 0 (1.85 ppm), SMILES O1C=2C=C(C(=CC=2(OC1))CCC)C, Annotation [C11H14O2-H]+, Rule of HR True"}, "num_peaks": "8", "peaks_json": [[118.07756, 0.10336478021372518], [119.08542, 0.12974179826433763], [131.04904, 0.1165863594791515], [147.08028, 0.11549313272147553], [149.05957, 0.21192795901079908], [161.05957, 0.1329130154446775], [176.08305, 1.0], [177.09068, 0.28225707695843666]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C10H19N5O", "inchikey": "BCQMBFHBDZVHKU-UHFFFAOYSA-N", "smiles": "CCNC1=NC(=NC(=N1)OC)NC(C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Terbumeton", "retention_time": null, "retention_index": 1721.0, "precursor_mz": 225.15813, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "224.150854", "peak_comments": {"111.05381": "Theoretical m/z 111.055838, Mass diff 0.001 (0 ppm), Formula C5H7N2O", "126.06599": "Theoretical m/z 126.066186, Mass diff 0 (1.56 ppm), SMILES N=C(N=COC)NCC, Annotation [C5H11N3O-3H]+, Rule of HR True", "154.07208": "Theoretical m/z 154.07233, Mass diff 0 (1.62 ppm), SMILES N=1C(=NC(=NC=1N)NC)OC, Annotation [C5H9N5O-H]+, Rule of HR True", "168.08786": "Theoretical m/z 168.087986, Mass diff 0 (0.75 ppm), SMILES N=1C(=NC(=NC=1N)NCC)OC, Annotation [C6H11N5O-H]+, Rule of HR True", "210.13466": "Theoretical m/z 210.134937, Mass diff 0 (1.32 ppm), SMILES N1=C(N=C(N=C1NC)NC(C)(C)C)OC, Annotation [C9H17N5O-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[111.05381, 0.1320447030548559], [126.06599, 0.15943206250305633], [141.06429, 0.16287312391443048], [154.07208, 0.5409097402780192], [168.08786, 0.19238015106006923], [169.09558, 0.9703220582537293], [170.09889, 0.11011684736634435], [210.13466, 1.0], [211.13805, 0.11438598953741325]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C23H22O6", "inchikey": "JUVIOZPCNVVQFO-HBGVWJBISA-N", "smiles": "CC(=C)C1CC2=C(O1)C=CC3=C2OC4COC5=CC(=C(C=C5C4C3=O)OC)OC", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Rotenone", "retention_time": null, "retention_index": 3213.7, "precursor_mz": 394.1413, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "393.134024", "peak_comments": {"95.08548": "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11", "177.05456": "Theoretical m/z 177.054626, Mass diff 0 (0.37 ppm), SMILES OC1=CC(OC)=C(OC)C=C1CC, Annotation [C10H14O3-5H]+, Rule of HR True", "191.07013": "Theoretical m/z 191.070276, Mass diff 0 (0.76 ppm), SMILES O(C=1C=C2OCCCC2(=CC=1(OC)))C, Annotation [C11H14O3-3H]+, Rule of HR True", "394.1413": "Theoretical m/z 394.141084, Mass diff 0 (0.55 ppm), SMILES O=C3C=5C=CC=1OC(C(=C)C)CC=1C=5(OC4COC2=CC(OC)=C(OC)C=C2C34), Annotation [C23H22O6]+, Rule of HR False"}, "num_peaks": "6", "peaks_json": [[95.08548, 0.17374795332297266], [177.05456, 0.20310229603941682], [191.07013, 0.5967481081795467], [192.07793, 1.0], [193.08139, 0.10202417831586139], [394.1413, 0.18223996385450283]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C14H14Cl2N2O", "inchikey": "PZBPKYOVPCNPJY-UHFFFAOYSA-N", "smiles": "C=CCOC(CN1C=CN=C1)C2=C(C=C(C=C2)Cl)Cl", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Enilconazole", "retention_time": null, "retention_index": 2158.3, "precursor_mz": 296.04837, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "295.041094", "peak_comments": {"158.97618": "Theoretical m/z 158.976276, Mass diff 0 (0.6 ppm), SMILES C1=CC(=C(C=C1Cl)Cl)C, Annotation [C7H6Cl2-H]+, Rule of HR True", "172.95552": "Theoretical m/z 172.955545, Mass diff 0 (0.14 ppm), SMILES OCC=1C=CC(=CC=1Cl)Cl, Annotation [C7H6Cl2O-3H]+, Rule of HR True", "215.00235": "Theoretical m/z 215.002491, Mass diff 0 (0.65 ppm), SMILES O(CC=C)CC=1C=CC(=CC=1Cl)Cl, Annotation [C10H10Cl2O-H]+, Rule of HR True"}, "num_peaks": "9", "peaks_json": [[158.97618, 0.20912055348292075], [160.97324, 0.127487536395986], [171.98398, 0.10908833040057844], [172.95552, 1.0], [173.95883, 0.14452908038919451], [174.95252, 0.6364357500451733], [176.94954, 0.1058126554053133], [215.00235, 0.44429322250835956], [216.9995, 0.294384250540701]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C8H6N2OS2", "inchikey": "UELITFHSCLAHKR-UHFFFAOYSA-N", "smiles": "CSC(=O)C1=C2C(=CC=C1)N=NS2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Acibenzolar-S-methyl", "retention_time": null, "retention_index": 1900.6, "precursor_mz": 189.06958, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "188.062304", "peak_comments": {"106.9949": "Theoretical m/z 106.994996, Mass diff 0 (0.9 ppm), SMILES C=1C=CC(=CC=1)S, Annotation [C6H6S-3H]+, Rule of HR True", "134.98975": "Theoretical m/z 134.989908, Mass diff 0 (1.17 ppm), SMILES O=C(C1=CC=CC=C1)S, Annotation [C7H6OS-3H]+, Rule of HR True", "138.9669": "Theoretical m/z 138.967617, Mass diff 0 (0 ppm), Formula C6H3S2", "152.98254": "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2", "166.96188": "Theoretical m/z 166.961984, Mass diff 0 (0.62 ppm), SMILES O=C(C=1C=CC=CC=1S)S, Annotation [C7H6OS2-3H]+, Rule of HR True", "180.97748": "Theoretical m/z 180.97764, Mass diff 0 (0.88 ppm), SMILES O=C(C=1C=CC=CC=1S)SC, Annotation [C8H8OS2-3H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[106.9949, 0.32495555626069583], [108.00269, 0.11435555241654409], [134.98975, 0.3732292876138588], [135.9976, 0.21920993697297164], [138.9669, 0.20580547659690668], [152.98254, 0.3157339139594683], [166.96188, 0.2043447842424354], [180.97748, 1.0], [181.98511, 0.5385390995154208], [182.97327, 0.1311729769327013]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H24N4O3S", "inchikey": "DSKJPMWIHSOYEA-UHFFFAOYSA-N", "smiles": "CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Bupirimate", "retention_time": null, "retention_index": 2206.2, "precursor_mz": 316.15631, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "315.14903400000003", "peak_comments": {"96.04433": "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO", "108.01128": "Theoretical m/z 108.011379, Mass diff 0 (0.92 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True", "109.076": "Theoretical m/z 109.076021, Mass diff 0 (0.19 ppm), SMILES N(=CNCC)C(=C)C, Annotation [C6H12N2-3H]+, Rule of HR True", "138.10248": "Theoretical m/z 138.102568, Mass diff 0 (0.63 ppm), SMILES N1=CC=C(N=C1NCC)C, Annotation [C7H11N3+H]+, Rule of HR True", "150.10251": "Theoretical m/z 150.102573, Mass diff 0 (0.42 ppm), SMILES N1=CC(=C(N=C1NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True", "164.08185": "Theoretical m/z 164.081842, Mass diff 0 (0.05 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-3H]+, Rule of HR True", "165.10226": "Theoretical m/z 165.102237, Mass diff 0 (0.14 ppm), SMILES OC1=NC=NC(=C1CCCC)C, Annotation [C9H14N2O-H]+, Rule of HR True", "166.09743": "Theoretical m/z 166.097492, Mass diff 0 (0.37 ppm), SMILES OC1=NC(=NC(=C1C)C)NCC, Annotation [C8H13N3O-H]+, Rule of HR True", "192.14941": "Theoretical m/z 192.149524, Mass diff 0 (0.6 ppm), SMILES N1=CC(=C(N=C1NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True", "193.14471": "Theoretical m/z 193.145322, Mass diff 0 (0 ppm), Formula C10H17N4", "208.14435": "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NC(=C1CCCC)C)NCC, Annotation [C11H19N3O-H]+, Rule of HR True", "230.05931": "Theoretical m/z 230.059391, Mass diff 0 (0.35 ppm), SMILES O=S(=O)(OC1=NC=NC(=C1C)C)N(C)C, Annotation [C8H13N3O3S-H]+, Rule of HR True", "273.10129": "Theoretical m/z 273.101581, Mass diff 0 (1.07 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)N)NC, Annotation [C10H18N4O3S-H]+, Rule of HR True", "316.15631": "Theoretical m/z 316.156373, Mass diff 0 (0.2 ppm), SMILES O=S(=O)(OC1=NC(=NC(=C1CCCC)C)NCC)N(C)C, Annotation [C13H24N4O3S]+, Rule of HR False"}, "num_peaks": "16", "peaks_json": [[96.04433, 0.15366304012116075], [108.01128, 0.10772456244940092], [109.076, 0.14274641304448205], [138.10248, 0.20519399265114055], [150.10251, 0.22129058059273138], [164.08185, 0.1503083914699053], [165.10226, 0.13892422630218568], [166.09743, 0.42540797354328513], [192.14941, 0.12055548942972974], [193.14471, 0.7284656972848622], [194.148, 0.1070868985699378], [208.14435, 1.0], [209.14763, 0.15107895970850824], [230.05931, 0.11174337376471542], [273.10129, 0.694472245793799], [316.15631, 0.22571482587758948]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C16H23N3OS", "inchikey": "PRLVTUNWOQKEAI-UHFFFAOYSA-N", "smiles": "CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Buprofezin", "retention_time": null, "retention_index": 2197.8, "precursor_mz": 305.15527, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "304.147994", "peak_comments": {"77.03848": "Theoretical m/z 77.038578, Mass diff 0 (1.27 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "83.06027": "Theoretical m/z 83.060373, Mass diff 0 (1.24 ppm), SMILES N=CNC(C)C, Annotation [C4H10N2-3H]+, Rule of HR True", "84.04433": "Theoretical m/z 84.044389, Mass diff 0 (0.7 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-3H]+, Rule of HR True", "91.05416": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "100.02142": "Theoretical m/z 100.021547, Mass diff 0 (1.27 ppm), SMILES N(=CS)C(C)C, Annotation [C4H9NS-3H]+, Rule of HR True", "104.04937": "Theoretical m/z 104.049478, Mass diff 0 (1.04 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-3H]+, Rule of HR True", "105.0572": "Theoretical m/z 105.057303, Mass diff 0 (0.98 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-2H]+, Rule of HR False", "106.06498": "Theoretical m/z 106.065128, Mass diff 0 (1.4 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N-H]+, Rule of HR True", "107.07278": "Theoretical m/z 107.072953, Mass diff 0 (1.62 ppm), SMILES C1=CC=C(C=C1)NC, Annotation [C7H9N]+, Rule of HR False", "115.03233": "Theoretical m/z 115.032441, Mass diff 0 (0.97 ppm), SMILES N=C(NC(C)C)S, Annotation [C4H10N2S-3H]+, Rule of HR True", "116.0527": "Theoretical m/z 116.052845, Mass diff 0 (1.25 ppm), SMILES N(=CS)C(C)(C)C, Annotation [C5H11NS-H]+, Rule of HR True", "157.07927": "Theoretical m/z 157.0794, Mass diff 0 (0.83 ppm), SMILES N(=C(NCC)S)C(C)(C)C, Annotation [C7H16N2S-3H]+, Rule of HR True", "171.09488": "Theoretical m/z 171.095041, Mass diff 0 (0.94 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-3H]+, Rule of HR True", "172.10262": "Theoretical m/z 172.102866, Mass diff 0 (1.43 ppm), SMILES N(=C(NC(C)C)S)C(C)(C)C, Annotation [C8H18N2S-2H]+, Rule of HR False", "175.08643": "Theoretical m/z 175.086587, Mass diff 0 (0.9 ppm), SMILES O=C(NC1=CC=CC=C1)NC(C)C, Annotation [C10H14N2O-3H]+, Rule of HR True", "190.10986": "Theoretical m/z 190.110068, Mass diff 0 (1.09 ppm), SMILES O=C(NC(C)C)N(C1=CC=CC=C1)C, Annotation [C11H16N2O-2H]+, Rule of HR False", "249.10548": "Theoretical m/z 249.10561, Mass diff 0 (0.52 ppm), SMILES O=CN(C1=CC=CC=C1)CSC=NC(C)(C)C, Annotation [C13H18N2OS-H]+, Rule of HR True"}, "num_peaks": "22", "peaks_json": [[77.03848, 0.27626739122114724], [83.06027, 0.47863662092123366], [84.04433, 0.18401959036586274], [91.05416, 0.10705221948944793], [100.02142, 0.33851121881061874], [104.04937, 0.5338234198085178], [105.0572, 0.9634476667009103], [106.06498, 0.6809277197986475], [107.07278, 0.10091941572345667], [115.03233, 0.313505427612032], [116.0527, 0.15747427197080027], [119.03644, 0.3339994722455549], [131.07619, 0.22633643237995096], [140.1306, 0.11622578020034526], [157.07927, 0.16554881426467893], [171.09488, 0.44964013995564445], [172.10262, 0.49321296704757644], [175.08643, 1.0], [176.08974, 0.11057296608069808], [190.10986, 0.15803959366936385], [248.09746, 0.14830866786317864], [249.10548, 0.2649070487447703]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C12H13NO2S", "inchikey": "GYSSRZJIHXQEHQ-UHFFFAOYSA-N", "smiles": "CC1=C(SCCO1)C(=O)NC2=CC=CC=C2", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Carboxin", "retention_time": null, "retention_index": 2221.0, "precursor_mz": 235.06619, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "234.05891400000002", "peak_comments": {"86.98994": "Theoretical m/z 86.989915, Mass diff 0 (0.28 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True", "143.01614": "Theoretical m/z 143.016132, Mass diff 0 (0.06 ppm), SMILES O=CC1=C(OCCS1)C, Annotation [C6H8O2S-H]+, Rule of HR True", "235.06619": "Theoretical m/z 235.066148, Mass diff 0 (0.18 ppm), SMILES O=C(NC1=CC=CC=C1)C2=C(OCCS2)C, Annotation [C12H13NO2S]+, Rule of HR False"}, "num_peaks": "4", "peaks_json": [[86.98994, 0.23275434394540162], [143.01614, 1.0], [218.03969, 0.14487252430858777], [235.06619, 0.43433546004682727]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C13H18O5S", "inchikey": "IRCMYGHHKLLGHV-UHFFFAOYSA-N", "smiles": "CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Ethofumesate", "retention_time": null, "retention_index": 1954.4, "precursor_mz": 286.08679, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "285.079514", "peak_comments": {"79.05419": "Theoretical m/z 79.054228, Mass diff 0 (0.48 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6+H]+, Rule of HR True", "91.0542": "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7", "105.06984": "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9", "115.05416": "Theoretical m/z 115.054229, Mass diff 0 (0.6 ppm), SMILES C1=CC=C(C=C1)C(C)C, Annotation [C9H12-5H]+, Rule of HR True", "133.0647": "Theoretical m/z 133.064798, Mass diff 0 (0.73 ppm), SMILES OC=1C=CC=C(C=1)C(C)C, Annotation [C9H12O-3H]+, Rule of HR True", "137.05962": "Theoretical m/z 137.060255, Mass diff 0 (0 ppm), Formula C8H9O2", "161.0596": "Theoretical m/z 161.059701, Mass diff 0 (0.63 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-3H]+, Rule of HR True", "163.07518": "Theoretical m/z 163.075351, Mass diff 0 (1.05 ppm), SMILES OC=1C=CC=2OCC(C=2(C=1))(C)C, Annotation [C10H12O2-H]+, Rule of HR True", "179.07016": "Theoretical m/z 179.07027, Mass diff 0 (0.62 ppm), SMILES OC=1C=CC=2OC(O)C(C=2(C=1))(C)C, Annotation [C10H12O3-H]+, Rule of HR True", "207.1015": "Theoretical m/z 207.101566, Mass diff 0 (0.32 ppm), SMILES OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C, Annotation [C12H16O3-H]+, Rule of HR True", "286.08679": "Theoretical m/z 286.086945, Mass diff 0 (0.54 ppm), SMILES O=S(=O)(OC=1C=CC=2OC(OCC)C(C=2(C=1))(C)C)C, Annotation [C13H18O5S]+, Rule of HR False"}, "num_peaks": "13", "peaks_json": [[79.05419, 0.1392834489952906], [91.0542, 0.1456948233889637], [105.06984, 0.29471655075385655], [115.05416, 0.14265948876449097], [133.0647, 0.3868381358475808], [137.05962, 0.565607729176301], [161.0596, 1.0], [162.06293, 0.1395183569693118], [163.07518, 0.1571750863529426], [179.07016, 0.3858738890199595], [207.1015, 0.9146502804597079], [208.1048, 0.1224932435932507], [286.08679, 0.294378369815484]]}, {"scannumber": "-1", "ionmode": "positive", "spectrumtype": "Centroid", "formula": "C17H17N3OS", "inchikey": "LMVPQMGRYSRMIW-KRWDZBQOSA-N", "smiles": "CC1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3", "authors": "Price et al., RECETOX, Masaryk University (CZ)", "instrument": "Q Exactive GC Orbitrap GC-MS/MS", "ionization": "EI+", "license": "CC BY-NC", "compound_name": "Fenamidone", "retention_time": null, "retention_index": 2516.1, "precursor_mz": 311.10815, "adduct": "[M]+", "collision_energy": "70eV", "instrument_type": "GC-EI-Orbitrap", "charge": 1, "parent_mass": "310.10087400000003", "peak_comments": {"77.03851": "Theoretical m/z 77.038578, Mass diff 0 (0.88 ppm), SMILES C1=CC=CC=C1, Annotation [C6H6-H]+, Rule of HR True", "91.04161": "Theoretical m/z 91.041647, Mass diff 0 (0.41 ppm), SMILES NC1=CC=CC=C1, Annotation [C6H7N-2H]+, Rule of HR False", "103.05415": "Theoretical m/z 103.054223, Mass diff 0 (0.71 ppm), SMILES C1=CC=C(C=C1)CC, Annotation [C8H10-3H]+, Rule of HR True", "206.07457": "Theoretical m/z 206.07464, Mass diff 0 (0.34 ppm), SMILES N(=C(NN)SC)C(C1=CC=CC=C1)C, Annotation [C10H15N3S-3H]+, Rule of HR True", "237.10208": "Theoretical m/z 237.102243, Mass diff 0 (0.69 ppm), SMILES O=C(NNC1=CC=CC=C1)C(C2=CC=CC=C2)C, Annotation [C15H16N2O-3H]+, Rule of HR True", "268.09": "Theoretical m/z 268.090295, Mass diff 0 (1.1 ppm), SMILES N(=C(NNC1=CC=CC=C1)S)C(C2=CC=CC=C2)C, Annotation [C15H17N3S-3H]+, Rule of HR True"}, "num_peaks": "10", "peaks_json": [[77.03851, 0.1341728006141734], [91.04161, 0.14196713486951465], [103.05415, 0.13231626786608644], [206.07457, 0.2477103476704148], [210.11507, 0.1254196447843151], [237.10208, 0.5638187350251782], [238.10997, 0.737876380592742], [239.11317, 0.12354824276317873], [268.09, 1.0], [269.09351, 0.15574634382295574]]}], "queries": [{"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C019", "retention_time": 688.11, "retention_index": 4135.446429, "charge": -1, "num_peaks": "21", "peaks_json": [[164.985419247789, 0.2949419846671587], [179.033979756352, 0.1975962017168221], [194.04893073403, 0.1080780080055076], [248.988380501455, 0.4192550107623055], [251.037178293, 0.1975188727945594], [283.099929585291, 0.24858700581303622], [313.053040045895, 0.15255184988804857], [329.031653006854, 0.12152318335456756], [341.157248840923, 0.33065016037294653], [385.022947628725, 0.11792404215662944], [401.053681557414, 0.5558197970588639], [403.051400482668, 0.10684249115159443], [415.106669687654, 1.0], [416.107049345269, 0.3343846089983622], [417.104122333661, 0.16072829222839785], [489.124198650628, 0.7880577919119076], [535.10922525834, 0.17951802003040962], [550.163296442538, 0.22193082425956692], [551.161445828019, 0.11285226875001307], [564.146181690587, 0.10968283775320925], [623.183150220198, 0.24882510323783946]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C008", "retention_time": 383.25, "retention_index": 2436.111111, "charge": -1, "num_peaks": "10", "peaks_json": [[167.06348032557, 0.2012680241749571], [169.042872715042, 0.22527813564183466], [185.073952424469, 0.1146092209329471], [224.061333736415, 0.637856954108077], [241.084284214072, 0.5378362429201462], [243.086918863664, 0.8440889152136807], [245.102418520421, 1.0], [257.113614660022, 0.7014464407039914], [258.111154671539, 0.45403443749116], [315.119168534318, 0.2802677742648726]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C001", "retention_time": 268.99, "retention_index": 1800.989583, "charge": -1, "num_peaks": "7", "peaks_json": [[147.065597668017, 0.20713460605355152], [149.044686744287, 0.15021454193335101], [183.047097257536, 0.2756365347787095], [257.066031671279, 0.16716705800250425], [273.097313808265, 1.0], [274.099806030141, 0.1382750943677773], [347.116266654718, 0.10796331331103011]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C010", "retention_time": 271.76, "retention_index": 1815.416667, "charge": -1, "num_peaks": "12", "peaks_json": [[76.0323849976885, 0.5337096603553363], [107.129167494293, 0.17750725429827036], [120.05545372843, 0.732323548309492], [132.054968772294, 0.6582449478277536], [136.084083848357, 0.18110012219874336], [138.177598969977, 0.10980088538234019], [311.387345297053, 0.3149229368865709], [312.394070075839, 1.0], [313.396963036504, 0.1996701454734163], [329.397982197985, 0.17215789049120694], [330.403963356557, 0.5441264876224288], [331.407288294656, 0.1075489761979763]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C009", "retention_time": 224.1, "retention_index": 1606.578947, "charge": -1, "num_peaks": "5", "peaks_json": [[128.088974937905, 0.30238672398872746], [142.104728421893, 0.13125344469355718], [230.102912184687, 0.13629903834332716], [246.13394892703, 1.0], [247.135560589937, 0.1027800448922141]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C011", "retention_time": 322.28, "retention_index": 2083.777778, "charge": -1, "num_peaks": "8", "peaks_json": [[191.091545005862, 0.3661694612326083], [204.099524919261, 0.1379655416395176], [217.107439740029, 0.8659676702439103], [221.084188869749, 0.13224939836684152], [265.110639707297, 0.12404535021125133], [305.141591931944, 1.0], [306.142075983677, 0.19894438269593562], [318.149353523284, 0.5161780338363837]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C013", "retention_time": 471.03, "retention_index": 3168.684211, "charge": -1, "num_peaks": "6", "peaks_json": [[78.0464517452347, 0.13019193533313522], [155.087332200892, 0.16981875175936348], [207.101729466849, 1.0], [313.053036971607, 0.12108100658431745], [353.320009154806, 0.2895861096886366], [624.30876303981, 0.14852029190801175]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C041", "retention_time": 122.44, "retention_index": 1079.198718, "charge": -1, "num_peaks": "1", "peaks_json": [[116.088997408008, 1.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C050", "retention_time": 128.53, "retention_index": 1117.761905, "charge": -1, "num_peaks": "1", "peaks_json": [[102.073359041231, 1.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C069", "retention_time": 130.09, "retention_index": 1125.190476, "charge": -1, "num_peaks": "8", "peaks_json": [[134.021244935394, 0.18281979746493143], [147.080421965043, 0.3683858038115624], [150.063347848235, 0.3819412967180294], [160.024341555837, 0.47490746193406086], [162.08910170411, 0.27673768751964994], [205.093030465047, 0.4012248032560693], [220.081704158572, 1.0], [235.106747182104, 0.7075533165463641]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C014", "retention_time": 149.98, "retention_index": 1221.770833, "charge": -1, "num_peaks": "3", "peaks_json": [[171.076628128387, 0.12948055972335312], [173.056092525207, 0.18246134144138665], [189.087411152082, 1.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C029", "retention_time": 153.57, "retention_index": 1240.46875, "charge": -1, "num_peaks": "3", "peaks_json": [[116.052564867506, 1.0], [132.029600927707, 0.12689829410321965], [132.083789233333, 0.3507407248532744]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C006", "retention_time": 156.39, "retention_index": 1255.15625, "charge": -1, "num_peaks": "3", "peaks_json": [[299.071009675447, 1.0], [300.071429803414, 0.18238770448690378], [301.067910960327, 0.1010859779315089]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C037", "retention_time": 164.57, "retention_index": 1297.760417, "charge": -1, "num_peaks": "5", "peaks_json": [[100.05774324508, 0.2640634433277411], [248.131422378151, 1.0], [249.13338272019, 0.13626147358910293], [250.129606017071, 0.10544247518600247], [276.123899136767, 0.2316578131836258]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C021", "retention_time": 174.46, "retention_index": 1347.777778, "charge": -1, "num_peaks": "2", "peaks_json": [[188.092123859557, 0.22427894608758192], [204.123376447631, 1.0]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C016", "retention_time": 179.44, "retention_index": 1372.929293, "charge": -1, "num_peaks": "8", "peaks_json": [[86.0420870540736, 0.14945671155389056], [101.065578958178, 0.38460790646924553], [117.07243604453, 0.21780772027403505], [202.107788980815, 0.221403432906865], [218.138865175698, 1.0], [219.139434277936, 0.1075561928722313], [291.150168877686, 0.5653688812888795], [292.157980784891, 0.267360231844464]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C025", "retention_time": 220.4, "retention_index": 1588.172043, "charge": -1, "num_peaks": "8", "peaks_json": [[114.073423022262, 0.3510348526545719], [143.06934696188, 0.10927844891475376], [154.992258346541, 0.10405629672656505], [157.089745216771, 1.0], [158.089661285724, 0.11545470448077229], [211.000467232136, 0.6648097091079893], [257.113532295932, 0.20995028751331699], [258.097829676371, 0.5843825936506575]]}, {"ionmode": "negative", "spectrumtype": "Centroid", "compound_name": "C015", "retention_time": 235.46, "retention_index": 1656.403509, "charge": -1, "num_peaks": "12", "peaks_json": [[116.088989702621, 0.9091030705656789], [132.083778515899, 0.8268089427856212], [142.085157136161, 0.10472685970832744], [159.070534507671, 0.19930942887465936], [190.088324913941, 0.16432662708724907], [202.073511069937, 0.2387199401868606], [231.133869389741, 1.0], [233.13059513764, 0.2279273153750065], [245.089202126751, 0.11091993520834556], [258.120872110843, 0.3702847471021513], [326.108780005433, 0.4247496645479584], [327.10935199278, 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