Mercurial > repos > recetox > matchms_convert
view test-data/convert/harmonized_msp_peakcomments_out.msp @ 2:49ef4455b0c2 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 41db9f6295985e278fd23b61955bbaecd1f32c32
| author | recetox |
|---|---|
| date | Thu, 25 May 2023 09:06:39 +0000 |
| parents | |
| children | b9cc12600553 |
line wrap: on
line source
SCANNUMBER: 1161 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C4H10NO3PS INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N INCHI: SMILES: COP(=O)(N=C(O)C)SC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Acephate RETENTION_TIME: 1.232997 PRECURSOR_MZ: 184.0194 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 90.09368 1128.0 93.11512 1241.0 95.10279 1118.0 101.31465 1152.0 102.90688 1322.0 103.98039 1201.0 112.01607 12289.0 112.99994 38027.0 115.00399 1634.0 124.98121 922.0 128.97701 9208.0 132.57193 1350.0 135.84808 1428.0 142.99275 16419.0 147.94205 1750.0 173.5094 2353.0 SCANNUMBER: 2257 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H11NO2 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N INCHI: SMILES: CN=C(Oc1cccc2c1cccc2)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Carbaryl RETENTION_TIME: 5.259445 PRECURSOR_MZ: 202.0863 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 1 145.06491 1326147.0 "Theoretical m/z 145.064787, Mass diff 0 (0.85 ppm), SMILES OC1=CC=CC=2C=CC=CC12, Annotation [C10H8O+H]+, Rule of HR True" SCANNUMBER: 1516 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C8H16NO5P INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N INCHI: SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Dicrotophos RETENTION_TIME: 2.025499 PRECURSOR_MZ: 238.0844 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 112.074 102027.0 112.07591 9070987.0 "Theoretical m/z 112.075687, Mass diff 0 (1.99 ppm), SMILES O=C(C=CC)N(C)C, Annotation [C6H11NO-H]+, Rule of HR True" 127.01563 3230337.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" 193.02605 7897744.0 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=CC=C(OP(=O)(OC)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" 238.08437 2973124.0 "Theoretical m/z 238.083891, Mass diff 0 (2.01 ppm), SMILES O=C(C=C(OP(=O)(OC)OC)C)N(C)C, Annotation [C8H16NO5P+H]+, Rule of HR True" SCANNUMBER: 1865 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C5H12NO3PS2 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N INCHI: SMILES: CN=C(CSP(=S)(OC)OC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Dimethoate RETENTION_TIME: 2.866696 PRECURSOR_MZ: 230.0072 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 88.0219 548446.0 "Theoretical m/z 88.021549, Mass diff 0 (3.99 ppm), SMILES SCC=NC, Annotation [C3H7NS-H]+, Rule of HR True" 124.98233 183861.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" 142.99275 722053.0 "Theoretical m/z 142.993177, Mass diff 0 (0 ppm), Formula C2H8O3PS" 156.95422 80792.0 "Theoretical m/z 156.954136, Mass diff 0 (0.54 ppm), SMILES S=P(S)(OC)OC, Annotation [C2H7O2PS2-H]+, Rule of HR True" 170.97 1426256.0 "Theoretical m/z 170.969791, Mass diff 0 (1.22 ppm), SMILES S=P(OC)(OC)SC, Annotation [C3H9O2PS2-H]+, Rule of HR True" 197.98123 240915.0 "Theoretical m/z 197.980686, Mass diff 0.001 (2.75 ppm), SMILES S=P(OC)SCC(O)=NC, Annotation [C4H10NO2PS2-H]+, Rule of HR True" 198.96501 5415933.0 "Theoretical m/z 198.965248, Mass diff 0 (0 ppm), Formula C4H8O3PS2" 230.00722 497851.0 "Theoretical m/z 230.006895, Mass diff 0 (1.41 ppm), SMILES S=P(OC)(OC)SCC(O)=NC, Annotation [C5H12NO3PS2+H]+, Rule of HR True" SCANNUMBER: 3852 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C21H22NO4Cl INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N INCHI: SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Dimethomorph RETENTION_TIME: 7.060486 PRECURSOR_MZ: 388.1316 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 114.05532 468862.0 "Theoretical m/z 114.054958, Mass diff 0 (3.17 ppm), SMILES O=CN1CCOCC1, Annotation [C5H9NO2-H]+, Rule of HR True" 125.01571 886745.0 "Theoretical m/z 125.015255, Mass diff 0 (3.64 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 138.99484 4138370.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" 155.0705 425164.0 "Theoretical m/z 155.070819, Mass diff 0 (0 ppm), Formula C8H11O3" 165.05519 15513399.0 "Theoretical m/z 165.055169, Mass diff -0.001 (0 ppm), Formula C9H9O3" 165.06543 350695.0 195.08057 386226.0 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" 215.0262 490061.0 "Theoretical m/z 215.026368, Mass diff 0 (0 ppm), Formula C13H8ClO" 223.07544 702025.0 "Theoretical m/z 223.075837, Mass diff 0 (1.78 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(C)CC, Annotation [C12H14ClNO]+, Rule of HR False" 227.02576 230514.0 "Theoretical m/z 227.026368, Mass diff 0 (0 ppm), Formula C14H8ClO" 229.04225 216308.0 "Theoretical m/z 229.041467, Mass diff 0.001 (3.42 ppm), SMILES ClC1=CC=C(C=C1)CC2=CC=C(OC)C=C2, Annotation [C14H13ClO-3H]+, Rule of HR True" 235.07555 241142.0 "Theoretical m/z 235.075842, Mass diff 0 (1.24 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO-2H]+, Rule of HR False" 238.09914 1323577.0 "Theoretical m/z 238.099317, Mass diff 0 (0.75 ppm), SMILES O=C(C=CC1=CC=C(Cl)C=C1)N(CC)CC, Annotation [C13H16ClNO+H]+, Rule of HR True" 242.04929 2449236.0 243.02142 891584.0 "Theoretical m/z 243.021282, Mass diff -0.001 (0 ppm), Formula C14H8ClO2" 257.03726 578874.0 "Theoretical m/z 257.036371, Mass diff 0.001 (3.46 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(O)=C2, Annotation [C15H13ClO2-3H]+, Rule of HR True" 258.04443 3232295.0 266.0943 358273.0 "Theoretical m/z 266.093756, Mass diff 0.001 (2.04 ppm), SMILES O=CC=C(C=1C=CC=CC1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H16O3-2H]+, Rule of HR False" 270.04492 608851.0 273.06772 3866006.0 "Theoretical m/z 273.067676, Mass diff 0 (0.16 ppm), SMILES ClC1=CC=C(C=C1)C(=C)C2=CC=C(OC)C(OC)=C2, Annotation [C16H15ClO2-H]+, Rule of HR True" 286.03912 483547.0 301.06311 4060551.0 "Theoretical m/z 301.06261, Mass diff 0 (1.66 ppm), SMILES O=CC=C(C1=CC=C(Cl)C=C1)C2=CC=C(OC)C(OC)=C2, Annotation [C17H15ClO3-H]+, Rule of HR True" SCANNUMBER: 1009 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C2H8NO2PS INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N INCHI: SMILES: COP(=O)(SC)N AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Methamidophos RETENTION_TIME: 1.153307 PRECURSOR_MZ: 142.0089 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 98.00042 37721.0 109.98272 71172.0 "Theoretical m/z 109.982395, Mass diff 0 (2.96 ppm), SMILES O=P(SC)N, Annotation [CH6NOPS-H]+, Rule of HR True" 112.01607 2867923.0 127.99321 75837.0 "Theoretical m/z 127.992964, Mass diff 0 (1.92 ppm), SMILES O=P(S)(OC)N, Annotation [CH6NO2PS+H]+, Rule of HR True" SCANNUMBER: 1924 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C7H13O6P INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N INCHI: SMILES: COC(=O)C=C(OP(=O)(OC)OC)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Mevinphos RETENTION_TIME: 2.876307 PRECURSOR_MZ: 225.0525 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 99.04416 295529.0 "Theoretical m/z 99.044056, Mass diff 0 (1.05 ppm), SMILES O=C(OC)C=CC, Annotation [C5H8O2-H]+, Rule of HR True" 127.01563 1960973.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)OC, Annotation [C2H7O4P+H]+, Rule of HR True" 193.02605 1150190.0 "Theoretical m/z 193.026035, Mass diff 0 (0.08 ppm), SMILES O=C(OC)C=C(OP(=O)OC)C, Annotation [C6H11O5P-H]+, Rule of HR True" 225.05209 101872.0 "Theoretical m/z 225.052259, Mass diff 0 (0.75 ppm), SMILES O=C(OC)C=C(OP(=O)(OC)OC)C, Annotation [C7H13O6P+H]+, Rule of HR True" SCANNUMBER: 1246 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C5H12NO4PS INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N INCHI: SMILES: CN=C(CSP(=O)(OC)OC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Omethoate RETENTION_TIME: 1.33423 PRECURSOR_MZ: 214.0303 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 104.01654 86844.0 "Theoretical m/z 104.01646, Mass diff 0 (0.77 ppm), SMILES OC(=NC)CS, Annotation [C3H7NOS-H]+, Rule of HR True" 124.98233 194375.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES O=P(OC)SC, Annotation [C2H7O2PS-H]+, Rule of HR True" 127.01563 4696021.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" 128.97701 47970.0 "Theoretical m/z 128.97698, Mass diff 0 (0.23 ppm), SMILES O=P(O)(S)OC, Annotation [CH5O3PS+H]+, Rule of HR True" 142.99275 4310988.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES O=P(S)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" SCANNUMBER: 5447 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C16H20O6P2S3 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N INCHI: SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Temephos RETENTION_TIME: 7.736881 PRECURSOR_MZ: 466.9978 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 44 124.98233 218400.0 "Theoretical m/z 124.982067, Mass diff 0 (2.11 ppm), SMILES S=P(OC)OC, Annotation [C2H7O2PS-H]+, Rule of HR True" 125.00596 124192.0 "Theoretical m/z 125.005565, Mass diff 0 (3.16 ppm), SMILES OC1=CC=C(S)C=C1, Annotation [C6H6OS-H]+, Rule of HR True" 127.01563 590561.0 "Theoretical m/z 127.01602, Mass diff 0 (0 ppm), Formula C2H8O4P" 139.02167 79978.0 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" 139.05467 105470.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 140.95975 428071.0 "Theoretical m/z 140.959768, Mass diff -0.001 (0 ppm), Formula C2H6OPS2" 142.99275 7482486.0 "Theoretical m/z 142.992628, Mass diff 0 (0.85 ppm), SMILES S=P(O)(OC)OC, Annotation [C2H7O3PS+H]+, Rule of HR True" 154.99849 619650.0 "Theoretical m/z 154.998917, Mass diff 0 (0 ppm), Formula C7H7S2" 157.00861 365474.0 "Theoretical m/z 157.008827, Mass diff 0 (0 ppm), Formula C3H10O3PS" 171.02641 502869.0 "Theoretical m/z 171.026846, Mass diff 0 (0 ppm), Formula C11H7S" 172.03448 151150.0 183.02695 176056.0 "Theoretical m/z 183.0263, Mass diff 0.001 (3.55 ppm), SMILES S(C=1C=CC=CC1)C=2C=CC=CC2, Annotation [C12H10S-3H]+, Rule of HR True" 184.03453 206568.0 187.02121 240339.0 "Theoretical m/z 187.021761, Mass diff 0 (0 ppm), Formula C11H7OS" 199.02151 245544.0 "Theoretical m/z 199.021219, Mass diff 0 (1.46 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-3H]+, Rule of HR True" 200.02902 385101.0 201.03729 198527.0 "Theoretical m/z 201.036869, Mass diff 0 (2.1 ppm), SMILES OC1=CC=C(SC=2C=CC=CC2)C=C1, Annotation [C12H10OS-H]+, Rule of HR True" 211.03268 88063.0 "Theoretical m/z 211.032278, Mass diff -0.001 (0 ppm), Formula C3H17O4P2S" 215.01689 538632.0 "Theoretical m/z 215.016122, Mass diff 0.001 (3.57 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-3H]+, Rule of HR True" 217.03214 259530.0 "Theoretical m/z 217.031772, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(SC2=CC=C(O)C=C2)C=C1, Annotation [C12H10O2S-H]+, Rule of HR True" 218.98798 87371.0 "Theoretical m/z 218.988091, Mass diff 0 (0 ppm), Formula C7H8O4PS" 219.02972 94609.0 "Theoretical m/z 219.029348, Mass diff -0.001 (0 ppm), Formula C11H7O5" 230.99336 108101.0 "Theoretical m/z 230.993832, Mass diff 0 (0 ppm), Formula C12H7OS2" 232.03233 244260.0 233.00958 88058.0 "Theoretical m/z 233.010484, Mass diff 0 (0 ppm), Formula C2H18O4PS3" 247.02538 224924.0 "Theoretical m/z 247.026134, Mass diff 0 (0 ppm), Formula C3H20O4PS3" 248.03291 127038.0 261.98486 132283.0 262.99268 185876.0 "Theoretical m/z 262.993177, Mass diff 0 (0 ppm), Formula C12H8O3PS" 264.00052 186556.0 278.98856 208891.0 "Theoretical m/z 278.988091, Mass diff -0.001 (0 ppm), Formula C12H8O4PS" 293.00336 81563.0 "Theoretical m/z 293.003741, Mass diff 0 (0 ppm), Formula C13H10O4PS" 293.99384 84250.0 294.96494 87413.0 "Theoretical m/z 294.965248, Mass diff 0 (0 ppm), Formula C12H8O3PS2" 296.99844 481380.0 "Theoretical m/z 296.998656, Mass diff 0 (0 ppm), Formula C12H10O5PS" 298.0065 151600.0 311.01453 119733.0 "Theoretical m/z 311.015175, Mass diff 0 (0 ppm), Formula C14H16PS3" 313.01282 181581.0 "Theoretical m/z 313.01164, Mass diff 0.001 (3.77 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)OC, Annotation [C13H13O3PS2+H]+, Rule of HR True" 327.99893 299098.0 341.00787 2218540.0 "Theoretical m/z 341.00658, Mass diff 0.001 (3.78 ppm), SMILES S=P(OC1=CC=C(SC2=CC=C(O)C=C2)C=C1)(OC)OC, Annotation [C14H15O4PS2-H]+, Rule of HR True" 342.01566 293721.0 356.03104 227870.0 357.03922 75786.0 "Theoretical m/z 357.038413, Mass diff -0.001 (0 ppm), Formula C15H18O4PS2" 387.9765 125383.0 SCANNUMBER: 1625 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C4H8O4Cl3P INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N INCHI: SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Trichlorfon RETENTION_TIME: 2.242985 PRECURSOR_MZ: 256.9308 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 93.01007 104589.0 97.00512 72293.0 "Theoretical m/z 97.004911, Mass diff 0 (2.15 ppm), SMILES O=P(O)OC, Annotation [CH5O3P+H]+, Rule of HR True" 112.99994 32292.0 "Theoretical m/z 113.00037, Mass diff 0 (0 ppm), Formula CH6O4P" 127.01563 3150219.0 "Theoretical m/z 127.01547, Mass diff 0 (1.26 ppm), SMILES O=P(O)(OC)CO, Annotation [C2H7O4P+H]+, Rule of HR True" SCANNUMBER: 2002 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C8H18NO4PS2 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N INCHI: SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Vamidothion RETENTION_TIME: 2.914602 PRECURSOR_MZ: 288.0491 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 118.03215 464396.0 "Theoretical m/z 118.032108, Mass diff 0 (0.36 ppm), SMILES OC(=NC)C(S)C, Annotation [C4H9NOS-H]+, Rule of HR True" 146.06366 10321336.0 "Theoretical m/z 146.063404, Mass diff 0 (1.75 ppm), SMILES OC(=NC)C(SCC)C, Annotation [C6H13NOS-H]+, Rule of HR True" 288.04907 1456244.0 "Theoretical m/z 288.04875, Mass diff 0 (1.11 ppm), SMILES O=P(OC)(OC)SCCSC(C(O)=NC)C, Annotation [C8H18NO4PS2+H]+, Rule of HR True" SCANNUMBER: 1209 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C7H14N2O4S INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N INCHI: SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Aldicarb sulfone RETENTION_TIME: 1.483623 PRECURSOR_MZ: 223.075 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=CC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" 106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" 120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" 148.03964 11931.0 148.04301 1170924.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C=N)(C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" 166.05334 738329.0 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C=NO)(C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" 208.9567 12192.0 223.06381 99297.0 223.07454 90546.0 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C=NOC(O)=NC)(C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" SCANNUMBER: 4766 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C20H30N2O5S INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N INCHI: SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Benfuracarb RETENTION_TIME: 7.163228 PRECURSOR_MZ: 411.1956 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 90.03748 30498.0 "Theoretical m/z 90.037197, Mass diff 0 (3.15 ppm), SMILES SNC(C)C, Annotation [C3H9NS-H]+, Rule of HR True" 102.00096 69259.0 "Theoretical m/z 102.00136, Mass diff 0 (0 ppm), Formula C3H4NOS" 109.02874 31641.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" 111.08049 29319.0 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" 112.07591 44046.0 "Theoretical m/z 112.075693, Mass diff 0 (1.94 ppm), SMILES O=CCCNC(C)C, Annotation [C6H13NO-3H]+, Rule of HR True" 115.05431 43630.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.07085 30236.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES O=C(OCC)CCN, Annotation [C5H11NO2-H]+, Rule of HR True" 125.00558 53990.0 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" 133.0649 58728.0 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" 137.05998 23811.0 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" 143.04921 51685.0 "Theoretical m/z 143.04969, Mass diff 0 (0 ppm), Formula C10H7O" 144.05734 107852.0 149.04198 61180.0 "Theoretical m/z 149.042496, Mass diff 0 (0 ppm), Formula C9H9S" 153.0369 175741.0 "Theoretical m/z 153.037411, Mass diff 0 (0 ppm), Formula C8H9OS" 158.11797 70456.0 "Theoretical m/z 158.117557, Mass diff 0 (2.61 ppm), SMILES O=C(OCC)CCNC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" 161.06012 99721.0 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" 162.0676 971826.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" 167.01654 45521.0 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" 167.05246 131346.0 "Theoretical m/z 167.053061, Mass diff 0 (0 ppm), Formula C9H11OS" 171.0114 23364.0 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" 177.03709 172641.0 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" 195.04765 2265269.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" SCANNUMBER: 1209 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C7H14N2O4S INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N INCHI: SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Butoxycarboxim RETENTION_TIME: 1.483623 PRECURSOR_MZ: 223.075 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 86.06018 763151.0 "Theoretical m/z 86.060039, Mass diff 0 (1.64 ppm), SMILES ON=C(C)CC, Annotation [C4H9NO-H]+, Rule of HR True" 106.03234 330646.0 "Theoretical m/z 106.03266, Mass diff 0 (0 ppm), Formula C3H8NOS" 120.04782 16624.0 "Theoretical m/z 120.04831, Mass diff 0 (0 ppm), Formula C4H10NOS" 148.03964 11931.0 148.04301 1170924.0 "Theoretical m/z 148.042682, Mass diff 0 (2.21 ppm), SMILES O=S(=O)(C)C(C(=N)C)C, Annotation [C5H11NO2S-H]+, Rule of HR True" 166.05334 738329.0 "Theoretical m/z 166.053236, Mass diff 0 (0.63 ppm), SMILES O=S(=O)(C)C(C(=NO)C)C, Annotation [C5H11NO3S+H]+, Rule of HR True" 208.9567 12192.0 223.06381 99297.0 223.07454 90546.0 "Theoretical m/z 223.074705, Mass diff 0 (0.74 ppm), SMILES O=S(=O)(C)C(C(=NOC(O)=NC)C)C, Annotation [C7H14N2O4S+H]+, Rule of HR True" SCANNUMBER: 4928 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C18H26N2O5S INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N INCHI: SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Furathiocarb RETENTION_TIME: 7.19165 PRECURSOR_MZ: 383.1642 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 49 87.02665 170322.0 "Theoretical m/z 87.026846, Mass diff 0 (0 ppm), Formula C4H7S" 90.03748 426298.0 "Theoretical m/z 90.037745, Mass diff 0 (0 ppm), Formula C3H8NS" 91.05442 232061.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 95.04954 175219.0 "Theoretical m/z 95.049139, Mass diff 0 (4.22 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 97.01102 504855.0 "Theoretical m/z 97.011196, Mass diff 0 (0 ppm), Formula C5H5S" 105.0702 848188.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.04936 404555.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-H]+, Rule of HR True" 107.08593 329012.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 109.02874 370826.0 "Theoretical m/z 109.028408, Mass diff 0 (3.05 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2-H]+, Rule of HR True" 109.0651 289619.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" 111.0808 200502.0 "Theoretical m/z 111.08099, Mass diff 0 (0 ppm), Formula C7H11O" 115.05464 651489.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.06246 367386.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 117.07032 300497.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 118.07793 135317.0 121.06524 216247.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 122.03665 593314.0 "Theoretical m/z 122.036233, Mass diff 0 (3.42 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2]+, Rule of HR False" 123.04434 862460.0 "Theoretical m/z 123.044058, Mass diff 0 (2.29 ppm), SMILES O=COC=1C=CC=CC1, Annotation [C7H6O2+H]+, Rule of HR True" 125.00596 4842440.0 "Theoretical m/z 125.006111, Mass diff 0 (0 ppm), Formula C6H5OS" 131.04935 572523.0 "Theoretical m/z 131.049142, Mass diff 0 (1.59 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-3H]+, Rule of HR True" 133.0649 1461373.0 "Theoretical m/z 133.064792, Mass diff 0 (0.81 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O-H]+, Rule of HR True" 134.01871 277355.0 134.07285 254631.0 "Theoretical m/z 134.072617, Mass diff 0 (1.74 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O]+, Rule of HR False" 135.08093 991426.0 "Theoretical m/z 135.080442, Mass diff 0 (3.61 ppm), SMILES O1C=2C=CC=CC2CC1C, Annotation [C9H10O+H]+, Rule of HR True" 137.05998 186090.0 "Theoretical m/z 137.059706, Mass diff 0 (2 ppm), SMILES O=COC1=CC=CC(=C1)C, Annotation [C8H8O2+H]+, Rule of HR True" 139.02167 356706.0 "Theoretical m/z 139.021761, Mass diff 0 (0 ppm), Formula C7H7OS" 139.05775 475631.0 "Theoretical m/z 139.058146, Mass diff 0 (0 ppm), Formula C8H11S" 143.04967 427124.0 "Theoretical m/z 143.04969, Mass diff -0.001 (0 ppm), Formula C10H7O" 144.05734 1163702.0 145.0649 273080.0 "Theoretical m/z 145.064788, Mass diff 0 (0.77 ppm), SMILES OC1=CC=CC(=C1)CC(C)C, Annotation [C10H14O-5H]+, Rule of HR True" 146.07314 822073.0 "Theoretical m/z 146.072623, Mass diff 0.001 (3.54 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-2H]+, Rule of HR False" 147.04451 460929.0 "Theoretical m/z 147.044061, Mass diff 0 (3.05 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-3H]+, Rule of HR True" 147.08089 234097.0 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" 149.00584 154496.0 "Theoretical m/z 149.006111, Mass diff 0 (0 ppm), Formula C8H5OS" 149.04247 1446405.0 "Theoretical m/z 149.042496, Mass diff -0.001 (0 ppm), Formula C9H9S" 149.06004 3536863.0 "Theoretical m/z 149.059711, Mass diff 0 (2.21 ppm), SMILES OC1=CC=CC2=C1OC(C)C2, Annotation [C9H10O2-H]+, Rule of HR True" 153.00082 192002.0 "Theoretical m/z 153.001025, Mass diff 0 (0 ppm), Formula C7H5O2S" 153.0374 1282857.0 "Theoretical m/z 153.037411, Mass diff -0.001 (0 ppm), Formula C8H9OS" 161.06012 1492726.0 "Theoretical m/z 161.060255, Mass diff 0 (0 ppm), Formula C10H9O2" 162.0676 9461931.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-2H]+, Rule of HR False" 163.07562 216378.0 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2-H]+, Rule of HR True" 164.08348 6924294.0 "Theoretical m/z 164.083176, Mass diff 0 (1.85 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2]+, Rule of HR False" 165.09103 228313.0 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C10H12O2+H]+, Rule of HR True" 167.01654 354658.0 "Theoretical m/z 167.016675, Mass diff 0 (0 ppm), Formula C8H7O2S" 167.05304 10929155.0 "Theoretical m/z 167.053061, Mass diff -0.001 (0 ppm), Formula C9H11OS" 171.0114 128914.0 "Theoretical m/z 171.01159, Mass diff 0 (0 ppm), Formula C7H7O3S" 177.03709 3978125.0 "Theoretical m/z 177.037411, Mass diff 0 (0 ppm), Formula C10H9OS" 180.02414 213051.0 195.04765 11849349.0 "Theoretical m/z 195.047976, Mass diff 0 (0 ppm), Formula C10H11O2S" SCANNUMBER: 3333 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H11N3OS INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N INCHI: SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Methabenzthiazuron RETENTION_TIME: 6.711947 PRECURSOR_MZ: 222.0702 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 92.0498 456372.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 109.01102 367319.0 "Theoretical m/z 109.010646, Mass diff 0 (3.43 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" 123.01394 375280.0 124.02193 2568680.0 "Theoretical m/z 124.021549, Mass diff 0 (3.07 ppm), SMILES SC=1C=CC=CC1N, Annotation [C6H7NS-H]+, Rule of HR True" 132.06825 123566.0 150.02492 9399192.0 163.03316 152108.0 "Theoretical m/z 163.032444, Mass diff 0.001 (4.39 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S-H]+, Rule of HR True" 165.04836 9598566.0 "Theoretical m/z 165.048094, Mass diff 0 (1.61 ppm), SMILES N1=C(SC=2C=CC=CC12)NC, Annotation [C8H8N2S+H]+, Rule of HR True" SCANNUMBER: 1984 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H16N4OS INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N INCHI: SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Tebuthiuron RETENTION_TIME: 4.241355 PRECURSOR_MZ: 229.1121 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 88.0219 230604.0 "Theoretical m/z 88.021547, Mass diff 0 (4.01 ppm), SMILES SCN(C)C, Annotation [C3H9NS-3H]+, Rule of HR True" 89.01719 2030070.0 "Theoretical m/z 89.016796, Mass diff 0 (4.43 ppm), SMILES N=C(S)NC, Annotation [C2H6N2S-H]+, Rule of HR True" 101.04233 435137.0 "Theoretical m/z 101.041948, Mass diff 0 (3.78 ppm), SMILES SCC(C)(C)C, Annotation [C5H12S-3H]+, Rule of HR True" 116.0279 20609154.0 "Theoretical m/z 116.027693, Mass diff 0 (1.79 ppm), SMILES N=1N=C(SC1)NC, Annotation [C3H5N3S+H]+, Rule of HR True" 141.04826 319289.0 "Theoretical m/z 141.048099, Mass diff 0 (1.14 ppm), SMILES N=1N=C(SC1)C(C)(C)C, Annotation [C6H10N2S-H]+, Rule of HR True" 142.04346 1851694.0 "Theoretical m/z 142.043344, Mass diff 0 (0.82 ppm), SMILES N=CSCN(C=NC)C, Annotation [C5H11N3S-3H]+, Rule of HR True" 156.05936 1133851.0 "Theoretical m/z 156.058994, Mass diff 0 (2.35 ppm), SMILES N=1N=C(SC1N)C(C)(C)C, Annotation [C6H11N3S-H]+, Rule of HR True" 157.06721 6762498.0 172.09081 12592908.0 "Theoretical m/z 172.0903, Mass diff 0.001 (2.97 ppm), SMILES N=1N=C(SC1NC)C(C)(C)C, Annotation [C7H13N3S+H]+, Rule of HR True" SCANNUMBER: 2185 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H8N4OS INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N INCHI: SMILES: OC(=Nc1ccccc1)Nc1cnns1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Thidiazuron RETENTION_TIME: 4.909884 PRECURSOR_MZ: 221.0497 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 92.04957 154355.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 94.0652 188105.0 95.04929 172328.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 102.0123 2547264.0 "Theoretical m/z 102.012045, Mass diff 0 (2.5 ppm), SMILES N1=NC=C(S1)N, Annotation [C2H3N3S+H]+, Rule of HR True" 105.04477 127605.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 120.04464 76344.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 127.99126 615346.0 "Theoretical m/z 127.991302, Mass diff 0 (0.32 ppm), SMILES N=C(O)NC(SN)=C, Annotation [C3H7N3OS-5H]+, Rule of HR True" SCANNUMBER: 2307 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H15NO2S INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N INCHI: SMILES: CCSCc1ccccc1OC(=NC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Ethiofencarb RETENTION_TIME: 5.074083 PRECURSOR_MZ: 226.09 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 95.04929 42106.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 105.04477 32913.0 107.04936 243964.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OC=1C=CC=CC1C, Annotation [C7H8O-H]+, Rule of HR True" 120.08101 4266.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" 134.0966 5759.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" 147.93529 2678.0 SCANNUMBER: 2724 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H15NO2S INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N INCHI: SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Methiocarb RETENTION_TIME: 6.352629 PRECURSOR_MZ: 226.0899 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 121.06488 799606.0 "Theoretical m/z 121.064792, Mass diff 0 (0.72 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" 122.07284 96691.0 "Theoretical m/z 122.072617, Mass diff 0 (1.82 ppm), SMILES OC=1C=C(C=C(C1)C)C, Annotation [C8H10O]+, Rule of HR False" 169.06853 4882474.0 "Theoretical m/z 169.068159, Mass diff 0 (2.19 ppm), SMILES OC=1C=C(C(SC)=C(C1)C)C, Annotation [C9H12OS+H]+, Rule of HR True" 226.08951 145633.0 "Theoretical m/z 226.089628, Mass diff 0 (0.52 ppm), SMILES OC(=NC)OC=1C=C(C(SC)=C(C1)C)C, Annotation [C11H15NO2S+H]+, Rule of HR True" SCANNUMBER: 1753 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H15NO3 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N INCHI: SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Carbofuran RETENTION_TIME: 4.14677 PRECURSOR_MZ: 222.1128 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 91.05442 804154.0 "Theoretical m/z 91.054226, Mass diff 0 (2.14 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 95.04929 737907.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 105.03379 225770.0 "Theoretical m/z 105.033494, Mass diff 0 (2.82 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O-3H]+, Rule of HR True" 105.04506 153330.0 111.04436 105844.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" 119.04944 164758.0 "Theoretical m/z 119.049142, Mass diff 0 (2.5 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-3H]+, Rule of HR True" 119.0857 227890.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 123.04434 10121862.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OCOC=1C=CC=CC1, Annotation [C7H8O2-H]+, Rule of HR True" 137.05997 448261.0 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES OCOC1=CC=CC(=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" 147.08089 104307.0 "Theoretical m/z 147.080448, Mass diff 0 (3.01 ppm), SMILES O1C=2C=CC=CC2CC1(C)C, Annotation [C10H12O-H]+, Rule of HR True" SCANNUMBER: 4866 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H15N2O2Cl INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N INCHI: SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Chloroxuron RETENTION_TIME: 6.824893 PRECURSOR_MZ: 291.09 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 34 94.04169 27706.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" 98.99973 58512.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 106.06546 243512.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 118.06519 562204.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 119.07315 45536.0 "Theoretical m/z 119.073499, Mass diff 0 (0 ppm), Formula C8H9N" 120.081 78773.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" 126.99488 83528.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" 128.06239 310868.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.01042 87060.0 "Theoretical m/z 129.010176, Mass diff 0 (1.89 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" 139.00583 288886.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" 145.0649 99810.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 146.06033 24021.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" 147.06796 35662.0 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" 149.01559 36207.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" 152.00261 21619.0 154.06534 101982.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" 155.06065 198243.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 155.07309 108829.0 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" 163.03091 1196885.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" 163.08679 138657.0 "Theoretical m/z 163.086582, Mass diff 0 (1.28 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O-H]+, Rule of HR True" 164.09476 19883.0 168.05711 61850.0 173.50755 33783.0 175.03131 42262.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" 182.05989 34322.0 "Theoretical m/z 182.060037, Mass diff 0 (0.81 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-3H]+, Rule of HR True" 183.06813 160230.0 "Theoretical m/z 183.067862, Mass diff 0 (1.46 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(N)C=C2, Annotation [C12H11NO-2H]+, Rule of HR False" 190.04181 279261.0 "Theoretical m/z 190.042352, Mass diff 0 (0 ppm), Formula C11H9ClN" 191.02574 49125.0 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" 211.06313 28451.0 "Theoretical m/z 211.062781, Mass diff 0 (1.65 ppm), SMILES O=CNC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C13H11NO2-2H]+, Rule of HR False" 218.03699 1977628.0 "Theoretical m/z 218.036716, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO-H]+, Rule of HR True" 219.04449 20961.0 "Theoretical m/z 219.044541, Mass diff 0 (0.23 ppm), SMILES ClC1=CC=C(OC2=CC=C(N)C=C2)C=C1, Annotation [C12H10ClNO]+, Rule of HR False" 233.15379 75598.0 246.03224 40845.0 "Theoretical m/z 246.031635, Mass diff 0.001 (2.46 ppm), SMILES O=CNC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1, Annotation [C13H10ClNO2-H]+, Rule of HR True" 249.18484 96150.0 SCANNUMBER: 2586 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H13N2OCl INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N INCHI: SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Chlortoluron RETENTION_TIME: 5.193264 PRECURSOR_MZ: 213.0795 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 89.03883 57032.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 95.04929 125786.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 96.04461 17062.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 98.99973 31149.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 104.04956 355337.0 "Theoretical m/z 104.049478, Mass diff 0 (0.79 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-3H]+, Rule of HR True" 105.04477 72262.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 105.05748 49060.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES NC1=CC=C(C=C1)C, Annotation [C7H9N-2H]+, Rule of HR False" 113.01541 282031.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" 125.01533 380427.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" 132.04463 44913.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-3H]+, Rule of HR True" 133.05254 86668.0 "Theoretical m/z 133.052222, Mass diff 0 (2.39 ppm), SMILES OC=NC1=CC=C(C=C1)C, Annotation [C8H9NO-2H]+, Rule of HR False" 140.02612 1662428.0 "Theoretical m/z 140.026157, Mass diff 0 (0.26 ppm), SMILES ClC1=CC(N)=CC=C1C, Annotation [C7H8ClN-H]+, Rule of HR True" 153.02165 91587.0 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" 168.02145 83345.0 "Theoretical m/z 168.021076, Mass diff 0 (2.23 ppm), SMILES ClC1=CC(N=CO)=CC=C1C, Annotation [C8H8ClNO-H]+, Rule of HR True" SCANNUMBER: 2273 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H22N2O INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N INCHI: SMILES: CN(C(=NC1CCCCCCC1)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Cycluron RETENTION_TIME: 5.00998 PRECURSOR_MZ: 199.1809 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 89.07108 1303776.0 "Theoretical m/z 89.070936, Mass diff 0 (1.62 ppm), SMILES N=C(O)N(C)C, Annotation [C3H8N2O+H]+, Rule of HR True" 111.11694 18709.0 "Theoretical m/z 111.116825, Mass diff 0 (1.04 ppm), SMILES C1CCCCCCC1, Annotation [C8H16-H]+, Rule of HR True" 147.92079 14411.0 147.93768 15209.0 SCANNUMBER: 3582 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H21NO4 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N INCHI: SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Diethofencarb RETENTION_TIME: 6.124817 PRECURSOR_MZ: 268.1547 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 152.07103 98482.0 "Theoretical m/z 152.070606, Mass diff 0 (2.79 ppm), SMILES OC1=CC(N)=CC=C1OCC, Annotation [C8H11NO2-H]+, Rule of HR True" 180.06563 117586.0 "Theoretical m/z 180.065525, Mass diff 0 (0.58 ppm), SMILES OC(O)=NC1=CC=C(OCC)C=C1, Annotation [C9H11NO3-H]+, Rule of HR True" 180.10194 441784.0 "Theoretical m/z 180.101911, Mass diff 0 (0.16 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C)C, Annotation [C10H13NO2+H]+, Rule of HR True" 198.0762 507187.0 "Theoretical m/z 198.076078, Mass diff 0 (0.61 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(O)=C1, Annotation [C9H11NO4+H]+, Rule of HR True" 208.09682 172166.0 "Theoretical m/z 208.09682, Mass diff 0 (0 ppm), SMILES OC=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO3-H]+, Rule of HR True" 226.10776 6612320.0 "Theoretical m/z 226.107389, Mass diff 0 (1.64 ppm), SMILES OC(O)=NC1=CC=C(OCC)C(OCC)=C1, Annotation [C11H15NO4+H]+, Rule of HR True" 268.15411 115526.0 "Theoretical m/z 268.154341, Mass diff 0 (0.86 ppm), SMILES OC(=NC1=CC=C(OCC)C(OCC)=C1)OC(C)C, Annotation [C14H21NO4+H]+, Rule of HR True" SCANNUMBER: 5619 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H9N2O2ClF2 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N INCHI: SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Diflubenzuron RETENTION_TIME: 6.959446 PRECURSOR_MZ: 311.0396 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 141.01498 340685.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" 158.04167 9035608.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" 311.03952 2283440.0 "Theoretical m/z 311.03935, Mass diff 0 (0.55 ppm), SMILES O=C(N=C(O)C=1C(F)=CC=CC1F)NC2=CC=C(Cl)C=C2, Annotation [C14H9ClF2N2O2+H]+, Rule of HR True" SCANNUMBER: 3192 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H10N2OCl2 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N INCHI: SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Diuron RETENTION_TIME: 5.711479 PRECURSOR_MZ: 233.0248 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 123.99487 30141.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" 125.00295 82231.0 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" 132.96072 233186.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 151.03258 25890.0 152.99777 66942.0 159.97182 940217.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" 172.96721 73012.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" 187.96654 38425.0 "Theoretical m/z 187.966449, Mass diff 0 (0.48 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" SCANNUMBER: 1320 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H13NO4 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N INCHI: SMILES: CN=C(Oc1ccccc1C1OCCO1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Dioxacarb RETENTION_TIME: 2.808769 PRECURSOR_MZ: 224.092 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 95.04929 26554.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 123.04434 805609.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC=1C=CC=CC1CO, Annotation [C7H8O2-H]+, Rule of HR True" 162.05486 264649.0 "Theoretical m/z 162.054956, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" 167.07042 1519113.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC=1C=CC=CC1C2OCCO2, Annotation [C9H10O3+H]+, Rule of HR True" 208.95668 21966.0 224.12801 18664.0 SCANNUMBER: 1667 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H13NO4 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N INCHI: SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Bendiocarb RETENTION_TIME: 4.036841 PRECURSOR_MZ: 224.092 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 109.02843 576717.0 "Theoretical m/z 109.028408, Mass diff 0 (0.2 ppm), SMILES OC1=CC=CC(O)=C1, Annotation [C6H6O2-H]+, Rule of HR True" 167.07042 2075283.0 "Theoretical m/z 167.070265, Mass diff 0 (0.93 ppm), SMILES OC1=CC=CC=2OC(OC12)(C)C, Annotation [C9H10O3+H]+, Rule of HR True" 224.092 50305.0 "Theoretical m/z 224.091734, Mass diff 0 (1.19 ppm), SMILES OC(=NC)OC1=CC=CC=2OC(OC12)(C)C, Annotation [C11H13NO4+H]+, Rule of HR True" 224.12801 22894.0 SCANNUMBER: 2735 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H17NO2 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N INCHI: SMILES: CCC(c1ccccc1OC(=NC)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fenobucarb RETENTION_TIME: 5.279047 PRECURSOR_MZ: 208.1339 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 95.04929 2304002.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 151.1118 339052.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=CC=CC1C(C)CC, Annotation [C10H14O+H]+, Rule of HR True" 152.07103 1283617.0 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" 208.13309 261671.0 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)CC, Annotation [C12H17NO2+H]+, Rule of HR True" 208.15242 67196.0 SCANNUMBER: 7794 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C21H11N2O3ClF6 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N INCHI: SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Flufenoxuron RETENTION_TIME: 7.258582 PRECURSOR_MZ: 489.044 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 140.03102 198040.0 "Theoretical m/z 140.030628, Mass diff 0 (2.8 ppm), SMILES FC1=CC=CC(F)=C1C=N, Annotation [C7H5F2N-H]+, Rule of HR True" 141.01498 8731300.0 "Theoretical m/z 141.015196, Mass diff 0 (0 ppm), Formula C7H3F2O" 141.02489 125031.0 158.04167 5469943.0 "Theoretical m/z 158.041197, Mass diff 0 (2.99 ppm), SMILES FC1=CC=CC(F)=C1C(=N)O, Annotation [C7H5F2NO+H]+, Rule of HR True" 306.03055 226666.0 "Theoretical m/z 306.030348, Mass diff 0 (0.66 ppm), SMILES FC1=CC(OC2=CC=C(C=C2Cl)C(F)(F)F)=CC=C1N, Annotation [C13H8ClF4NO+H]+, Rule of HR True" 326.76685 460767.0 328.76389 301405.0 407.68225 401379.0 409.68002 103253.0 SCANNUMBER: 1879 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H11N2OF3 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N INCHI: SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fluometuron RETENTION_TIME: 4.295248 PRECURSOR_MZ: 233.0903 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 133.02617 72647.0 "Theoretical m/z 133.02651, Mass diff 0 (0 ppm), Formula C6H4F3" 140.03056 412576.0 "Theoretical m/z 140.030633, Mass diff 0 (0.52 ppm), SMILES FC(F)C=1C=CC=C(N)C1, Annotation [C7H7F2N-3H]+, Rule of HR True" 141.02579 30382.0 "Theoretical m/z 141.02643, Mass diff 0 (0 ppm), Formula C6H3F2N2" 145.02599 1001995.0 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" 148.03093 43335.0 160.03375 16242.0 160.037 1435798.0 "Theoretical m/z 160.036853, Mass diff 0 (0.92 ppm), SMILES FC(F)(F)C=1C=CC=C(N)C1, Annotation [C7H6F3N-H]+, Rule of HR True" 163.0365 19807.0 "Theoretical m/z 163.037074, Mass diff 0 (0 ppm), Formula C7H6F3O" 168.02554 576288.0 "Theoretical m/z 168.025552, Mass diff 0 (0.07 ppm), SMILES FC(F)C=1C=CC=C(N=CO)C1, Annotation [C8H7F2NO-3H]+, Rule of HR True" 173.03194 272722.0 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" 173.50755 34131.0 178.04784 113811.0 "Theoretical m/z 178.047974, Mass diff 0 (0 ppm), Formula C7H7F3NO" 188.03226 109696.0 "Theoretical m/z 188.031772, Mass diff 0 (2.59 ppm), SMILES FC(F)(F)C=1C=CC=C(N=CO)C1, Annotation [C8H6F3NO-H]+, Rule of HR True" 192.06305 82452.0 "Theoretical m/z 192.063624, Mass diff 0 (0 ppm), Formula C8H9F3NO" SCANNUMBER: 3521 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H10N3OCl INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N INCHI: SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Forchlorfenuron RETENTION_TIME: 6.068144 PRECURSOR_MZ: 248.0593 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 93.04498 1144138.0 "Theoretical m/z 93.044727, Mass diff 0 (2.72 ppm), SMILES N=1C=CC(N)=CC1, Annotation [C5H6N2-H]+, Rule of HR True" 94.06544 222850.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" 111.05567 15214406.0 "Theoretical m/z 111.055838, Mass diff 0 (0 ppm), Formula C5H7N2O" 129.02182 20609304.0 "Theoretical m/z 129.021406, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC(N)=C1, Annotation [C5H5ClN2+H]+, Rule of HR True" 137.03458 1954463.0 155.00107 2962225.0 "Theoretical m/z 155.001215, Mass diff 0 (0 ppm), Formula C6H4ClN2O" SCANNUMBER: 1109 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H15NO4 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N INCHI: SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: 3-Hydroxycarbofuran RETENTION_TIME: 2.534817 PRECURSOR_MZ: 238.1075 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 135.08051 61121.0 "Theoretical m/z 135.080448, Mass diff 0 (0.46 ppm), SMILES O(C=1C=CC=CC1)C(C)C, Annotation [C9H12O-H]+, Rule of HR True" 163.07562 1270756.0 "Theoretical m/z 163.075351, Mass diff 0 (1.65 ppm), SMILES OC1C=2C=CC=CC2OC1(C)C, Annotation [C10H12O2-H]+, Rule of HR True" 181.08611 3459316.0 "Theoretical m/z 181.08592, Mass diff 0 (1.05 ppm), SMILES OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C10H12O3+H]+, Rule of HR True" 207.06541 67306.0 "Theoretical m/z 207.065734, Mass diff 0 (0 ppm), Formula C11H11O4" 208.95668 38515.0 220.09669 446913.0 "Theoretical m/z 220.09682, Mass diff 0 (0.59 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2, Annotation [C12H15NO3-H]+, Rule of HR True" 238.10802 398788.0 "Theoretical m/z 238.107389, Mass diff 0.001 (2.65 ppm), SMILES OC(=NC)OC1=CC=CC2=C1OC(C)(C)C2O, Annotation [C12H15NO4+H]+, Rule of HR True" SCANNUMBER: 7519 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H17N3O7ClF3 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N INCHI: SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Indoxacarb RETENTION_TIME: 7.23968 PRECURSOR_MZ: 528.0795 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 38 104.04956 303700.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" 127.04175 99545.0 "Theoretical m/z 127.042199, Mass diff 0 (0 ppm), Formula C9H5N" 128.06201 117126.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 132.04463 290691.0 "Theoretical m/z 132.044939, Mass diff 0 (0 ppm), Formula C8H6NO" 134.0237 264912.0 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" 137.0152 94534.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 142.06526 75186.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" 149.01559 214826.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C2C(=C1)CCC2, Annotation [C9H9Cl-3H]+, Rule of HR True" 150.0106 1405054.0 "Theoretical m/z 150.011052, Mass diff 0 (0 ppm), Formula C8H5ClN" 155.06065 232073.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 160.05058 254333.0 "Theoretical m/z 160.051087, Mass diff 0 (0 ppm), Formula C8H6N3O" 162.01057 1521152.0 "Theoretical m/z 162.010507, Mass diff 0 (0.39 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-3H]+, Rule of HR True" 163.01862 86648.0 "Theoretical m/z 163.018332, Mass diff 0 (1.77 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-2H]+, Rule of HR False" 163.03091 132653.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" 164.02652 208730.0 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN-H]+, Rule of HR True" 165.03412 90438.0 "Theoretical m/z 165.033982, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)CCC2=C1, Annotation [C9H8ClN]+, Rule of HR False" 167.0258 357529.0 "Theoretical m/z 167.025821, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C2C(=C1)CC(O)C2, Annotation [C9H9ClO-H]+, Rule of HR True" 168.02145 1690027.0 "Theoretical m/z 168.022072, Mass diff 0 (0 ppm), Formula C3H4F2N3O3" 174.99464 101678.0 "Theoretical m/z 174.994521, Mass diff 0 (0.68 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-5H]+, Rule of HR True" 177.01054 92638.0 "Theoretical m/z 177.010171, Mass diff 0 (2.08 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-3H]+, Rule of HR True" 177.03394 231314.0 "Theoretical m/z 177.03404, Mass diff 0 (0 ppm), Formula C13H5O" 179.02611 358184.0 "Theoretical m/z 179.025821, Mass diff 0 (1.61 ppm), SMILES O=CC1CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO-H]+, Rule of HR True" 180.02089 413839.0 "Theoretical m/z 180.021076, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO-H]+, Rule of HR True" 182.03682 119810.0 "Theoretical m/z 182.036726, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C2C(=N)C(O)CC2=C1, Annotation [C9H8ClNO+H]+, Rule of HR True" 189.02151 643960.0 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" 190.00526 1446936.0 "Theoretical m/z 190.005416, Mass diff 0 (0.82 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-5H]+, Rule of HR True" 190.04744 486518.0 "Theoretical m/z 190.047738, Mass diff 0 (0 ppm), Formula C7H10O6" 194.03688 93119.0 "Theoretical m/z 194.036716, Mass diff 0 (0.84 ppm), SMILES ClC1=CC=C2C(=N)C(OC)CC2=C1, Annotation [C10H10ClNO-H]+, Rule of HR True" 195.02061 551503.0 "Theoretical m/z 195.02074, Mass diff 0 (0.67 ppm), SMILES O=CC1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C10H9ClO2-H]+, Rule of HR True" 203.01863 7362278.0 "Theoretical m/z 203.018866, Mass diff 0 (1.16 ppm), SMILES O=CNC1=CC=C(OC(F)(F)F)C=C1, Annotation [C8H6F3NO2-2H]+, Rule of HR False" 204.00897 308332.0 "Theoretical m/z 204.008496, Mass diff 0 (2.33 ppm), SMILES ClC=1C=CC=2C3=NNCOC3CC2C1, Annotation [C10H9ClN2O-4H]+, Rule of HR False" 207.02065 269934.0 "Theoretical m/z 207.02073, Mass diff 0 (0.39 ppm), SMILES O=C(OC)C1CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO2-3H]+, Rule of HR True" 208.01628 221573.0 "Theoretical m/z 208.015979, Mass diff 0 (1.44 ppm), SMILES O=CC1(O)C(=N)C2=CC=C(Cl)C=C2C1, Annotation [C10H8ClNO2-H]+, Rule of HR True" 215.04312 81774.0 "Theoretical m/z 215.043474, Mass diff 0 (0 ppm), Formula C5H12ClN2O5" 217.01668 489943.0 "Theoretical m/z 217.016865, Mass diff 0 (0 ppm), Formula C11H6ClN2O" 218.04218 536326.0 "Theoretical m/z 218.042337, Mass diff 0 (0.72 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NCOC, Annotation [C9H10F3NO2-3H]+, Rule of HR True" 219.03232 457473.0 "Theoretical m/z 219.032516, Mass diff 0 (0 ppm), Formula C11H8ClN2O" 223.01553 87858.0 "Theoretical m/z 223.015649, Mass diff 0 (0.53 ppm), SMILES O=C(OC)C1(O)CC2=CC=C(Cl)C=C2C1, Annotation [C11H11ClO3-3H]+, Rule of HR True" SCANNUMBER: 3798 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C18H28N2O3 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N INCHI: SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Iprovalicarb RETENTION_TIME: 6.291288 PRECURSOR_MZ: 321.218 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 116.07085 2061421.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NC)OC(C)C, Annotation [C5H11NO2-H]+, Rule of HR True" 117.10262 213026.0 "Theoretical m/z 117.10224, Mass diff 0 (3.25 ppm), SMILES N=C(O)C(N)C(C)C, Annotation [C5H12N2O+H]+, Rule of HR True" 119.0857 8088768.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=C(C=CC1C)CC, Annotation [C9H12-H]+, Rule of HR True" 144.06569 976637.0 "Theoretical m/z 144.065515, Mass diff 0 (1.22 ppm), SMILES OC(=NCCO)OC(C)C, Annotation [C6H13NO3-3H]+, Rule of HR True" 158.11795 349762.0 "Theoretical m/z 158.117557, Mass diff 0 (2.48 ppm), SMILES OC(=NCC(C)C)OC(C)C, Annotation [C8H17NO2-H]+, Rule of HR True" 161.09248 110448.0 "Theoretical m/z 161.09207, Mass diff 0 (2.55 ppm), SMILES N=C(O)CN=C(O)OC(C)C, Annotation [C6H12N2O3+H]+, Rule of HR True" 186.11298 1809182.0 "Theoretical m/z 186.113018, Mass diff -0.001 (0 ppm), Formula C9H16NO3" 203.13902 3619220.0 "Theoretical m/z 203.139021, Mass diff 0 (0 ppm), SMILES N=C(O)C(N=C(O)OC(C)C)C(C)C, Annotation [C9H18N2O3+H]+, Rule of HR True" 321.21719 658523.0 "Theoretical m/z 321.217268, Mass diff 0 (0.24 ppm), SMILES OC(=NC(C(O)=NC(C1=CC=C(C=C1)C)C)C(C)C)OC(C)C, Annotation [C18H28N2O3+H]+, Rule of HR True" SCANNUMBER: 2221 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H18N2O INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N INCHI: SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Isoproturon RETENTION_TIME: 4.953308 PRECURSOR_MZ: 207.1494 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 27 91.05442 804905.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.04957 254047.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 93.0575 33128.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 93.07003 116103.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.06519 63492.0 95.04929 164116.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 103.05439 51947.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" 104.0621 43995.0 "Theoretical m/z 104.062048, Mass diff 0 (0.5 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-2H]+, Rule of HR False" 105.04477 78368.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 105.06991 101627.0 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" 106.06517 86652.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 107.08415 19657.0 107.08563 575392.0 "Theoretical m/z 107.085524, Mass diff 0 (0.99 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10+H]+, Rule of HR True" 108.08108 26529.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" 109.0651 34575.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" 115.05431 109513.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 117.06998 312366.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 118.06519 123299.0 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-3H]+, Rule of HR True" 119.0606 36796.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" 119.07315 606574.0 "Theoretical m/z 119.072951, Mass diff 0 (1.67 ppm), SMILES NC1=CC=C(C=C1)CC, Annotation [C8H11N-2H]+, Rule of HR False" 120.04464 242145.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES O=CNC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 132.08089 72884.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 134.0966 1730390.0 "Theoretical m/z 134.096424, Mass diff 0 (1.31 ppm), SMILES NC1=CC=C(C=C1)C(C)C, Annotation [C9H13N-H]+, Rule of HR True" 137.09615 58215.0 "Theoretical m/z 137.09664, Mass diff 0 (0 ppm), Formula C9H13O" 147.0919 129941.0 "Theoretical m/z 147.092223, Mass diff 0 (0 ppm), Formula C9H11N2" 162.09142 42617.0 "Theoretical m/z 162.091343, Mass diff 0 (0.48 ppm), SMILES O=CNC1=CC=C(C=C1)C(C)C, Annotation [C10H13NO-H]+, Rule of HR True" 165.10242 74899.0 "Theoretical m/z 165.102232, Mass diff 0 (1.14 ppm), SMILES O=C(NC=1C=CC=CC1)N(C)C, Annotation [C9H12N2O+H]+, Rule of HR True" SCANNUMBER: 3991 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H10N2O2Cl2 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N INCHI: SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Linuron RETENTION_TIME: 6.428301 PRECURSOR_MZ: 249.0202 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 123.99524 160993.0 "Theoretical m/z 123.994851, Mass diff 0 (3.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" 125.00295 934482.0 "Theoretical m/z 125.002676, Mass diff 0 (2.19 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" 126.01085 53171.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" 127.0187 34132.0 "Theoretical m/z 127.018327, Mass diff 0 (2.94 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" 132.96072 2098030.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 133.96875 42332.0 142.00574 58394.0 "Theoretical m/z 142.005966, Mass diff 0 (0 ppm), Formula C6H5ClNO" 153.02165 907640.0 "Theoretical m/z 153.021951, Mass diff 0 (0 ppm), Formula C7H6ClN2" 154.02942 31975.0 159.97182 1453641.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" 160.97951 1564652.0 "Theoretical m/z 160.979356, Mass diff 0 (0.96 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N]+, Rule of HR False" 165.02161 76894.0 "Theoretical m/z 165.021402, Mass diff 0 (1.26 ppm), SMILES ClC1=CC=C(N=CNC)C=C1, Annotation [C8H9ClN2-3H]+, Rule of HR True" 167.0009 34764.0 "Theoretical m/z 167.001215, Mass diff 0 (0 ppm), Formula C7H4ClN2O" 173.98759 32777.0 "Theoretical m/z 173.987181, Mass diff 0 (2.35 ppm), SMILES ClC1=CC=C(N=C)C=C1Cl, Annotation [C7H5Cl2N+H]+, Rule of HR True" 181.0168 457538.0 "Theoretical m/z 181.016321, Mass diff 0 (2.65 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1, Annotation [C8H9ClN2O-3H]+, Rule of HR True" 182.02429 570846.0 216.99352 182540.0 "Theoretical m/z 216.993, Mass diff 0.001 (2.4 ppm), SMILES ClC1=CC=C(N=C(O)NC)C=C1Cl, Annotation [C8H8Cl2N2O-H]+, Rule of HR True" SCANNUMBER: 2948 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H11N2O2Br INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N INCHI: SMILES: CON(C(=O)Nc1ccc(cc1)Br)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Metobromuron RETENTION_TIME: 5.555997 PRECURSOR_MZ: 259.0081 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 90.03403 60649.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" 91.04183 2389714.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" 92.04957 214805.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 93.0575 47461.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 110.06014 105724.0 "Theoretical m/z 110.060589, Mass diff 0 (0 ppm), Formula C6H8NO" 119.0606 1438162.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" 120.06829 52547.0 131.06062 84354.0 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" 142.94916 1281698.0 "Theoretical m/z 142.949637, Mass diff 0 (0 ppm), Formula C5H4Br" 147.05553 745419.0 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" 148.06332 717928.0 169.95995 3654354.0 "Theoretical m/z 169.95998, Mass diff 0 (0.17 ppm), SMILES BrC1=CC=C(N)C=C1, Annotation [C6H6BrN-H]+, Rule of HR True" 170.96819 2866842.0 183.97557 70285.0 "Theoretical m/z 183.976186, Mass diff 0 (0 ppm), Formula C7H7BrN" 226.98169 352678.0 "Theoretical m/z 226.981449, Mass diff 0 (1.06 ppm), SMILES O=C(NC1=CC=C(Br)C=C1)NC, Annotation [C8H9BrN2O-H]+, Rule of HR True" SCANNUMBER: 2345 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H11N2O2Cl INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N INCHI: SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Monolinuron RETENTION_TIME: 5.086284 PRECURSOR_MZ: 215.0587 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 90.03403 245033.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-3H]+, Rule of HR True" 91.04183 266487.0 "Theoretical m/z 91.041647, Mass diff 0 (2.01 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" 92.0498 149734.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 93.0575 65470.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 98.99973 5081895.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 100.00744 171810.0 119.0606 1725493.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" 120.06829 76212.0 126.01085 4292995.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-H]+, Rule of HR True" 127.01831 4179362.0 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" 131.06062 91755.0 "Theoretical m/z 131.060923, Mass diff 0 (0 ppm), Formula C8H7N2" 140.02657 95768.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" 141.02174 52283.0 "Theoretical m/z 141.021951, Mass diff 0 (0 ppm), Formula C6H6ClN2" 147.05553 873918.0 "Theoretical m/z 147.055292, Mass diff 0 (1.62 ppm), SMILES O=C(NC=1C=CC=CC1)NC, Annotation [C8H10N2O-3H]+, Rule of HR True" 148.06332 1071865.0 183.03224 448058.0 "Theoretical m/z 183.031971, Mass diff 0 (1.47 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1)NC, Annotation [C8H9ClN2O-H]+, Rule of HR True" SCANNUMBER: 6056 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H19NO4 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N INCHI: SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fenoxycarb RETENTION_TIME: 7.007411 PRECURSOR_MZ: 302.1392 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 88.03963 3398675.0 "Theoretical m/z 88.039302, Mass diff 0 (3.72 ppm), SMILES N=C(O)OCC, Annotation [C3H7NO2-H]+, Rule of HR True" 116.07085 7870537.0 "Theoretical m/z 116.070606, Mass diff 0 (2.1 ppm), SMILES OC(=NCC)OCC, Annotation [C5H11NO2-H]+, Rule of HR True" 256.09756 3714539.0 "Theoretical m/z 256.09682, Mass diff 0.001 (2.89 ppm), SMILES OC=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C15H15NO3-H]+, Rule of HR True" 302.13986 4154405.0 "Theoretical m/z 302.138685, Mass diff 0.001 (3.89 ppm), SMILES OC(=NCCOC1=CC=C(OC=2C=CC=CC2)C=C1)OCC, Annotation [C17H19NO4+H]+, Rule of HR True" SCANNUMBER: 1173 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H12N2O INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N INCHI: SMILES: CN(C(=Nc1ccccc1)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fenuron RETENTION_TIME: 2.603287 PRECURSOR_MZ: 165.1026 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 90.94795 13666.0 92.04957 465012.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 93.0575 10288.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 95.0478 10698.0 95.04929 620773.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 104.96333 7099.0 105.04477 391134.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 120.04464 89335.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" SCANNUMBER: 2001 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H15NO2 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N INCHI: SMILES: CN=C(Oc1ccccc1C(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Isoprocarb RETENTION_TIME: 4.552796 PRECURSOR_MZ: 194.1181 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 95.04929 1741248.0 "Theoretical m/z 95.049139, Mass diff 0 (1.59 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 137.09615 1255669.0 "Theoretical m/z 137.096098, Mass diff 0 (0.38 ppm), SMILES OC=1C=CC=CC1C(C)C, Annotation [C9H12O+H]+, Rule of HR True" 152.07103 658146.0 "Theoretical m/z 152.0706, Mass diff 0 (2.82 ppm), SMILES OC(=NC)OC=1C=CC=CC1, Annotation [C8H9NO2+H]+, Rule of HR True" 194.11743 393850.0 "Theoretical m/z 194.117552, Mass diff 0 (0.63 ppm), SMILES OC(=NC)OC=1C=CC=CC1C(C)C, Annotation [C11H15NO2+H]+, Rule of HR True" SCANNUMBER: 8910 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C19H18N3O4Cl INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N INCHI: SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Pyraclostrobin RETENTION_TIME: 7.421628 PRECURSOR_MZ: 388.107 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 162.0554 983545.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-3H]+, Rule of HR True" 163.06332 1950324.0 "Theoretical m/z 163.062781, Mass diff 0.001 (3.31 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-2H]+, Rule of HR False" 164.07108 4818863.0 "Theoretical m/z 164.070606, Mass diff 0 (2.89 ppm), SMILES O=C(OC)NC=1C=CC=CC1C, Annotation [C9H11NO2-H]+, Rule of HR True" 194.08186 23217608.0 "Theoretical m/z 194.081165, Mass diff 0.001 (3.58 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1C, Annotation [C10H13NO3-H]+, Rule of HR True" 296.05423 282175.0 296.05969 5986147.0 "Theoretical m/z 296.058526, Mass diff 0.001 (3.93 ppm), SMILES ClC1=CC=C(C=C1)N2N=C(OCC=3C=CC=CC3N)C=C2, Annotation [C16H14ClN3O-3H]+, Rule of HR True" 324.05402 1024635.0 "Theoretical m/z 324.05343, Mass diff 0.001 (1.82 ppm), SMILES O=CNC=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C17H14ClN3O2-3H]+, Rule of HR True" 356.07611 701579.0 356.08151 2958382.0 "Theoretical m/z 356.080194, Mass diff -0.002 (0 ppm), Formula C18H15ClN3O3" 357.08807 317478.0 388.10776 6476718.0 "Theoretical m/z 388.105848, Mass diff 0.002 (4.93 ppm), SMILES O=C(OC)N(OC)C=1C=CC=CC1COC2=NN(C=C2)C3=CC=C(Cl)C=C3, Annotation [C19H18ClN3O4+H]+, Rule of HR True" SCANNUMBER: 3358 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H20N2O INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N INCHI: SMILES: CC1CCCCC1NC(=Nc1ccccc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Siduron_1 RETENTION_TIME: 5.922128 PRECURSOR_MZ: 233.1652 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 92.0498 933541.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 93.0575 170423.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 94.06544 14211722.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" 95.04929 2073643.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 97.10134 599721.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" 105.04506 1075144.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 120.04464 1602718.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 137.07117 1760320.0 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" SCANNUMBER: 3451 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H20N2O INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N INCHI: SMILES: CC1CCCCC1NC(=Nc1ccccc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Siduron_2 RETENTION_TIME: 6.048454 PRECURSOR_MZ: 233.1654 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 92.04957 227079.0 "Theoretical m/z 92.049472, Mass diff 0 (1.06 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 93.0575 48287.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 94.06519 3308508.0 95.04929 491391.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 97.10134 147324.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" 105.04477 331107.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 120.04464 414038.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 137.07117 494688.0 "Theoretical m/z 137.070936, Mass diff 0 (1.71 ppm), SMILES OC(=NC=1C=CC=CC1)N, Annotation [C7H8N2O+H]+, Rule of HR True" SCANNUMBER: 6489 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H16NOClS INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N INCHI: SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Thiobencarb RETENTION_TIME: 7.094566 PRECURSOR_MZ: 258.0717 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 89.03883 1114558.0 "Theoretical m/z 89.038575, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 98.99973 585236.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 125.01533 28327212.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" SCANNUMBER: 5946 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H10N2O3ClF3 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N INCHI: SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Triflumuron RETENTION_TIME: 6.978649 PRECURSOR_MZ: 359.0412 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 113.01541 658622.0 "Theoretical m/z 113.015257, Mass diff 0 (1.36 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" 129.01042 138249.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" 138.011 140957.0 "Theoretical m/z 138.010502, Mass diff 0 (3.61 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" 138.99484 9851099.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" 139.00452 474854.0 156.02116 3353307.0 "Theoretical m/z 156.02107, Mass diff 0 (0.57 ppm), SMILES ClC=1C=CC=CC1C(=N)O, Annotation [C7H6ClNO+H]+, Rule of HR True" 178.04784 200379.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" SCANNUMBER: 3629 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H13NO2 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N INCHI: SMILES: CC(OC(=Nc1ccccc1)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Propham RETENTION_TIME: 6.134321 PRECURSOR_MZ: 180.1022 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 91.05442 8291.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.0575 2806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 95.04929 8647.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 96.04461 67785.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 97.02845 206258.0 105.0335 4841.0 105.04477 6538.0 106.02882 185730.0 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" 109.02843 2611.0 "Theoretical m/z 109.028954, Mass diff 0 (0 ppm), Formula C6H5O2" 117.0574 2236.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" 124.03935 187312.0 "Theoretical m/z 124.039853, Mass diff 0 (0 ppm), Formula C6H6NO2" 134.0237 14609.0 "Theoretical m/z 134.024203, Mass diff 0 (0 ppm), Formula C7H4NO2" 152.0343 3135.0 SCANNUMBER: 1562 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H15NO3 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N INCHI: SMILES: CN=C(Oc1ccccc1OC(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Propoxur RETENTION_TIME: 3.894733 PRECURSOR_MZ: 210.1129 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 93.03366 11976.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 111.04436 1112660.0 "Theoretical m/z 111.044058, Mass diff 0 (2.72 ppm), SMILES OC=1C=CC=CC1O, Annotation [C6H6O2+H]+, Rule of HR True" 153.09126 254920.0 "Theoretical m/z 153.091001, Mass diff 0 (1.69 ppm), SMILES OC=1C=CC=CC1OC(C)C, Annotation [C9H12O2+H]+, Rule of HR True" 168.06589 785437.0 "Theoretical m/z 168.065519, Mass diff 0 (2.21 ppm), SMILES OC(=NC)OC=1C=CC=CC1O, Annotation [C8H9NO3+H]+, Rule of HR True" 199.97662 26875.0 210.11256 38244.0 "Theoretical m/z 210.112471, Mass diff 0 (0.43 ppm), SMILES OC(=NC)OC=1C=CC=CC1OC(C)C, Annotation [C11H15NO3+H]+, Rule of HR True" SCANNUMBER: 4942 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H16N2OCl2 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N INCHI: SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Neburon RETENTION_TIME: 6.834164 PRECURSOR_MZ: 275.0721 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 88.11217 614563.0 114.09161 31817.0 "Theoretical m/z 114.091889, Mass diff 0 (0 ppm), Formula C6H12NO" 123.99487 30163.0 "Theoretical m/z 123.994851, Mass diff 0 (0.15 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" 125.00258 66386.0 "Theoretical m/z 125.002676, Mass diff 0 (0.77 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-2H]+, Rule of HR False" 127.01831 315476.0 "Theoretical m/z 127.018327, Mass diff 0 (0.13 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN]+, Rule of HR False" 132.96072 198326.0 "Theoretical m/z 132.96118, Mass diff 0 (0 ppm), Formula C5H3Cl2" 152.99777 149347.0 159.97182 1502459.0 "Theoretical m/z 159.971531, Mass diff 0 (1.81 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N-H]+, Rule of HR True" 161.98734 127589.0 "Theoretical m/z 161.987181, Mass diff 0 (0.98 ppm), SMILES ClC1=CC=C(N)C=C1Cl, Annotation [C6H5Cl2N+H]+, Rule of HR True" 172.9666 45053.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" 173.50816 20256.0 187.96652 106090.0 "Theoretical m/z 187.966449, Mass diff 0 (0.38 ppm), SMILES ClC1=CC=C(N=CO)C=C1Cl, Annotation [C7H5Cl2NO-H]+, Rule of HR True" SCANNUMBER: 1410 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H18N4O2 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N INCHI: SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Pirimicarb RETENTION_TIME: 2.886323 PRECURSOR_MZ: 239.1508 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 85.07622 1062158.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CNC)CC, Annotation [C4H10N2-H]+, Rule of HR True" 94.05271 17085.0 109.07641 1234692.0 "Theoretical m/z 109.076025, Mass diff 0 (3.53 ppm), SMILES N=1C=NC(=C(C1)C)C, Annotation [C6H8N2+H]+, Rule of HR True" 123.0557 18419.0 "Theoretical m/z 123.055286, Mass diff 0 (3.36 ppm), SMILES OC1=NC=NC(=C1C)C, Annotation [C6H8N2O-H]+, Rule of HR True" 124.06345 155955.0 137.07117 726268.0 "Theoretical m/z 137.071488, Mass diff 0 (0 ppm), Formula C7H9N2O" 138.0789 659866.0 139.08681 37108.0 "Theoretical m/z 139.087138, Mass diff 0 (0 ppm), Formula C7H11N2O" 150.10287 446134.0 "Theoretical m/z 150.102573, Mass diff 0 (1.98 ppm), SMILES N=1C=C(C(=NC1N(C)C)C)C, Annotation [C8H13N3-H]+, Rule of HR True" 152.08211 433568.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC=1N=C(N=C(C1C)C)NC, Annotation [C7H11N3O-H]+, Rule of HR True" 166.09756 38582.0 "Theoretical m/z 166.097492, Mass diff 0 (0.41 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O-H]+, Rule of HR True" 167.10577 250650.0 168.11327 14402.0 "Theoretical m/z 168.113142, Mass diff 0 (0.76 ppm), SMILES OC=1N=C(N=C(C1C)C)N(C)C, Annotation [C8H13N3O+H]+, Rule of HR True" 180.11363 53047.0 "Theoretical m/z 180.113687, Mass diff 0 (0 ppm), Formula C9H14N3O" 182.12914 1046026.0 "Theoretical m/z 182.129337, Mass diff 0 (0 ppm), Formula C9H16N3O" 195.16029 68565.0 "Theoretical m/z 195.160972, Mass diff 0 (0 ppm), Formula C10H19N4" SCANNUMBER: 3089 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H17NO2 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N INCHI: SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Promecarb RETENTION_TIME: 5.65392 PRECURSOR_MZ: 208.1339 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 109.0651 1911986.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OC1=CC=CC(=C1)C, Annotation [C7H8O+H]+, Rule of HR True" 151.1118 3833728.0 "Theoretical m/z 151.111738, Mass diff 0 (0.41 ppm), SMILES OC=1C=C(C=C(C1)C(C)C)C, Annotation [C10H14O+H]+, Rule of HR True" 208.13309 173991.0 "Theoretical m/z 208.133207, Mass diff 0 (0.56 ppm), SMILES OC(=NC)OC=1C=C(C=C(C1)C(C)C)C, Annotation [C12H17NO2+H]+, Rule of HR True" SCANNUMBER: 2984 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H17N5S INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N INCHI: SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Ametryn RETENTION_TIME: 4.38309 PRECURSOR_MZ: 228.1282 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 85.05116 494786.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 91.03273 2410460.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 96.05421 57071.0 96.05572 4102907.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(=C)C(=NCC)N, Annotation [C4H9N3-3H]+, Rule of HR True" 102.03746 125646.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" 110.04619 527391.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 113.08218 433234.0 "Theoretical m/z 113.082172, Mass diff 0 (0.07 ppm), SMILES N(=CN)C(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" 116.0279 3479269.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" 138.07761 1659836.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" 140.09331 43027.0 "Theoretical m/z 140.093077, Mass diff 0 (1.67 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5+H]+, Rule of HR True" 144.05919 1428619.0 "Theoretical m/z 144.058994, Mass diff 0 (1.36 ppm), SMILES N(=CSC)C(=NCC)N, Annotation [C5H11N3S-H]+, Rule of HR True" 158.04967 1355067.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" 184.06534 61690.0 "Theoretical m/z 184.065143, Mass diff 0 (1.07 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S-H]+, Rule of HR True" 186.08095 4152044.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1NC(N=C(SC)N1)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" 228.12772 94575.0 "Theoretical m/z 228.127745, Mass diff 0 (0.11 ppm), SMILES N=1C(=NCC)NC(=NC(C)C)NC1SC, Annotation [C9H17N5S+H]+, Rule of HR True" SCANNUMBER: 7002 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C22H17N3O5 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N INCHI: SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Azoxystrobin RETENTION_TIME: 6.9269 PRECURSOR_MZ: 404.1249 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 46 120.04499 298934.0 "Theoretical m/z 120.044393, Mass diff 0.001 (4.97 ppm), SMILES N#CC=1C=CC=CC1O, Annotation [C7H5NO+H]+, Rule of HR True" 129.04543 475852.0 "Theoretical m/z 129.045273, Mass diff -0.001 (0 ppm), Formula C8H5N2" 130.0406 263606.0 "Theoretical m/z 130.040522, Mass diff -0.001 (0 ppm), Formula C7H4N3" 133.05293 386291.0 "Theoretical m/z 133.052764, Mass diff -0.001 (0 ppm), Formula C8H7NO" 134.06076 1413032.0 "Theoretical m/z 134.060589, Mass diff -0.001 (0 ppm), Formula C8H8NO" 141.04556 164042.0 "Theoretical m/z 141.045273, Mass diff -0.001 (0 ppm), Formula C9H5N2" 143.06114 793237.0 "Theoretical m/z 143.060923, Mass diff -0.001 (0 ppm), Formula C9H7N2" 145.02927 438571.0 "Theoretical m/z 145.028954, Mass diff -0.001 (0 ppm), Formula C9H5O2" 145.0527 469026.0 "Theoretical m/z 145.052216, Mass diff 0 (3.33 ppm), SMILES N#CC=1C=CC=CC1OC=C, Annotation [C9H7NO]+, Rule of HR False" 155.06116 174099.0 "Theoretical m/z 155.060923, Mass diff -0.001 (0 ppm), Formula C10H7N2" 156.04523 1265874.0 "Theoretical m/z 156.044939, Mass diff -0.001 (0 ppm), Formula C10H6NO" 169.04019 657911.0 "Theoretical m/z 169.039636, Mass diff 0.001 (3.28 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-3H]+, Rule of HR True" 170.04799 171763.0 171.03239 360415.0 171.05582 571918.0 "Theoretical m/z 171.055286, Mass diff 0.001 (3.12 ppm), SMILES N=1C=NC(OC=2C=CC=CC2)=CC1, Annotation [C10H8N2O-H]+, Rule of HR True" 172.03992 1796369.0 "Theoretical m/z 172.039306, Mass diff 0.001 (3.57 ppm), SMILES N=COC=1C=CC=CC1C=COC, Annotation [C10H11NO2-5H]+, Rule of HR True" 173.04782 282353.0 177.05542 349400.0 "Theoretical m/z 177.054615, Mass diff 0.001 (4.55 ppm), SMILES O=C(O)C(=COC)C=1C=CC=CC1, Annotation [C10H10O3-H]+, Rule of HR True" 182.04868 292236.0 182.0724 305597.0 "Theoretical m/z 182.073165, Mass diff 0 (0 ppm), Formula C13H10O" 183.05617 4029271.0 "Theoretical m/z 183.055292, Mass diff 0.001 (4.8 ppm), SMILES N=1C=NC(OC=2C=CC=CC2C)=CC1, Annotation [C11H10N2O-3H]+, Rule of HR True" 199.05089 723420.0 "Theoretical m/z 199.050201, Mass diff 0.001 (3.46 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-5H]+, Rule of HR True" 200.03506 1025293.0 "Theoretical m/z 200.034225, Mass diff 0.001 (4.18 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC=N, Annotation [C11H11NO3-5H]+, Rule of HR True" 201.04263 1807636.0 201.06636 510108.0 "Theoretical m/z 201.065851, Mass diff 0.001 (2.53 ppm), SMILES N=CN=COC=1C=CC=CC1C=COC, Annotation [C11H12N2O2-3H]+, Rule of HR True" 210.04311 1974682.0 210.0668 342264.0 "Theoretical m/z 210.066737, Mass diff -0.001 (0 ppm), Formula C12H8N3O" 211.05078 355209.0 "Theoretical m/z 211.050752, Mass diff -0.001 (0 ppm), Formula C12H7N2O2" 216.06657 1168439.0 "Theoretical m/z 216.065515, Mass diff 0.001 (4.88 ppm), SMILES O=CC(=COC)C=1C=CC=CC1OC(=N)C, Annotation [C12H13NO3-3H]+, Rule of HR True" 246.07988 182890.0 272.0834 1282380.0 "Theoretical m/z 272.082387, Mass diff -0.002 (0 ppm), Formula C17H10N3O" 273.06769 795436.0 "Theoretical m/z 273.066403, Mass diff -0.002 (0 ppm), Formula C17H9N2O2" 273.0907 1168355.0 "Theoretical m/z 273.091555, Mass diff 0 (0 ppm), Formula C19H13O2" 274.07443 221912.0 275.08304 260482.0 "Theoretical m/z 275.082053, Mass diff -0.002 (0 ppm), Formula C17H11N2O2" 287.08322 453884.0 "Theoretical m/z 287.082053, Mass diff -0.002 (0 ppm), Formula C18H11N2O2" 288.06744 172169.0 "Theoretical m/z 288.066068, Mass diff -0.002 (0 ppm), Formula C18H10NO3" 300.07855 1244681.0 "Theoretical m/z 300.077302, Mass diff -0.002 (0 ppm), Formula C18H10N3O2" 301.08551 3241347.0 "Theoretical m/z 301.08457, Mass diff 0.001 (3.12 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C)=C2, Annotation [C18H13N3O2-2H]+, Rule of HR False" 312.07855 219216.0 "Theoretical m/z 312.077302, Mass diff -0.002 (0 ppm), Formula C19H10N3O2" 315.10245 205186.0 "Theoretical m/z 315.102119, Mass diff -0.001 (0 ppm), Formula C21H15O3" 316.10916 292099.0 "Theoretical m/z 316.108045, Mass diff 0.001 (3.53 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=C)=C2, Annotation [C19H13N3O2+H]+, Rule of HR True" 328.07382 3766201.0 "Theoretical m/z 328.072216, Mass diff -0.002 (0 ppm), Formula C19H10N3O3" 329.08087 15964814.0 "Theoretical m/z 329.079504, Mass diff 0.001 (4.15 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=CO)=C2, Annotation [C19H13N3O3-2H]+, Rule of HR False" 344.10461 2718360.0 "Theoretical m/z 344.102955, Mass diff 0.002 (4.81 ppm), SMILES N#CC=1C=CC=CC1OC2=NC=NC(OC=3C=CC=CC3C=COC)=C2, Annotation [C20H15N3O3-H]+, Rule of HR True" 372.10004 167044.0 "Theoretical m/z 372.098431, Mass diff -0.002 (0 ppm), Formula C21H14N3O4" SCANNUMBER: 7850 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C20H23NO3 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N INCHI: SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Benalaxyl RETENTION_TIME: 7.079875 PRECURSOR_MZ: 326.1756 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 91.05441 11560916.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 105.0702 367839.0 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" 106.06546 647312.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 120.081 385637.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" 121.08883 11501126.0 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" 122.09673 517871.0 "Theoretical m/z 122.096426, Mass diff 0 (2.49 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N+H]+, Rule of HR True" 133.08878 546024.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" 148.11217 23207426.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" SCANNUMBER: 6328 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C18H12N2OCl2 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N INCHI: SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Boscalid RETENTION_TIME: 6.811709 PRECURSOR_MZ: 343.0408 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 27 96.04461 588528.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 111.99506 131288.0 "Theoretical m/z 111.994854, Mass diff 0 (1.84 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN-H]+, Rule of HR True" 112.03961 562594.0 114.01087 183518.0 "Theoretical m/z 114.010504, Mass diff 0 (3.21 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN+H]+, Rule of HR True" 130.00558 256565.0 "Theoretical m/z 130.005966, Mass diff 0 (0 ppm), Formula C5H5ClNO" 139.99011 1220289.0 "Theoretical m/z 139.990316, Mass diff 0 (0 ppm), Formula C6H3ClNO" 152.06248 66998.0 216.08105 60699.0 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" 227.07349 93814.0 228.08148 96430.0 "Theoretical m/z 228.081324, Mass diff -0.001 (0 ppm), Formula C17H10N" 229.08876 93365.0 230.03716 77307.0 "Theoretical m/z 230.036716, Mass diff 0 (1.93 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CO, Annotation [C13H10ClNO-H]+, Rule of HR True" 238.04195 58994.0 "Theoretical m/z 238.042352, Mass diff 0 (0 ppm), Formula C15H9ClN" 242.08464 181011.0 243.09259 680474.0 "Theoretical m/z 243.092223, Mass diff -0.001 (0 ppm), Formula C17H11N2" 244.09969 317520.0 253.07672 424600.0 "Theoretical m/z 253.076018, Mass diff 0.001 (2.77 ppm), SMILES N=1C=CC=C(C1)C=NC=2C=CC=CC2C=3C=CC=CC3, Annotation [C18H14N2-5H]+, Rule of HR True" 254.08458 657164.0 264.05807 118437.0 "Theoretical m/z 264.058002, Mass diff -0.001 (0 ppm), Formula C17H11ClN" 270.07944 187992.0 271.08762 5868577.0 "Theoretical m/z 271.086603, Mass diff 0.001 (3.75 ppm), SMILES OC(=NC=1C=CC=CC1C=2C=CC=CC2)C=3C=NC=CC3, Annotation [C18H14N2O-3H]+, Rule of HR True" 272.09424 5476461.0 279.0686 68522.0 "Theoretical m/z 279.068901, Mass diff 0 (0 ppm), Formula C17H12ClN2" 289.05276 1245064.0 "Theoretical m/z 289.052698, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=CC=3C=NC=CC3, Annotation [C18H13ClN2-3H]+, Rule of HR True" 305.04871 107573.0 "Theoretical m/z 305.048166, Mass diff -0.001 (0 ppm), Formula C18H10ClN2O" 306.05643 72921.0 307.06335 2958245.0 "Theoretical m/z 307.063282, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC(=CC1)C=2C=CC=CC2N=C(O)C=3C=NC=CC3, Annotation [C18H13ClN2O-H]+, Rule of HR True" SCANNUMBER: 2756 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H16N2O3 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N INCHI: SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Carbetamide RETENTION_TIME: 3.923062 PRECURSOR_MZ: 237.1238 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 85.07622 86855.0 "Theoretical m/z 85.076573, Mass diff 0 (0 ppm), Formula C4H9N2" 100.07591 86451.0 "Theoretical m/z 100.075687, Mass diff 0 (2.23 ppm), SMILES OC(=NCC)CC, Annotation [C5H11NO-H]+, Rule of HR True" 118.08654 1614784.0 "Theoretical m/z 118.086256, Mass diff 0 (2.41 ppm), SMILES OC(=NCC)C(O)C, Annotation [C5H11NO2+H]+, Rule of HR True" 120.04464 757563.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 126.01047 99599.0 138.05496 54640.0 "Theoretical m/z 138.05496, Mass diff 0 (0 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2+H]+, Rule of HR True" 144.06567 88684.0 "Theoretical m/z 144.066068, Mass diff 0 (0 ppm), Formula C6H10NO3" 164.0705 45687.0 "Theoretical m/z 164.070606, Mass diff 0 (0.65 ppm), SMILES OC(=NC=1C=CC=CC1)OCC, Annotation [C9H11NO2-H]+, Rule of HR True" 192.0659 2143350.0 "Theoretical m/z 192.066068, Mass diff 0 (0 ppm), Formula C10H10NO3" 237.07993 102575.0 237.09068 314588.0 237.12401 187935.0 "Theoretical m/z 237.123365, Mass diff 0.001 (2.72 ppm), SMILES OC(=NC=1C=CC=CC1)OC(C(O)=NCC)C, Annotation [C12H16N2O3+H]+, Rule of HR True" SCANNUMBER: 6914 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H14N3O3Cl2F3 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N INCHI: SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Carfentrazone ethyl RETENTION_TIME: 6.898515 PRECURSOR_MZ: 412.045 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 75 87.03558 102938.0 "Theoretical m/z 87.035302, Mass diff 0 (3.19 ppm), SMILES FCNC(=N)C, Annotation [C3H7FN2-3H]+, Rule of HR True" 92.03108 108928.0 "Theoretical m/z 92.030633, Mass diff 0 (4.85 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" 140.99028 93612.0 "Theoretical m/z 140.990182, Mass diff 0 (0.69 ppm), SMILES FC1=CC=C(C(Cl)=C1)C, Annotation [C7H6ClF-3H]+, Rule of HR True" 168.00159 290200.0 "Theoretical m/z 168.002086, Mass diff 0 (0 ppm), Formula C3HF3N3O2" 168.98535 256214.0 "Theoretical m/z 168.986102, Mass diff 0 (0 ppm), Formula C3F3N2O3" 169.00954 280404.0 "Theoretical m/z 169.010111, Mass diff 0 (0 ppm), Formula C8H3F2O2" 169.99326 139258.0 "Theoretical m/z 169.993958, Mass diff 0 (0 ppm), Formula C5H7Cl2FN" 176.0387 59605.0 "Theoretical m/z 176.039078, Mass diff 0 (0 ppm), Formula C6H8ClFN3" 176.96758 2472383.0 "Theoretical m/z 176.967865, Mass diff 0 (0 ppm), Formula C2HClF3N2O2" 183.0123 267100.0 "Theoretical m/z 183.011987, Mass diff 0 (1.71 ppm), SMILES FC1=CC(Cl)=CC=C1NN=CC, Annotation [C8H8ClFN2-3H]+, Rule of HR True" 183.99632 81664.0 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-3H]+, Rule of HR True" 186.01216 91455.0 "Theoretical m/z 186.011646, Mass diff 0.001 (2.76 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)C, Annotation [C8H7ClFNO-H]+, Rule of HR True" 194.98845 136592.0 "Theoretical m/z 194.989207, Mass diff 0 (0 ppm), Formula C6H6Cl2FN2" 195.99637 326492.0 "Theoretical m/z 195.997001, Mass diff 0 (0 ppm), Formula C4HF3N3O3" 197.00471 52605.0 "Theoretical m/z 197.005025, Mass diff 0 (0 ppm), Formula C9H3F2O3" 201.9623 154634.0 "Theoretical m/z 201.962112, Mass diff 0 (0.93 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-5H]+, Rule of HR True" 203.97847 447264.0 "Theoretical m/z 203.977762, Mass diff 0.001 (3.47 ppm), SMILES FC=1C=C(Cl)C(=CC1N)CCCl, Annotation [C8H8Cl2FN-3H]+, Rule of HR True" 204.96245 1832179.0 "Theoretical m/z 204.962779, Mass diff 0 (0 ppm), Formula C3HClF3N2O3" 206.02895 92544.0 "Theoretical m/z 206.029656, Mass diff 0 (0 ppm), Formula C7H7ClF2N3" 207.03662 171674.0 "Theoretical m/z 207.036994, Mass diff 0 (0 ppm), Formula C10H5F2N2O" 209.02803 384802.0 "Theoretical m/z 209.028179, Mass diff 0 (0 ppm), Formula C10H7ClFN2" 209.99982 113563.0 "Theoretical m/z 209.999066, Mass diff 0.001 (3.59 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-4H]+, Rule of HR False" 211.00719 472507.0 "Theoretical m/z 211.006891, Mass diff 0 (1.42 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-3H]+, Rule of HR True" 212.01517 66934.0 "Theoretical m/z 212.014716, Mass diff 0 (2.14 ppm), SMILES O=CN(N=CC)C1=CC=C(Cl)C=C1F, Annotation [C9H8ClFN2O-2H]+, Rule of HR False" 213.00288 312895.0 "Theoretical m/z 213.003107, Mass diff 0 (0 ppm), Formula C9H4ClF2N2" 214.01096 51013.0 "Theoretical m/z 214.011588, Mass diff 0 (0 ppm), Formula C9H3F3NO2" 215.02534 55407.0 "Theoretical m/z 215.025681, Mass diff 0 (0 ppm), Formula C11H4FN2O2" 220.9915 95557.0 "Theoretical m/z 220.991794, Mass diff 0 (0 ppm), Formula C10H3ClFN2O" 221.97609 58129.0 "Theoretical m/z 221.976952, Mass diff 0 (0 ppm), Formula C7H3ClF2NO3" 222.00006 181469.0 "Theoretical m/z 221.999071, Mass diff 0.001 (4.45 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-6H]+, Rule of HR False" 223.00748 74723.0 "Theoretical m/z 223.006896, Mass diff 0.001 (2.62 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)C, Annotation [C10H10ClFN2O-5H]+, Rule of HR True" 223.9912 1241221.0 "Theoretical m/z 223.991459, Mass diff 0 (0 ppm), Formula C10H4ClFNO2" 226.03568 99992.0 "Theoretical m/z 226.035885, Mass diff 0 (0 ppm), Formula C7H8ClF3N3" 227.98999 56867.0 "Theoretical m/z 227.990684, Mass diff 0 (0 ppm), Formula C6H6Cl2F2N3" 228.9734 154659.0 "Theoretical m/z 228.973557, Mass diff 0 (0 ppm), Formula C9H4Cl2FN2" 228.99759 849754.0 "Theoretical m/z 228.998022, Mass diff 0 (0 ppm), Formula C9H4ClF2N2O" 229.9576 291454.0 "Theoretical m/z 229.95703, Mass diff 0.001 (2.48 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-5H]+, Rule of HR True" 230.96507 364210.0 "Theoretical m/z 230.964855, Mass diff 0 (0.93 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-4H]+, Rule of HR False" 231.97353 309882.0 "Theoretical m/z 231.97268, Mass diff 0.001 (3.66 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-3H]+, Rule of HR True" 232.98094 634253.0 "Theoretical m/z 232.980505, Mass diff 0 (1.87 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H8Cl2FNO-2H]+, Rule of HR False" 233.00957 190835.0 "Theoretical m/z 233.009336, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2" 233.99303 64478.0 "Theoretical m/z 233.993351, Mass diff 0 (0 ppm), Formula C9H4ClF3NO" 236.01566 50291.0 "Theoretical m/z 236.015924, Mass diff 0 (0 ppm), Formula C11H4F2NO3" 239.00291 79639.0 "Theoretical m/z 239.003501, Mass diff 0 (0 ppm), Formula C7H6ClF2N2O3" 240.99757 4112806.0 "Theoretical m/z 240.998022, Mass diff 0 (0 ppm), Formula C10H4ClF2N2O" 242.00581 1279056.0 "Theoretical m/z 242.006334, Mass diff 0 (0 ppm), Formula C7H8Cl2F2N3" 246.98367 100821.0 "Theoretical m/z 246.983575, Mass diff 0 (0.38 ppm), SMILES O=CN(N)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C9H9Cl2FN2O-3H]+, Rule of HR True" 248.98016 83634.0 "Theoretical m/z 248.980928, Mass diff 0 (0 ppm), Formula C6H6Cl2F3N2O" 248.9865 48588.0 "Theoretical m/z 248.986708, Mass diff 0 (0 ppm), Formula C11H3ClFN2O2" 249.9944 112801.0 "Theoretical m/z 249.99502, Mass diff 0 (0 ppm), Formula C8H7Cl2FN3O" 251.02658 84213.0 "Theoretical m/z 251.026823, Mass diff 0 (0 ppm), Formula C11H5F2N2O3" 252.03403 720952.0 "Theoretical m/z 252.03468, Mass diff 0 (0 ppm), Formula C13H12Cl2N" 256.96869 464576.0 "Theoretical m/z 256.969614, Mass diff 0 (0 ppm), Formula C7H5Cl2F2N2O2" 257.95212 120792.0 "Theoretical m/z 257.951934, Mass diff 0 (0.72 ppm), SMILES O=CNC=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C10H8Cl2FNO2-5H]+, Rule of HR True" 258.96021 600062.0 "Theoretical m/z 258.959764, Mass diff 0 (1.72 ppm), SMILES O=C(OC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C10H10Cl2FNO2-6H]+, Rule of HR False" 261.00433 486923.0 "Theoretical m/z 261.003692, Mass diff 0.001 (2.45 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1F)N(CC)C(F)F, Annotation [C10H10ClF3N2O-5H]+, Rule of HR True" 268.00449 56951.0 "Theoretical m/z 268.005585, Mass diff 0.001 (0 ppm), Formula C8H9Cl2FN3O2" 268.99277 70677.0 "Theoretical m/z 268.993623, Mass diff 0 (0 ppm), Formula C13H8Cl2FO" 270.00082 107703.0 "Theoretical m/z 270.001249, Mass diff 0 (0 ppm), Formula C8H8Cl2F2N3O" 270.98462 439596.0 "Theoretical m/z 270.983581, Mass diff 0.001 (3.84 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CCCl, Annotation [C11H11Cl2FN2O-5H]+, Rule of HR True" 274.97897 367619.0 "Theoretical m/z 274.978484, Mass diff 0 (1.77 ppm), SMILES O=C(OC)C(Cl)CC1=CC(NN)=C(F)C=C1Cl, Annotation [C10H11Cl2FN2O2-5H]+, Rule of HR True" 276.97476 4577284.0 "Theoretical m/z 276.975842, Mass diff 0.001 (0 ppm), Formula C7H6Cl2F3N2O2" 280.02945 127558.0 "Theoretical m/z 280.030195, Mass diff 0.001 (2.66 ppm), SMILES O=C(OCC)C(Cl)CC1=CC(N)=C(F)C=C1Cl, Annotation [C11H12Cl2FNO2+H]+, Rule of HR True" 282.0246 396042.0 "Theoretical m/z 282.025258, Mass diff 0 (0 ppm), Formula C14H11Cl2FN" 284.96323 117220.0 "Theoretical m/z 284.963386, Mass diff 0 (0 ppm), Formula C11H4Cl2FN2O2" 288.01102 1894072.0 "Theoretical m/z 288.01012, Mass diff 0.001 (3.12 ppm), SMILES O=C1NC(=NN1C=2C=C(C(Cl)=CC2F)CCCl)C, Annotation [C11H10Cl2FN3O-H]+, Rule of HR True" 290.03122 319337.0 "Theoretical m/z 290.030262, Mass diff 0.001 (3.3 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)C, Annotation [C11H9ClF3N3O-H]+, Rule of HR True" 298.97946 85527.0 "Theoretical m/z 298.978484, Mass diff 0.001 (3.26 ppm), SMILES O=CN(N=CC)C=1C=C(C(Cl)=CC1F)CC(Cl)C=O, Annotation [C12H11Cl2FN2O2-5H]+, Rule of HR True" 302.03137 2921622.0 "Theoretical m/z 302.030237, Mass diff 0.001 (3.75 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-3H]+, Rule of HR True" 303.0383 181158.0 "Theoretical m/z 303.038062, Mass diff 0 (0.79 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CC, Annotation [C12H11ClF3N3O-2H]+, Rule of HR False" 316.00662 372285.0 "Theoretical m/z 316.006728, Mass diff 0 (0 ppm), Formula C9H10Cl2F2N3O3" 318.00153 484008.0 "Theoretical m/z 318.000696, Mass diff 0.001 (2.62 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(=C2)CCCl, Annotation [C12H11Cl2F2N3O-3H]+, Rule of HR True" 320.04153 58056.0 "Theoretical m/z 320.042051, Mass diff 0 (0 ppm), Formula C14H14Cl2F2NO" 338.00775 410316.0 "Theoretical m/z 338.006916, Mass diff 0.001 (2.47 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C=2C=C(C(Cl)=CC2F)CCCl, Annotation [C12H10Cl2F3N3O-H]+, Rule of HR True" 345.99677 2618042.0 "Theoretical m/z 345.99563, Mass diff 0.001 (3.3 ppm), SMILES O=CC(Cl)CC1=CC(=CC=C1Cl)N2N=C(N(C2=O)C(F)F)C, Annotation [C13H11Cl2F2N3O2-3H]+, Rule of HR True" SCANNUMBER: 5260 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C18H14N5O2BrCl2 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N INCHI: SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Chlorantraniliprole RETENTION_TIME: 6.589343 PRECURSOR_MZ: 481.9785 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 283.92297 5735542.0 "Theoretical m/z 283.922088, Mass diff 0.001 (3.11 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(=N)O, Annotation [C9H9BrClN3O-5H]+, Rule of HR True" 450.93774 4907420.0 "Theoretical m/z 450.935882, Mass diff 0.002 (4.12 ppm), SMILES ClC1=CC=CN=C1NC(=CCBr)C(O)=NC2=C(Cl)C=C(C=C2C(=N)O)C, Annotation [C17H15BrCl2N4O2-5H]+, Rule of HR True" 463.96796 71876.0 "Theoretical m/z 463.967487, Mass diff 0 (1.02 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=CC2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O-H]+, Rule of HR True" 481.97949 1501231.0 "Theoretical m/z 481.978071, Mass diff 0.001 (2.94 ppm), SMILES ClC=1C=C(C=C(C(O)=NC)C1N=C(O)C2=CC(Br)=NN2C3=NC=CC=C3Cl)C, Annotation [C18H14BrCl2N5O2+H]+, Rule of HR True" SCANNUMBER: 9818 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H8N4Cl2 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N INCHI: SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Clofentezine RETENTION_TIME: 7.397017 PRECURSOR_MZ: 303.0207 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 92.0498 44376.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" 102.03414 382179.0 "Theoretical m/z 102.033822, Mass diff 0 (3.11 ppm), SMILES N=CC=1C=CC=CC1, Annotation [C7H7N-3H]+, Rule of HR True" 120.04463 495630.0 130.04021 2783936.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES N=NC(=N)C=1C=CC=CC1, Annotation [C7H7N3-3H]+, Rule of HR True" 138.01057 2494447.0 "Theoretical m/z 138.010502, Mass diff 0 (0.5 ppm), SMILES ClC=1C=CC=CC1C=N, Annotation [C7H6ClN-H]+, Rule of HR True" SCANNUMBER: 5584 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H15N3 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N INCHI: SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Cyprodinil RETENTION_TIME: 6.669806 PRECURSOR_MZ: 226.1346 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 68 89.03882 250501.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05441 2917894.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.0498 1832571.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 92.06236 327913.0 "Theoretical m/z 92.062054, Mass diff 0 (3.33 ppm), SMILES C(=CC1CC1)CC, Annotation [C7H12-4H]+, Rule of HR False" 93.0575 7935048.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 94.06544 551055.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" 95.04928 1106686.0 104.04984 578815.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-3H]+, Rule of HR True" 105.04505 751939.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" 106.06546 3348979.0 "Theoretical m/z 106.065126, Mass diff 0 (3.15 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-3H]+, Rule of HR True" 107.07314 366893.0 "Theoretical m/z 107.072951, Mass diff 0 (1.77 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-2H]+, Rule of HR False" 108.06842 996581.0 108.08108 5293585.0 "Theoretical m/z 108.080776, Mass diff 0 (2.81 ppm), SMILES N=C(C=CC1CC1)C, Annotation [C7H11N-H]+, Rule of HR True" 109.0761 435067.0 "Theoretical m/z 109.076025, Mass diff 0 (0.69 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2+H]+, Rule of HR True" 110.06014 373109.0 115.0543 340655.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.0497 1136768.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" 117.0574 936588.0 "Theoretical m/z 117.057299, Mass diff 0 (0.87 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-6H]+, Rule of HR False" 118.05279 3491518.0 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-2H]+, Rule of HR False" 118.06519 1243941.0 "Theoretical m/z 118.065124, Mass diff 0 (0.56 ppm), SMILES N(=C)C(=CCC)C1CC1, Annotation [C8H13N-5H]+, Rule of HR True" 119.06059 3591314.0 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=1C=NC(=CC1)C2CC2, Annotation [C7H8N2-H]+, Rule of HR True" 123.09197 364628.0 "Theoretical m/z 123.091673, Mass diff 0 (2.41 ppm), SMILES N=1C=NC(=CC1C)CC, Annotation [C7H10N2+H]+, Rule of HR True" 124.07606 563904.0 130.06528 192669.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" 131.06062 1377516.0 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" 132.06825 1932161.0 133.07642 3211678.0 "Theoretical m/z 133.076023, Mass diff 0 (2.99 ppm), SMILES N=1C=NC(=CC1C)C2CC2, Annotation [C8H10N2-H]+, Rule of HR True" 134.06033 753709.0 142.06525 584454.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" 143.06068 1778669.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" 143.07307 279220.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" 144.05594 191195.0 "Theoretical m/z 144.055627, Mass diff 0 (2.17 ppm), SMILES N=C(N=C)NC=1C=CC=CC1, Annotation [C8H9N3-3H]+, Rule of HR True" 144.08099 2104332.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" 145.07616 882365.0 "Theoretical m/z 145.076023, Mass diff 0 (0.95 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-H]+, Rule of HR True" 149.07127 251299.0 156.06825 169085.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" 157.0762 329957.0 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" 158.0838 181590.0 "Theoretical m/z 158.083843, Mass diff 0 (0.27 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-4H]+, Rule of HR False" 159.09198 963940.0 "Theoretical m/z 159.091668, Mass diff 0 (1.96 ppm), SMILES N(=C(C)C)CNC=1C=CC=CC1, Annotation [C10H14N2-3H]+, Rule of HR True" 165.06998 303199.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 167.06058 287846.0 "Theoretical m/z 167.060368, Mass diff 0 (1.27 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)CC, Annotation [C11H14N2-7H]+, Rule of HR True" 167.07332 1087973.0 168.06824 523675.0 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" 168.08109 896186.0 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" 169.07619 575896.0 "Theoretical m/z 169.076018, Mass diff 0 (1.01 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-5H]+, Rule of HR True" 170.0843 204211.0 171.09184 238779.0 "Theoretical m/z 171.091668, Mass diff 0 (1 ppm), SMILES N(=CNC=1C=CC=CC1)CC2CC2, Annotation [C11H14N2-3H]+, Rule of HR True" 181.07629 410526.0 "Theoretical m/z 181.076024, Mass diff 0 (1.47 ppm), SMILES N(=CNC=1C=CC=CC1)C(=CCC)C, Annotation [C12H16N2-7H]+, Rule of HR True" 182.08427 540213.0 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-4H]+, Rule of HR False" 182.09682 243307.0 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" 183.07944 619682.0 183.09206 583441.0 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-3H]+, Rule of HR True" 184.08746 1461784.0 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" 185.10789 904319.0 "Theoretical m/z 185.107319, Mass diff 0.001 (3.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C2CC2, Annotation [C12H14N2-H]+, Rule of HR True" 191.07323 180652.0 193.07642 1237200.0 "Theoretical m/z 193.076573, Mass diff 0 (0 ppm), Formula C13H9N2" 194.08405 2240403.0 196.08698 270421.0 "Theoretical m/z 196.086923, Mass diff 0 (0.29 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-3H]+, Rule of HR True" 197.09528 430359.0 198.10313 664506.0 "Theoretical m/z 198.102573, Mass diff 0.001 (2.81 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3-H]+, Rule of HR True" 199.11044 212040.0 207.0918 1191559.0 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" 208.10004 666594.0 209.10754 1644491.0 "Theoretical m/z 209.107873, Mass diff 0 (0 ppm), Formula C14H13N2" 210.10275 4134248.0 "Theoretical m/z 210.102573, Mass diff 0 (0.84 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C3CC3, Annotation [C13H13N3-H]+, Rule of HR True" 211.11086 699261.0 224.1181 912227.0 "Theoretical m/z 224.118772, Mass diff 0 (0 ppm), Formula C14H14N3" 226.13422 16374867.0 "Theoretical m/z 226.133879, Mass diff 0 (1.51 ppm), SMILES N=1C(=NC(=CC1C)C2CC2)NC=3C=CC=CC3, Annotation [C14H15N3+H]+, Rule of HR True" SCANNUMBER: 614 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C6H10N6 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N INCHI: SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Cyromazine_1 RETENTION_TIME: 0.7250975 PRECURSOR_MZ: 167.1043 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 85.05116 569181.0 "Theoretical m/z 85.050869, Mass diff 0 (3.43 ppm), SMILES N=CNC(=N)N, Annotation [C2H6N4-H]+, Rule of HR True" 108.05576 364390.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" 110.0462 49797.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" 125.08251 178192.0 "Theoretical m/z 125.082172, Mass diff 0 (2.7 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" 127.07288 24861.0 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" 139.07271 33973.0 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" 150.0777 7345.0 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" 151.07292 35146.0 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" 167.10403 54669.0 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" SCANNUMBER: 946 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C6H10N6 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N INCHI: SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Cyromazine_2 RETENTION_TIME: 1.057777 PRECURSOR_MZ: 167.1043 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 85.05095 323769.0 100.08693 5287.0 108.05576 223896.0 "Theoretical m/z 108.05562, Mass diff 0 (1.3 ppm), SMILES N=CNC=NC1CC1, Annotation [C5H9N3-3H]+, Rule of HR True" 110.0462 30873.0 "Theoretical m/z 110.046121, Mass diff 0 (0.72 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-3H]+, Rule of HR True" 112.06189 4105.0 "Theoretical m/z 112.061771, Mass diff 0 (1.06 ppm), SMILES N=C1NC(=N)NCN1, Annotation [C3H7N5-H]+, Rule of HR True" 125.08213 95867.0 "Theoretical m/z 125.082172, Mass diff 0 (0.34 ppm), SMILES N=CNC(=NC1CC1)N, Annotation [C5H10N4-H]+, Rule of HR True" 127.07288 11228.0 "Theoretical m/z 127.072668, Mass diff 0 (1.67 ppm), SMILES N=C1NC(=N)NC(=N)N1, Annotation [C3H6N6+H]+, Rule of HR True" 139.07271 22781.0 "Theoretical m/z 139.072666, Mass diff 0 (0.32 ppm), SMILES N=C1NC(=N)NC(=NC)N1, Annotation [C4H8N6-H]+, Rule of HR True" 150.0777 3986.0 "Theoretical m/z 150.077417, Mass diff 0 (1.89 ppm), SMILES N=CNC(=N)NC=NC1CC1, Annotation [C6H11N5-3H]+, Rule of HR True" 151.07292 16833.0 "Theoretical m/z 151.072671, Mass diff 0 (1.65 ppm), SMILES N=C1NC(=N)NC(=NCC)N1, Annotation [C5H10N6-3H]+, Rule of HR True" 155.01868 3272.0 167.10403 33800.0 "Theoretical m/z 167.103971, Mass diff 0 (0.35 ppm), SMILES N=C1NC(=N)NC(=NC2CC2)N1, Annotation [C6H10N6+H]+, Rule of HR True" SCANNUMBER: 7508 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C19H22N2O3 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N INCHI: SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Dimoxystrobin RETENTION_TIME: 7.042906 PRECURSOR_MZ: 327.1716 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 25 89.03882 267042.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 91.05465 1177860.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 92.05786 587003.0 106.06546 63219.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 116.0497 4287725.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" 117.0574 207058.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" 118.06553 62777.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 121.06523 72575.0 "Theoretical m/z 121.064792, Mass diff 0 (3.62 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-H]+, Rule of HR True" 121.08883 992075.0 "Theoretical m/z 121.089149, Mass diff 0 (0 ppm), Formula C8H11N" 122.09238 613096.0 134.06033 559976.0 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" 135.08092 79495.0 "Theoretical m/z 135.080448, Mass diff 0 (3.5 ppm), SMILES O(C1=CC(=CC=C1C)C)C, Annotation [C9H12O-H]+, Rule of HR True" 148.07639 58182.0 "Theoretical m/z 148.075687, Mass diff 0.001 (4.75 ppm), SMILES OC(=NC)CC=1C=CC=CC1, Annotation [C9H11NO-H]+, Rule of HR True" 148.11266 1671042.0 "Theoretical m/z 148.112074, Mass diff 0.001 (3.96 ppm), SMILES N(=CCC=1C=CC=CC1C)C, Annotation [C10H13N+H]+, Rule of HR True" 149.10986 53924.0 149.11572 1649040.0 178.0778 129475.0 "Theoretical m/z 178.07825, Mass diff 0 (0 ppm), Formula C14H10" 180.08119 207313.0 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" 193.10162 104706.0 "Theoretical m/z 193.101725, Mass diff 0 (0 ppm), Formula C15H13" 194.09711 110382.0 "Theoretical m/z 194.096974, Mass diff -0.001 (0 ppm), Formula C14H12N" 195.10469 223024.0 "Theoretical m/z 195.104799, Mass diff 0 (0 ppm), Formula C14H13N" 221.09647 105352.0 "Theoretical m/z 221.09664, Mass diff 0 (0 ppm), Formula C16H13O" 222.09152 46935.0 "Theoretical m/z 222.091889, Mass diff 0 (0 ppm), Formula C15H12NO" 222.10396 66419.0 223.09956 719508.0 SCANNUMBER: 11226 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C20H22N2O INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N INCHI: SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fenazaquin RETENTION_TIME: 7.977267 PRECURSOR_MZ: 307.1813 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 91.05441 199112.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 103.05439 73599.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" 104.04984 64148.0 "Theoretical m/z 104.049472, Mass diff 0 (3.53 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" 105.0702 917430.0 "Theoretical m/z 105.069873, Mass diff 0 (3.11 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-H]+, Rule of HR True" 117.06997 181158.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" 119.0857 712865.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" 121.10135 76811.0 "Theoretical m/z 121.101179, Mass diff 0 (1.41 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12+H]+, Rule of HR True" 130.02905 143777.0 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES OCC=1C=CC=CC1N=C, Annotation [C8H9NO-5H]+, Rule of HR True" 131.08598 2116571.0 "Theoretical m/z 131.085519, Mass diff 0 (3.52 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" 133.10155 485868.0 "Theoretical m/z 133.101169, Mass diff 0 (2.86 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-H]+, Rule of HR True" 145.10149 85536.0 "Theoretical m/z 145.101175, Mass diff 0 (2.17 ppm), SMILES C=1C=C(C=CC1CC)C(C)C, Annotation [C11H16-3H]+, Rule of HR True" 146.10915 4833104.0 "Theoretical m/z 146.109, Mass diff 0 (1.03 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-2H]+, Rule of HR False" 147.05551 4215618.0 "Theoretical m/z 147.055296, Mass diff 0 (1.46 ppm), SMILES OC1=NC=NC=2C=CC=CC12, Annotation [C8H6N2O+H]+, Rule of HR True" 161.13255 3701806.0 "Theoretical m/z 161.13248, Mass diff 0 (0.43 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" SCANNUMBER: 5614 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H17NO2Cl2 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N INCHI: SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fenhexamid RETENTION_TIME: 6.679342 PRECURSOR_MZ: 302.0717 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 95.01299 111399.0 "Theoretical m/z 95.013304, Mass diff 0 (0 ppm), Formula C5H3O2" 97.10134 4001007.0 "Theoretical m/z 97.101177, Mass diff 0 (1.68 ppm), SMILES CC1CCCCC1, Annotation [C7H14-H]+, Rule of HR True" 142.00574 470488.0 "Theoretical m/z 142.00542, Mass diff 0 (2.25 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO-H]+, Rule of HR True" 143.0134 1124724.0 "Theoretical m/z 143.013245, Mass diff 0 (1.08 ppm), SMILES ClC1=CC(N)=CC=C1O, Annotation [C6H6ClNO]+, Rule of HR False" 177.98218 162637.0 "Theoretical m/z 177.982099, Mass diff 0 (0.45 ppm), SMILES ClC1=C(Cl)C(N)=CC=C1O, Annotation [C6H5Cl2NO+H]+, Rule of HR True" 302.0708 49250.0 "Theoretical m/z 302.070906, Mass diff 0 (0.35 ppm), SMILES ClC1=C(Cl)C(N=C(O)C2(C)CCCCC2)=CC=C1O, Annotation [C14H17Cl2NO2+H]+, Rule of HR True" SCANNUMBER: 10879 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C24H27N3O4 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N INCHI: SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fenpyroximate RETENTION_TIME: 7.825895 PRECURSOR_MZ: 422.2081 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 90 91.04206 117996.0 "Theoretical m/z 91.042199, Mass diff 0 (0 ppm), Formula C6H5N" 91.05465 106024.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 92.0498 87696.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" 93.05774 260654.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" 94.04169 108699.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" 95.04953 62385.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 95.06073 350683.0 "Theoretical m/z 95.060375, Mass diff 0 (3.74 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2-H]+, Rule of HR True" 96.06861 923552.0 "Theoretical m/z 96.0682, Mass diff 0 (4.27 ppm), SMILES N1=C(C=CN1C)C, Annotation [C5H8N2]+, Rule of HR False" 104.04984 232471.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" 106.06546 218843.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 107.02439 77423.0 "Theoretical m/z 107.024538, Mass diff 0 (0 ppm), Formula C5H3N2O" 107.04966 430579.0 "Theoretical m/z 107.049139, Mass diff 0.001 (4.87 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O+H]+, Rule of HR True" 109.04004 148437.0 "Theoretical m/z 109.039636, Mass diff 0 (3.71 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-3H]+, Rule of HR True" 110.0716 266167.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CCC(=NNC)C, Annotation [C5H11N3-3H]+, Rule of HR True" 111.05566 267693.0 "Theoretical m/z 111.055286, Mass diff 0 (3.37 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O-H]+, Rule of HR True" 112.06348 143921.0 113.07121 165810.0 "Theoretical m/z 113.070936, Mass diff 0 (2.42 ppm), SMILES OC1=CC(=NN1C)C, Annotation [C5H8N2O+H]+, Rule of HR True" 117.05774 475621.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" 118.06553 207059.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 121.0638 98676.0 121.07632 211577.0 "Theoretical m/z 121.076573, Mass diff 0 (0 ppm), Formula C7H9N2" 122.07175 1015735.0 "Theoretical m/z 122.07127, Mass diff 0 (3.94 ppm), SMILES N=CC1=CN(N=C1C)C, Annotation [C6H9N3-H]+, Rule of HR True" 123.05569 588803.0 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=C(C(=NN1C)C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" 124.05084 136544.0 "Theoretical m/z 124.050536, Mass diff 0 (2.45 ppm), SMILES ON=CCC(=NNC)C, Annotation [C5H11N3O-5H]+, Rule of HR True" 129.05762 234973.0 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" 130.06567 646047.0 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" 131.06102 64470.0 "Theoretical m/z 131.060923, Mass diff -0.001 (0 ppm), Formula C8H7N2" 131.07352 162979.0 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" 132.04504 124496.0 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OCC=1C=CC=CC1)=C, Annotation [C8H9NO-3H]+, Rule of HR True" 132.06866 204911.0 135.04469 1656891.0 "Theoretical m/z 135.044056, Mass diff 0.001 (4.7 ppm), SMILES O=C(O)C1=CC=C(C=C1)C, Annotation [C8H8O2-H]+, Rule of HR True" 136.05099 82782.0 "Theoretical m/z 136.050531, Mass diff 0 (3.38 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-3H]+, Rule of HR True" 137.05911 95506.0 138.06671 5569473.0 "Theoretical m/z 138.066181, Mass diff 0.001 (3.83 ppm), SMILES ON=CC1=CN(N=C1C)C, Annotation [C6H9N3O-H]+, Rule of HR True" 139.0507 103856.0 "Theoretical m/z 139.050752, Mass diff 0 (0 ppm), Formula C6H7N2O2" 141.05769 86459.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" 142.05298 63910.0 142.0657 196862.0 "Theoretical m/z 142.065674, Mass diff -0.001 (0 ppm), Formula C10H8N" 143.06068 233150.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" 143.07355 214610.0 "Theoretical m/z 143.073499, Mass diff -0.001 (0 ppm), Formula C10H9N" 144.0448 925002.0 "Theoretical m/z 144.044387, Mass diff 0 (2.87 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-5H]+, Rule of HR True" 144.06847 64229.0 "Theoretical m/z 144.068748, Mass diff 0 (0 ppm), Formula C9H8N2" 144.08099 258802.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" 145.0527 116335.0 "Theoretical m/z 145.052212, Mass diff 0 (3.36 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-4H]+, Rule of HR False" 145.06537 86828.0 "Theoretical m/z 145.064798, Mass diff 0.001 (3.94 ppm), SMILES O(C=CCC)C=1C=CC=CC1, Annotation [C10H12O-3H]+, Rule of HR True" 145.07661 796518.0 "Theoretical m/z 145.076573, Mass diff -0.001 (0 ppm), Formula C9H9N2" 146.06033 143788.0 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C(=C)NC, Annotation [C9H11NO-3H]+, Rule of HR True" 146.08401 227348.0 "Theoretical m/z 146.084398, Mass diff 0 (0 ppm), Formula C9H10N2" 155.04976 327910.0 "Theoretical m/z 155.04969, Mass diff -0.001 (0 ppm), Formula C11H7O" 155.06065 279544.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 156.06877 75745.0 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" 157.05295 67758.0 157.0614 631707.0 "Theoretical m/z 157.061317, Mass diff -0.001 (0 ppm), Formula C6H9N2O3" 157.0762 440265.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" 158.06033 63862.0 "Theoretical m/z 158.060037, Mass diff 0 (1.85 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-3H]+, Rule of HR True" 158.08434 1135306.0 "Theoretical m/z 158.084398, Mass diff 0 (0 ppm), Formula C10H10N2" 159.06828 1092296.0 "Theoretical m/z 159.067862, Mass diff 0 (2.63 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-2H]+, Rule of HR False" 159.09198 191557.0 "Theoretical m/z 159.092223, Mass diff 0 (0 ppm), Formula C10H11N2" 160.07613 68662.0 "Theoretical m/z 160.075687, Mass diff 0 (2.77 ppm), SMILES N=C(C=COC=1C=CC=CC1)C, Annotation [C10H11NO-H]+, Rule of HR True" 169.07677 248853.0 "Theoretical m/z 169.076573, Mass diff -0.001 (0 ppm), Formula C11H9N2" 170.06049 475510.0 "Theoretical m/z 170.060042, Mass diff 0 (2.63 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-5H]+, Rule of HR True" 170.0843 65958.0 171.05582 124587.0 "Theoretical m/z 171.055292, Mass diff 0.001 (3.09 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-3H]+, Rule of HR True" 171.09184 186652.0 "Theoretical m/z 171.092223, Mass diff 0 (0 ppm), Formula C11H11N2" 172.07626 63322.0 "Theoretical m/z 172.075693, Mass diff 0.001 (3.3 ppm), SMILES N=C(C(=COC=1C=CC=CC1)C)C, Annotation [C11H13NO-3H]+, Rule of HR True" 172.08717 90299.0 "Theoretical m/z 172.087472, Mass diff 0 (0 ppm), Formula C10H10N3" 173.07166 613565.0 "Theoretical m/z 173.070942, Mass diff 0.001 (4.15 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O-H]+, Rule of HR True" 174.07939 186701.0 "Theoretical m/z 174.078767, Mass diff 0.001 (3.58 ppm), SMILES N=1NC(OC=2C=CC=CC2)=CC1C, Annotation [C10H10N2O]+, Rule of HR False" 174.10281 124566.0 "Theoretical m/z 174.103122, Mass diff 0 (0 ppm), Formula C10H12N3" 183.0555 60224.0 "Theoretical m/z 183.055282, Mass diff 0 (1.19 ppm), SMILES N=CC(=COC=1C=CC=CC1)C(=N)C, Annotation [C11H12N2O-5H]+, Rule of HR True" 185.0714 282332.0 "Theoretical m/z 185.070932, Mass diff 0 (2.53 ppm), SMILES N=1NC(OC=2C=CC=CC2)=C(C1C)C, Annotation [C11H12N2O-3H]+, Rule of HR True" 186.05576 83272.0 "Theoretical m/z 186.054961, Mass diff 0.001 (4.29 ppm), SMILES ON=CC(=COC=1C=CC=CC1)CC, Annotation [C11H13NO2-5H]+, Rule of HR True" 186.10275 837404.0 "Theoretical m/z 186.103122, Mass diff 0 (0 ppm), Formula C11H12N3" 187.08711 307005.0 "Theoretical m/z 187.086582, Mass diff 0.001 (2.82 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O-H]+, Rule of HR True" 187.11115 179545.0 188.08208 68182.0 "Theoretical m/z 188.081842, Mass diff 0 (1.27 ppm), SMILES N=CC=C(OC=1C=CC=CC1)N(N)C, Annotation [C10H13N3O-3H]+, Rule of HR True" 188.09454 56664.0 "Theoretical m/z 188.094407, Mass diff 0 (0.71 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O]+, Rule of HR False" 189.10245 172485.0 "Theoretical m/z 189.102232, Mass diff 0 (1.15 ppm), SMILES N1=C(C=C(OC=2C=CC=CC2)N1C)C, Annotation [C11H12N2O+H]+, Rule of HR True" 197.0715 161124.0 "Theoretical m/z 197.071488, Mass diff -0.001 (0 ppm), Formula C12H9N2O" 198.07919 265419.0 199.07426 148687.0 199.08707 368116.0 "Theoretical m/z 199.086593, Mass diff 0 (2.4 ppm), SMILES N=CC(=C(OC=1C=CC=CC1)NC)CC, Annotation [C12H16N2O-5H]+, Rule of HR True" 200.08215 638373.0 "Theoretical m/z 200.081836, Mass diff 0 (1.57 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O-H]+, Rule of HR True" 201.10309 239504.0 "Theoretical m/z 201.102237, Mass diff 0.001 (4.24 ppm), SMILES N1=C(C(=C(OC=2C=CC=CC2)N1C)C)C, Annotation [C12H14N2O-H]+, Rule of HR True" 202.09793 790032.0 "Theoretical m/z 202.097486, Mass diff 0 (2.19 ppm), SMILES N=CC1=C(OC=2C=CC=CC2)NN=C1C, Annotation [C11H11N3O+H]+, Rule of HR True" 214.09836 4878472.0 "Theoretical m/z 214.097492, Mass diff 0.001 (4.05 ppm), SMILES N=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O-H]+, Rule of HR True" 215.10576 1548726.0 230.09335 285190.0 "Theoretical m/z 230.092395, Mass diff 0.001 (4.15 ppm), SMILES ON=CC=1C(=NN(C1OC=2C=CC=CC2)C)C, Annotation [C12H13N3O2-H]+, Rule of HR True" 231.10078 772223.0 366.14682 271014.0 "Theoretical m/z 366.145381, Mass diff -0.002 (0 ppm), Formula C20H20N3O4" SCANNUMBER: 1609 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H6N3OF3 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N INCHI: SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Flonicamid RETENTION_TIME: 1.603478 PRECURSOR_MZ: 230.054 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 98.04052 1513015.0 "Theoretical m/z 98.040602, Mass diff 0 (0 ppm), Formula C5H5FN" 101.01998 130358.0 "Theoretical m/z 101.020282, Mass diff 0 (0 ppm), Formula C5H3F2" 126.03515 270418.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" 128.0309 1130827.0 "Theoretical m/z 128.030628, Mass diff 0 (2.13 ppm), SMILES FC(F)C=1C=CN=CC1, Annotation [C6H5F2N-H]+, Rule of HR True" 129.03873 894240.0 134.04785 187862.0 135.03584 106359.0 "Theoretical m/z 135.035851, Mass diff -0.001 (0 ppm), Formula C7H4FN2" 136.04333 85854.0 140.03102 72212.0 "Theoretical m/z 140.030633, Mass diff 0 (2.76 ppm), SMILES FC(F)C=1C=CN=CC1C, Annotation [C7H7F2N-3H]+, Rule of HR True" 144.02579 576288.0 "Theoretical m/z 144.026095, Mass diff 0 (0 ppm), Formula C6H4F2NO" 146.02148 1739781.0 "Theoretical m/z 146.021213, Mass diff 0 (1.83 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N-H]+, Rule of HR True" 147.02966 723489.0 148.03722 5717933.0 "Theoretical m/z 148.036863, Mass diff 0 (2.41 ppm), SMILES FC(F)(F)C=1C=CN=CC1, Annotation [C6H4F3N+H]+, Rule of HR True" 153.04604 178370.0 "Theoretical m/z 153.046416, Mass diff 0 (0 ppm), Formula C7H6FN2O" 155.04199 750642.0 "Theoretical m/z 155.041538, Mass diff 0 (2.92 ppm), SMILES FC(F)C=1C=CN=CC1C=N, Annotation [C7H6F2N2-H]+, Rule of HR True" 156.02586 62411.0 "Theoretical m/z 156.025552, Mass diff 0 (1.97 ppm), SMILES FC(F)C=1C=CN=CC1CO, Annotation [C7H7F2NO-3H]+, Rule of HR True" 164.03217 431199.0 "Theoretical m/z 164.032323, Mass diff 0 (0 ppm), Formula C6H5F3NO" 174.01654 1374723.0 "Theoretical m/z 174.016673, Mass diff 0 (0 ppm), Formula C7H3F3NO" 175.0481 152887.0 "Theoretical m/z 175.047758, Mass diff 0 (1.95 ppm), SMILES FC(F)(F)C=1C=CN=CC1C=N, Annotation [C7H5F3N2+H]+, Rule of HR True" 176.0318 1685318.0 "Theoretical m/z 176.031772, Mass diff 0 (0.16 ppm), SMILES FC(F)(F)C=1C=CN=CC1CO, Annotation [C7H6F3NO-H]+, Rule of HR True" 183.0369 1014810.0 "Theoretical m/z 183.036447, Mass diff 0 (2.48 ppm), SMILES FC(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H8F2N2O-3H]+, Rule of HR True" 203.04269 761411.0 "Theoretical m/z 203.042667, Mass diff 0 (0.11 ppm), SMILES FC(F)(F)C=1C=CN=CC1C(O)=NC, Annotation [C8H7F3N2O-H]+, Rule of HR True" SCANNUMBER: 7721 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C21H16N4O5ClF INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N INCHI: SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fluoxastrobin RETENTION_TIME: 7.061409 PRECURSOR_MZ: 459.0882 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 85 90.03426 262008.0 "Theoretical m/z 90.034374, Mass diff 0 (0 ppm), Formula C6H4N" 93.0339 81235.0 "Theoretical m/z 93.033489, Mass diff 0 (4.42 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 95.04953 126363.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 104.04984 132927.0 "Theoretical m/z 104.050024, Mass diff 0 (0 ppm), Formula C7H6N" 105.04505 96553.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 106.02911 119639.0 "Theoretical m/z 106.029289, Mass diff 0 (0 ppm), Formula C6H4NO" 111.04436 132213.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 118.05279 109270.0 "Theoretical m/z 118.053098, Mass diff 0 (0 ppm), Formula C7H6N2" 119.03689 143696.0 "Theoretical m/z 119.036566, Mass diff 0 (2.72 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-2H]+, Rule of HR False" 120.04464 501451.0 "Theoretical m/z 120.044391, Mass diff 0 (2.07 ppm), SMILES N=COC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 122.04026 150489.0 "Theoretical m/z 122.040602, Mass diff 0 (0 ppm), Formula C7H5FN" 129.01041 330269.0 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC=1C=CC=CC1O, Annotation [C6H5ClO+H]+, Rule of HR True" 129.04503 292390.0 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" 130.02905 326516.0 "Theoretical m/z 130.028747, Mass diff 0 (2.33 ppm), SMILES N(=C)COC=1C=CC=CC1, Annotation [C8H9NO-5H]+, Rule of HR True" 130.04021 649052.0 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" 132.04463 118853.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" 134.04034 93930.0 "Theoretical m/z 134.040602, Mass diff 0 (0 ppm), Formula C8H5FN" 138.011 2207225.0 "Theoretical m/z 138.011052, Mass diff 0 (0 ppm), Formula C7H5ClN" 138.99483 184424.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1OC, Annotation [C7H7ClO-3H]+, Rule of HR True" 139.00627 992155.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" 144.03229 102927.0 "Theoretical m/z 144.031811, Mass diff 0 (3.33 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-4H]+, Rule of HR False" 145.04005 956703.0 "Theoretical m/z 145.039636, Mass diff 0 (2.85 ppm), SMILES N=CN=COC=1C=CC=CC1, Annotation [C8H8N2O-3H]+, Rule of HR True" 150.03526 1178492.0 "Theoretical m/z 150.034967, Mass diff 0 (1.95 ppm), SMILES FCC(=N)OC=1C=CC=CC1, Annotation [C8H8FNO-3H]+, Rule of HR True" 151.00616 106379.0 "Theoretical m/z 151.006301, Mass diff 0 (0 ppm), Formula C7H4ClN2" 154.04019 85122.0 "Theoretical m/z 154.040522, Mass diff 0 (0 ppm), Formula C9H4N3" 157.04028 88434.0 "Theoretical m/z 157.039641, Mass diff 0.001 (4.07 ppm), SMILES N=CC(=NOC)C=1C=CC=CC1, Annotation [C9H10N2O-5H]+, Rule of HR True" 159.036 96008.0 "Theoretical m/z 159.035851, Mass diff -0.001 (0 ppm), Formula C9H4FN2" 160.02722 141264.0 "Theoretical m/z 160.027765, Mass diff 0 (0 ppm), Formula C5H7ClN3O" 160.04352 103289.0 161.03488 323066.0 "Theoretical m/z 161.035102, Mass diff 0 (0 ppm), Formula C8H5N2O2" 162.03548 140596.0 "Theoretical m/z 162.034967, Mass diff 0.001 (3.17 ppm), SMILES FC=C(N=C)OC=1C=CC=CC1, Annotation [C9H8FNO-3H]+, Rule of HR True" 162.04268 203634.0 "Theoretical m/z 162.043415, Mass diff 0 (0 ppm), Formula C5H9ClN3O" 162.0554 114359.0 "Theoretical m/z 162.054956, Mass diff 0 (2.74 ppm), SMILES OCC(=NOC)C=1C=CC=CC1, Annotation [C9H11NO2-3H]+, Rule of HR True" 163.00633 194952.0 "Theoretical m/z 163.006301, Mass diff -0.001 (0 ppm), Formula C8H4ClN2" 163.05046 168483.0 "Theoretical m/z 163.050752, Mass diff 0 (0 ppm), Formula C8H7N2O2" 164.03441 768408.0 "Theoretical m/z 164.034768, Mass diff 0 (0 ppm), Formula C8H6NO3" 168.00159 464518.0 "Theoretical m/z 168.00163, Mass diff -0.001 (0 ppm), Formula C8H4ClFN" 170.03549 190735.0 "Theoretical m/z 170.035437, Mass diff -0.001 (0 ppm), Formula C9H4N3O" 175.03069 390492.0 "Theoretical m/z 175.030211, Mass diff 0 (2.73 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-5H]+, Rule of HR True" 176.0387 156295.0 "Theoretical m/z 176.038037, Mass diff 0.001 (3.77 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1, Annotation [C9H9FN2O-4H]+, Rule of HR False" 178.02998 1064297.0 "Theoretical m/z 178.030432, Mass diff 0 (0 ppm), Formula C9H5FNO2" 179.00104 397625.0 "Theoretical m/z 179.001215, Mass diff 0 (0 ppm), Formula C8H4ClN2O" 183.99632 171687.0 "Theoretical m/z 183.995996, Mass diff 0 (1.76 ppm), SMILES FC=C(OC=1C=CC=CC1Cl)N, Annotation [C8H7ClFNO-3H]+, Rule of HR True" 188.03847 7591765.0 "Theoretical m/z 188.038046, Mass diff 0 (2.25 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-2H]+, Rule of HR False" 188.05785 92062.0 189.04591 91704.0 "Theoretical m/z 189.045871, Mass diff 0 (0.2 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O-H]+, Rule of HR True" 190.04181 129380.0 191.02574 180590.0 "Theoretical m/z 191.026368, Mass diff 0 (0 ppm), Formula C11H8ClO" 202.04166 121581.0 "Theoretical m/z 202.042352, Mass diff 0 (0 ppm), Formula C12H9ClN" 205.04123 347646.0 "Theoretical m/z 205.040775, Mass diff 0 (2.22 ppm), SMILES FC=1C(O)=NC=NC1OC=2C=CC=CC2, Annotation [C10H7FN2O2-H]+, Rule of HR True" 205.06093 241613.0 "Theoretical m/z 205.060764, Mass diff 0 (0.81 ppm), SMILES ON=C(C1=NOCCO1)C=2C=CC=CC2, Annotation [C10H10N2O3-H]+, Rule of HR True" 214.00674 231209.0 "Theoretical m/z 214.006565, Mass diff 0 (0.82 ppm), SMILES FC(=COC=1C=CC=CC1Cl)C(=N)O, Annotation [C9H7ClFNO2-H]+, Rule of HR True" 214.0412 97985.0 "Theoretical m/z 214.041665, Mass diff 0 (0 ppm), Formula C11H5FN3O" 216.05721 78878.0 "Theoretical m/z 216.058002, Mass diff 0 (0 ppm), Formula C13H11ClN" 218.03612 98376.0 "Theoretical m/z 218.03658, Mass diff 0 (0 ppm), Formula C10H5FN3O2" 223.00748 102872.0 "Theoretical m/z 223.0069, Mass diff 0.001 (2.6 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2Cl, Annotation [C10H6ClFN2O-H]+, Rule of HR True" 223.9912 115573.0 "Theoretical m/z 223.990905, Mass diff 0 (1.32 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)CO, Annotation [C10H9ClFNO2-5H]+, Rule of HR True" 225.05933 90781.0 "Theoretical m/z 225.059479, Mass diff 0 (0 ppm), Formula C11H11ClFN2" 228.04449 112509.0 "Theoretical m/z 228.044939, Mass diff 0 (0 ppm), Formula C16H6NO" 229.02827 136264.0 "Theoretical m/z 229.028206, Mass diff 0 (0.28 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-8H]+, Rule of HR False" 230.03622 724472.0 "Theoretical m/z 230.036031, Mass diff 0 (0.82 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C11H12FN3O2-7H]+, Rule of HR True" 240.04454 142077.0 "Theoretical m/z 240.044939, Mass diff 0 (0 ppm), Formula C17H6NO" 241.05283 128789.0 "Theoretical m/z 241.053251, Mass diff 0 (0 ppm), Formula C14H10ClN2" 244.05261 88750.0 "Theoretical m/z 244.051675, Mass diff 0.001 (3.83 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C=NOC, Annotation [C12H10FN3O2-3H]+, Rule of HR True" 246.0312 274116.0 "Theoretical m/z 246.030949, Mass diff 0 (1.02 ppm), SMILES FCC(=N)OC=1C=CC=CC1C(=NOC)C(=N)O, Annotation [C11H12FN3O3-7H]+, Rule of HR True" 251.06181 83031.0 "Theoretical m/z 251.062066, Mass diff 0 (0 ppm), Formula C15H8FN2O" 252.06947 77596.0 "Theoretical m/z 252.070378, Mass diff 0 (0 ppm), Formula C12H12ClFN3" 255.03178 103007.0 "Theoretical m/z 255.032516, Mass diff 0 (0 ppm), Formula C14H8ClN2O" 257.04721 91609.0 "Theoretical m/z 257.046941, Mass diff 0 (1.05 ppm), SMILES FCC(=NC=N)OC=1C=CC=CC1C(=NOC)C=N, Annotation [C12H13FN4O2-7H]+, Rule of HR True" 266.01273 226670.0 "Theoretical m/z 266.013257, Mass diff 0 (0 ppm), Formula C11H6ClFN3O2" 274.06223 117152.0 "Theoretical m/z 274.06225, Mass diff 0 (0.07 ppm), SMILES FC=1C=NC=NC1OC=2C=CC=CC2C(=NOC)CO, Annotation [C13H12FN3O3-3H]+, Rule of HR True" 277.06509 115503.0 "Theoretical m/z 277.065627, Mass diff 0 (0 ppm), Formula C13H11ClFN4" 278.07285 221625.0 "Theoretical m/z 278.073652, Mass diff 0 (0 ppm), Formula C18H13ClN" 279.05734 137186.0 "Theoretical m/z 279.056421, Mass diff 0.001 (3.29 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-3H]+, Rule of HR True" 280.06467 243149.0 "Theoretical m/z 280.064246, Mass diff 0 (1.52 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2)OC=3C=CC=CC3, Annotation [C16H11FN2O2-2H]+, Rule of HR False" 304.0531 127719.0 "Theoretical m/z 304.053516, Mass diff 0 (1.37 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2-H]+, Rule of HR True" 306.0679 3047910.0 "Theoretical m/z 306.069166, Mass diff 0.001 (4.14 ppm), SMILES FC(=C(N=C)OC=1C=CC=CC1Cl)COC=2C=CC=CC2, Annotation [C16H13ClFNO2+H]+, Rule of HR True" 313.04251 87383.0 "Theoretical m/z 313.04316, Mass diff 0 (0 ppm), Formula C18H11ClFO2" 315.03339 303129.0 "Theoretical m/z 315.0331, Mass diff 0 (0.92 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2Cl)OC=3C=CC=CC3, Annotation [C16H10ClFN2O2-H]+, Rule of HR True" 318.06851 266951.0 "Theoretical m/z 318.068567, Mass diff 0 (0 ppm), Formula C20H13ClNO" 331.0636 304000.0 "Theoretical m/z 331.064405, Mass diff 0.001 (2.43 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C)OC=3C=CC=CC3Cl, Annotation [C17H12ClFN2O2+H]+, Rule of HR True" 340.02972 444209.0 "Theoretical m/z 340.028344, Mass diff 0.001 (4.05 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-3H]+, Rule of HR True" 342.04449 118004.0 "Theoretical m/z 342.043995, Mass diff 0 (1.45 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C=N)OC=3C=CC=CC3Cl, Annotation [C17H11ClFN3O2-H]+, Rule of HR True" 367.03973 216560.0 "Theoretical m/z 367.03927, Mass diff 0 (1.25 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=N)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O2-3H]+, Rule of HR True" 383.03424 104628.0 "Theoretical m/z 383.034173, Mass diff 0 (0.17 ppm), SMILES FC=1C(=NC=NC1OC=2C=CC=CC2C(=NO)C=N)OC=3C=CC=CC3Cl, Annotation [C18H12ClFN4O3-3H]+, Rule of HR True" SCANNUMBER: 3979 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H16NO2F3 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N INCHI: SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Flutolanil RETENTION_TIME: 6.193638 PRECURSOR_MZ: 324.1214 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 111.04436 4020810.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 121.03985 3392917.0 130.02905 2402830.0 "Theoretical m/z 130.029289, Mass diff 0 (0 ppm), Formula C8H4NO" 145.02599 877135.0 "Theoretical m/z 145.025959, Mass diff 0 (0.22 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" 166.06538 168609.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" 173.02094 3306207.0 "Theoretical m/z 173.021424, Mass diff 0 (0 ppm), Formula C8H4F3O" 194.0601 203214.0 "Theoretical m/z 194.060037, Mass diff 0 (0.32 ppm), SMILES OC1=CC=CC(N=CC=2C=CC=CC2)=C1, Annotation [C13H11NO-3H]+, Rule of HR True" 214.06641 383897.0 "Theoretical m/z 214.066817, Mass diff 0 (0 ppm), Formula C13H9FNO" 222.05511 217155.0 "Theoretical m/z 222.055503, Mass diff 0 (0 ppm), Formula C14H8NO2" 242.05533 161728.0 242.06139 15929322.0 "Theoretical m/z 242.061732, Mass diff 0 (0 ppm), Formula C14H9FNO2" 262.06796 878870.0 "Theoretical m/z 262.067402, Mass diff 0.001 (2.13 ppm), SMILES FC(F)C=1C=CC=CC1C(O)=NC=2C=CC=C(O)C2, Annotation [C14H11F2NO2-H]+, Rule of HR True" SCANNUMBER: 3970 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H19NO4 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N INCHI: SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Furalaxyl RETENTION_TIME: 6.193638 PRECURSOR_MZ: 302.1392 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 1 95.01299 22120298.0 "Theoretical m/z 95.01276, Mass diff 0 (2.42 ppm), SMILES O=CC=1OC=CC1, Annotation [C5H4O2-H]+, Rule of HR True" SCANNUMBER: 2732 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H14N2OCl2 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N INCHI: SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Imazalil RETENTION_TIME: 3.913752 PRECURSOR_MZ: 297.0566 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 102.04659 83349.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 109.0761 370634.0 "Theoretical m/z 109.076573, Mass diff 0 (0 ppm), Formula C6H9N2" 122.99966 169161.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 129.07021 173674.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 137.01562 175055.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 138.02319 151710.0 141.0703 676682.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 149.01559 103927.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" 150.02344 201572.0 158.97626 8128112.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 164.03893 173925.0 172.99223 1736974.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" 175.03131 122074.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" 176.0387 901695.0 186.97179 139839.0 "Theoretical m/z 186.9712, Mass diff 0.001 (3.15 ppm), SMILES ClC1=CC=C(C(Cl)=C1)COC, Annotation [C8H8Cl2O-3H]+, Rule of HR True" 200.98682 142186.0 "Theoretical m/z 200.986841, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(OC)C, Annotation [C9H10Cl2O-3H]+, Rule of HR True" 255.00883 411510.0 "Theoretical m/z 255.008655, Mass diff 0 (0.69 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)CN2C=NC=C2, Annotation [C11H10Cl2N2O-H]+, Rule of HR True" SCANNUMBER: 2109 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H10N5O2Cl INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N INCHI: SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Imidacloprid RETENTION_TIME: 3.079668 PRECURSOR_MZ: 256.0602 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 36 99.05553 45726.0 "Theoretical m/z 99.055838, Mass diff 0 (0 ppm), Formula C4H7N2O" 105.04505 49039.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-3H]+, Rule of HR True" 106.06546 54345.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 107.06065 64812.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=CC=C(C1)CN, Annotation [C6H8N2-H]+, Rule of HR True" 113.00283 42520.0 "Theoretical m/z 113.002679, Mass diff 0 (1.34 ppm), SMILES ClC1=NC=CC=C1, Annotation [C5H4ClN]+, Rule of HR False" 119.04804 44604.0 119.06059 69901.0 "Theoretical m/z 119.060373, Mass diff 0 (1.83 ppm), SMILES N=1C=CC=C(C1)CNC, Annotation [C7H10N2-3H]+, Rule of HR True" 120.05593 48869.0 "Theoretical m/z 120.056172, Mass diff 0 (0 ppm), Formula C6H6N3" 126.01085 269914.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" 127.01869 53555.0 "Theoretical m/z 127.018327, Mass diff 0 (2.86 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN]+, Rule of HR False" 128.02625 263416.0 "Theoretical m/z 128.026152, Mass diff 0 (0.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN+H]+, Rule of HR True" 131.06062 65155.0 "Theoretical m/z 131.060378, Mass diff 0 (1.85 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-5H]+, Rule of HR True" 132.05562 39478.0 "Theoretical m/z 132.056172, Mass diff 0 (0 ppm), Formula C7H6N3" 133.06364 158210.0 133.076 126641.0 "Theoretical m/z 133.076028, Mass diff 0 (0.21 ppm), SMILES N=1C=CC=C(C1)CNCC, Annotation [C8H12N2-3H]+, Rule of HR True" 134.07159 138270.0 "Theoretical m/z 134.071822, Mass diff 0 (0 ppm), Formula C7H8N3" 141.02173 133666.0 "Theoretical m/z 141.021396, Mass diff 0 (2.37 ppm), SMILES ClC1=NC=C(C=C1)CN, Annotation [C6H7ClN2-H]+, Rule of HR True" 146.05891 66316.0 146.0717 317182.0 "Theoretical m/z 146.071273, Mass diff 0 (2.92 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-5H]+, Rule of HR True" 147.06651 418911.0 "Theoretical m/z 147.067071, Mass diff 0 (0 ppm), Formula C7H7N4" 148.08702 165957.0 "Theoretical m/z 148.086923, Mass diff 0 (0.66 ppm), SMILES N=1C=CC=C(C1)CNCCN, Annotation [C8H13N3-3H]+, Rule of HR True" 158.07153 211685.0 "Theoretical m/z 158.071267, Mass diff 0 (1.66 ppm), SMILES N=1C=CC=C(C1)CN2C=NCC2, Annotation [C9H11N3-3H]+, Rule of HR True" 159.06667 39062.0 "Theoretical m/z 159.067071, Mass diff 0 (0 ppm), Formula C8H7N4" 159.07906 265140.0 166.01717 43422.0 "Theoretical m/z 166.016656, Mass diff 0.001 (3.09 ppm), SMILES ClC1=NC=C(C=C1)CNC=N, Annotation [C7H8ClN3-3H]+, Rule of HR True" 167.03738 137027.0 "Theoretical m/z 167.037057, Mass diff 0 (1.93 ppm), SMILES ClC1=NC=C(C=C1)CNCC, Annotation [C8H11ClN2-3H]+, Rule of HR True" 173.08266 507123.0 "Theoretical m/z 173.082177, Mass diff 0 (2.79 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-3H]+, Rule of HR True" 174.09048 481291.0 175.09782 2784924.0 "Theoretical m/z 175.097828, Mass diff 0 (0.04 ppm), SMILES N=1C=CC=C(C1)CN2C(=NCC2)N, Annotation [C9H12N4-H]+, Rule of HR True" 180.03256 49532.0 "Theoretical m/z 180.032297, Mass diff 0 (1.46 ppm), SMILES ClC1=NC=C(C=C1)CN(C=N)C, Annotation [C8H10ClN3-3H]+, Rule of HR True" 181.02791 160573.0 "Theoretical m/z 181.027551, Mass diff 0 (1.98 ppm), SMILES ClC1=NC=C(C=C1)CNC(=N)N, Annotation [C7H9ClN4-3H]+, Rule of HR True" 191.09306 100802.0 "Theoretical m/z 191.093286, Mass diff 0 (0 ppm), Formula C9H11N4O" 194.04849 73037.0 "Theoretical m/z 194.047947, Mass diff 0.001 (2.8 ppm), SMILES ClC1=NC=C(C=C1)CN2C=NCC2, Annotation [C9H10ClN3-H]+, Rule of HR True" 208.05171 91411.0 209.05724 1316587.0 209.05885 3531093.0 "Theoretical m/z 209.058857, Mass diff 0 (0.03 ppm), SMILES ClC1=NC=C(C=C1)CN2C(=NCC2)N, Annotation [C9H11ClN4-H]+, Rule of HR True" SCANNUMBER: 7168 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C23H22NO4Cl INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N INCHI: SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Mandipropamid RETENTION_TIME: 6.964275 PRECURSOR_MZ: 412.1314 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 204.10207 530532.0 "Theoretical m/z 204.101911, Mass diff 0 (0.78 ppm), SMILES C#CCOC1=CC=C(C=C1)CCN=CO, Annotation [C12H13NO2+H]+, Rule of HR True" 328.11053 16472820.0 "Theoretical m/z 328.109877, Mass diff 0.001 (1.99 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C=C2, Annotation [C19H18ClNO2+H]+, Rule of HR True" 356.10495 7175862.0 "Theoretical m/z 356.104786, Mass diff 0 (0.46 ppm), SMILES ClC1=CC=C(C=C1)CC(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C20H20ClNO3-H]+, Rule of HR True" 412.04471 215694.0 412.13226 2828841.0 "Theoretical m/z 412.131025, Mass diff 0.001 (3 ppm), SMILES ClC1=CC=C(C=C1)C(OCC#C)C(O)=NCCC2=CC=C(OCC#C)C(OC)=C2, Annotation [C23H22ClNO4+H]+, Rule of HR True" SCANNUMBER: 7089 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H13N3 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N INCHI: SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Mepanipyrim RETENTION_TIME: 6.936112 PRECURSOR_MZ: 224.1185 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 102 89.03882 517274.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 90.03403 2492239.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=C(C#CC)C=C, Annotation [C6H7N-3H]+, Rule of HR True" 91.04182 279822.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-2H]+, Rule of HR False" 91.05441 689902.0 "Theoretical m/z 91.054223, Mass diff 0 (2.05 ppm), SMILES C(#CCC=CC)C, Annotation [C7H10-3H]+, Rule of HR True" 92.0498 1156467.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 93.0575 1581720.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 94.04169 907699.0 94.06544 4247548.0 "Theoretical m/z 94.065123, Mass diff 0 (3.38 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" 95.04928 7648441.0 96.04461 836099.0 104.04984 9863130.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-3H]+, Rule of HR True" 105.04505 4799141.0 "Theoretical m/z 105.044725, Mass diff 0 (3.1 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-3H]+, Rule of HR True" 105.05748 280682.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-2H]+, Rule of HR False" 106.05285 481449.0 106.06546 21345988.0 "Theoretical m/z 106.065128, Mass diff 0 (3.13 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N-H]+, Rule of HR True" 107.06065 1636304.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" 107.07314 792818.0 "Theoretical m/z 107.072953, Mass diff 0 (1.75 ppm), SMILES N=C(C#CC)C=CC, Annotation [C7H9N]+, Rule of HR False" 115.05464 3041902.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.0497 1214108.0 "Theoretical m/z 116.049476, Mass diff 0 (1.93 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-5H]+, Rule of HR True" 117.0574 623912.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-4H]+, Rule of HR False" 118.05279 352181.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2]+, Rule of HR False" 118.06553 2089902.0 "Theoretical m/z 118.065126, Mass diff 0 (3.42 ppm), SMILES C(#CCC=C(N=C)C)C, Annotation [C8H11N-3H]+, Rule of HR True" 119.06059 6016274.0 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES C(#CC)C=1N=CN=CC1, Annotation [C7H6N2+H]+, Rule of HR True" 121.07632 4716914.0 "Theoretical m/z 121.076025, Mass diff 0 (2.44 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2+H]+, Rule of HR True" 122.06017 546355.0 124.07606 570495.0 128.04958 351035.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" 128.06239 268794.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.04503 342815.0 "Theoretical m/z 129.044723, Mass diff 0 (2.38 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-5H]+, Rule of HR True" 129.05762 223642.0 "Theoretical m/z 129.057849, Mass diff 0 (0 ppm), Formula C9H7N" 129.07021 809903.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 130.04021 505143.0 "Theoretical m/z 130.039972, Mass diff 0 (1.83 ppm), SMILES C(#CC)C1=NC(=NC=C1)N, Annotation [C7H7N3-3H]+, Rule of HR True" 130.05293 226615.0 130.06528 631733.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" 131.06062 6745162.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES C(#CC)C1=NC=NC(=C1)C, Annotation [C8H8N2-H]+, Rule of HR True" 132.06825 1922003.0 139.05466 759207.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 139.08679 888214.0 140.0497 2660486.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" 141.05769 432867.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" 142.06525 4535240.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" 143.06068 6551342.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" 143.07307 827696.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" 146.06033 239932.0 146.0717 582762.0 "Theoretical m/z 146.071277, Mass diff 0 (2.89 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)N, Annotation [C8H9N3-H]+, Rule of HR True" 147.07945 1981982.0 149.07127 472905.0 152.06248 907036.0 153.06992 747588.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.06532 634466.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" 155.06065 477098.0 "Theoretical m/z 155.060373, Mass diff 0 (1.79 ppm), SMILES C#CC=NCNC=1C=CC=CC1, Annotation [C10H10N2-3H]+, Rule of HR True" 156.06825 343240.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" 156.08081 938982.0 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" 157.0762 689823.0 "Theoretical m/z 157.076028, Mass diff 0 (1.09 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-3H]+, Rule of HR True" 157.08888 215289.0 158.08434 241364.0 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" 159.09198 967686.0 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" 160.07613 1334605.0 165.05745 274138.0 166.06538 1659086.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" 167.06058 783829.0 "Theoretical m/z 167.060378, Mass diff 0 (1.21 ppm), SMILES C#CC(=NCNC=1C=CC=CC1)C, Annotation [C11H12N2-5H]+, Rule of HR True" 167.07332 1978108.0 168.06824 5290008.0 "Theoretical m/z 168.068203, Mass diff 0 (0.22 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-4H]+, Rule of HR False" 168.08109 220063.0 "Theoretical m/z 168.081324, Mass diff 0 (0 ppm), Formula C12H10N" 169.06438 286507.0 169.07619 592750.0 "Theoretical m/z 169.076028, Mass diff 0 (0.96 ppm), SMILES C(#CC)C=NCNC=1C=CC=CC1, Annotation [C11H12N2-3H]+, Rule of HR True" 170.0968 225887.0 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" 178.06569 490619.0 "Theoretical m/z 178.065674, Mass diff -0.001 (0 ppm), Formula C13H8N" 179.06082 272597.0 "Theoretical m/z 179.060923, Mass diff 0 (0 ppm), Formula C12H7N2" 179.07304 1573880.0 180.08119 4503916.0 "Theoretical m/z 180.081324, Mass diff 0 (0 ppm), Formula C13H10N" 181.07629 4276790.0 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" 181.08871 558180.0 182.08427 8178091.0 "Theoretical m/z 182.083843, Mass diff 0 (2.34 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-4H]+, Rule of HR False" 182.09682 299282.0 "Theoretical m/z 182.096974, Mass diff 0 (0 ppm), Formula C13H12N" 183.07944 1118528.0 183.09206 3652070.0 "Theoretical m/z 183.091668, Mass diff 0 (2.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-3H]+, Rule of HR True" 184.08746 3084619.0 "Theoretical m/z 184.086918, Mass diff 0.001 (2.95 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" 184.09952 366883.0 "Theoretical m/z 184.099493, Mass diff 0 (0.14 ppm), SMILES C(#CC)C(=NCNC=1C=CC=CC1)C, Annotation [C12H14N2-2H]+, Rule of HR False" 185.0714 378043.0 190.06572 671329.0 "Theoretical m/z 190.065674, Mass diff -0.001 (0 ppm), Formula C14H8N" 191.06046 256444.0 "Theoretical m/z 191.060923, Mass diff 0 (0 ppm), Formula C13H7N2" 191.07323 287427.0 192.06876 5238670.0 193.07642 340761.0 "Theoretical m/z 193.076018, Mass diff 0 (2.08 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-5H]+, Rule of HR True" 194.0717 335171.0 "Theoretical m/z 194.071277, Mass diff 0 (2.18 ppm), SMILES C#CC1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C12H9N3-H]+, Rule of HR True" 194.08405 455850.0 195.09225 1664615.0 "Theoretical m/z 195.091668, Mass diff 0.001 (2.98 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-3H]+, Rule of HR True" 196.0995 1003846.0 197.09528 319437.0 197.10789 734438.0 "Theoretical m/z 197.107319, Mass diff 0.001 (2.9 ppm), SMILES C(#CCC=CN=CNC=1C=CC=CC1)C, Annotation [C13H14N2-H]+, Rule of HR True" 205.07669 7605397.0 "Theoretical m/z 205.076573, Mass diff -0.001 (0 ppm), Formula C14H9N2" 206.08452 12079029.0 207.0798 627312.0 207.0918 5892684.0 "Theoretical m/z 207.092223, Mass diff 0 (0 ppm), Formula C14H11N2" 208.08714 6327165.0 "Theoretical m/z 208.086918, Mass diff 0 (1.07 ppm), SMILES C(#CC)C1=NC(=NC=C1)NC=2C=CC=CC2, Annotation [C13H11N3-H]+, Rule of HR True" 208.09923 895713.0 209.09537 7619410.0 221.09558 532629.0 222.10307 5281894.0 "Theoretical m/z 222.103122, Mass diff 0 (0 ppm), Formula C14H12N3" 223.11121 2054946.0 224.119 13923746.0 "Theoretical m/z 224.118223, Mass diff 0.001 (3.47 ppm), SMILES C(#CC)C=1N=C(N=C(C1)C)NC=2C=CC=CC2, Annotation [C14H13N3+H]+, Rule of HR True" SCANNUMBER: 1471 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C7H14N4O3 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N INCHI: SMILES: CN=C(NN(=O)=O)NCC1COCC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Dinotefuran RETENTION_TIME: 1.502809 PRECURSOR_MZ: 203.1141 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 87.07939 212770.0 100.0872 147065.0 "Theoretical m/z 100.086925, Mass diff 0 (2.75 ppm), SMILES N(=C(N)NCC)C, Annotation [C4H11N3-H]+, Rule of HR True" 101.09495 14292.0 112.08705 103076.0 "Theoretical m/z 112.086923, Mass diff 0 (1.13 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-3H]+, Rule of HR True" 113.09509 522233.0 114.10273 536607.0 "Theoretical m/z 114.102573, Mass diff 0 (1.38 ppm), SMILES N(=C(N)NCCC)C, Annotation [C5H13N3-H]+, Rule of HR True" 127.11057 50518.0 128.11842 69200.0 "Theoretical m/z 128.118229, Mass diff 0 (1.49 ppm), SMILES N(=C(N)NCCCC)C, Annotation [C6H15N3-H]+, Rule of HR True" 129.08989 1106553.0 129.12611 128089.0 157.12112 345152.0 173.11627 46987.0 203.11415 399504.0 "Theoretical m/z 203.113859, Mass diff 0 (1.43 ppm), SMILES O=N(=O)NC(=NC)NCC1COCC1, Annotation [C7H14N4O3+H]+, Rule of HR True" SCANNUMBER: 8648 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C24H16N4O2F6 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N INCHI: SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Metaflumizone RETENTION_TIME: 7.19479 PRECURSOR_MZ: 507.1251 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 33 89.03882 112603.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 92.0498 159120.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 93.0575 96261.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 110.06045 137716.0 "Theoretical m/z 110.060041, Mass diff 0 (3.71 ppm), SMILES OC1=CC=C(N)C=C1, Annotation [C6H7NO+H]+, Rule of HR True" 116.0497 2188022.0 "Theoretical m/z 116.049472, Mass diff 0 (1.96 ppm), SMILES N#CC1=CC=C(C=C1)C, Annotation [C8H7N-H]+, Rule of HR True" 128.04958 82526.0 "Theoretical m/z 128.049478, Mass diff 0 (0.8 ppm), SMILES N#CC1=CC=C(C=C1)CC, Annotation [C9H9N-3H]+, Rule of HR True" 159.04192 72170.0 "Theoretical m/z 159.041614, Mass diff 0 (1.92 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C, Annotation [C8H7F3-H]+, Rule of HR True" 171.04201 111513.0 "Theoretical m/z 171.04162, Mass diff 0 (2.28 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)CC, Annotation [C9H9F3-3H]+, Rule of HR True" 174.05289 67561.0 "Theoretical m/z 174.052504, Mass diff 0 (2.22 ppm), SMILES FC(F)(F)C=1C=CC=C(C=N)C1, Annotation [C8H6F3N+H]+, Rule of HR True" 176.03242 127986.0 "Theoretical m/z 176.031772, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO-H]+, Rule of HR True" 177.04025 145377.0 "Theoretical m/z 177.039597, Mass diff 0.001 (3.69 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO]+, Rule of HR False" 178.04784 4081576.0 "Theoretical m/z 178.047422, Mass diff 0 (2.35 ppm), SMILES FC(F)(F)OC1=CC=C(N)C=C1, Annotation [C7H6F3NO+H]+, Rule of HR True" 190.065 44917.0 "Theoretical m/z 190.065515, Mass diff 0 (0 ppm), Formula C6H9F5N" 191.07323 105042.0 "Theoretical m/z 191.073299, Mass diff 0 (0 ppm), Formula C9H8FN4" 204.02695 55744.0 "Theoretical m/z 204.027238, Mass diff 0 (0 ppm), Formula C8H5F3NO2" 218.08452 1276107.0 219.09236 53088.0 "Theoretical m/z 219.091678, Mass diff 0.001 (3.11 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C=2C=CC=CC2, Annotation [C15H12N2-H]+, Rule of HR True" 220.05638 42611.0 "Theoretical m/z 220.057395, Mass diff 0 (0 ppm), Formula C12H8F2NO" 221.05324 329863.0 "Theoretical m/z 221.053236, Mass diff 0 (0.02 ppm), SMILES FC(F)(F)OC1=CC=C(C=C1)NC(=N)O, Annotation [C8H7F3N2O2+H]+, Rule of HR True" 233.05731 59799.0 "Theoretical m/z 233.05781, Mass diff 0 (0 ppm), Formula C14H8F3" 238.06659 64784.0 "Theoretical m/z 238.066817, Mass diff 0 (0 ppm), Formula C15H9FNO" 240.06252 447032.0 "Theoretical m/z 240.063624, Mass diff 0.001 (0 ppm), Formula C12H9F3NO" 245.07082 222043.0 "Theoretical m/z 245.071329, Mass diff 0 (0 ppm), Formula C8H10F5N2O" 247.06392 273902.0 "Theoretical m/z 247.063129, Mass diff -0.001 (0 ppm), Formula C11H8FN4O2" 247.06705 1414469.0 "Theoretical m/z 247.067151, Mass diff 0 (0 ppm), Formula C16H8FN2" 260.0687 348712.0 "Theoretical m/z 260.06817, Mass diff 0.001 (2.04 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)CC=2C=CC=CC2, Annotation [C15H12F3N-3H]+, Rule of HR True" 267.07318 2569566.0 "Theoretical m/z 267.072839, Mass diff 0 (1.28 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)F, Annotation [C16H12F2N2-3H]+, Rule of HR True" 273.06406 84541.0 "Theoretical m/z 273.065101, Mass diff 0 (0 ppm), Formula C12H9F4N2O" 273.07617 78440.0 "Theoretical m/z 273.077086, Mass diff 0.001 (3.36 ppm), SMILES N#CC1=CC=C(C=C1)CC=NN=CNC2=CC=C(O)C=C2, Annotation [C16H14N4O-5H]+, Rule of HR True" 286.07156 143270.0 287.07932 2154516.0 "Theoretical m/z 287.079059, Mass diff 0 (0.91 ppm), SMILES N#CC1=CC=C(C=C1)CC(=N)C2=CC=CC(=C2)C(F)(F)F, Annotation [C16H11F3N2-H]+, Rule of HR True" 288.0871 575359.0 330.08609 207585.0 "Theoretical m/z 330.084888, Mass diff 0.001 (3.64 ppm), SMILES N#CC1=CC=C(C=C1)CC(=NN=CO)C2=CC=CC(=C2)C(F)(F)F, Annotation [C17H12F3N3O-H]+, Rule of HR True" SCANNUMBER: 3592 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H21NO4 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N INCHI: SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Metalaxyl RETENTION_TIME: 5.550616 PRECURSOR_MZ: 280.1547 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 24 91.05441 81742.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 105.06991 446715.0 "Theoretical m/z 105.069873, Mass diff 0 (0.35 ppm), SMILES C=1C=C(C=C(C1)C)C, Annotation [C8H10-H]+, Rule of HR True" 117.0574 85397.0 "Theoretical m/z 117.057301, Mass diff 0 (0.85 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-4H]+, Rule of HR False" 118.06519 181419.0 "Theoretical m/z 118.065126, Mass diff 0 (0.54 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-3H]+, Rule of HR True" 119.0857 203031.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 120.081 86040.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N-H]+, Rule of HR True" 121.08883 168662.0 "Theoretical m/z 121.088601, Mass diff 0 (1.89 ppm), SMILES NC=1C(=CC=CC1C)C, Annotation [C8H11N]+, Rule of HR False" 130.06528 459915.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" 131.0731 294735.0 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" 132.08089 1629425.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 133.08878 1053467.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" 134.09659 2186175.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" 144.08099 390383.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" 145.08881 2412390.0 "Theoretical m/z 145.088604, Mass diff 0 (1.42 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-4H]+, Rule of HR False" 146.09682 729220.0 "Theoretical m/z 146.096429, Mass diff 0 (2.68 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-3H]+, Rule of HR True" 147.10434 123350.0 148.11217 2255058.0 "Theoretical m/z 148.112079, Mass diff 0 (0.61 ppm), SMILES C=1C=C(C(NCC)=C(C1)C)C, Annotation [C10H15N-H]+, Rule of HR True" 150.09151 223495.0 "Theoretical m/z 150.091337, Mass diff 0 (1.15 ppm), SMILES O=CNC=1C(=CC=CC1C)C, Annotation [C9H11NO+H]+, Rule of HR True" 158.0966 105904.0 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" 160.11201 8036024.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" 162.12798 1800051.0 "Theoretical m/z 162.128275, Mass diff 0 (0 ppm), Formula C11H16N" 164.10716 139534.0 "Theoretical m/z 164.106993, Mass diff 0 (1.02 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO+H]+, Rule of HR True" 192.13879 614235.0 "Theoretical m/z 192.138288, Mass diff 0 (2.61 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)C, Annotation [C12H17NO+H]+, Rule of HR True" 220.13348 136200.0 "Theoretical m/z 220.133213, Mass diff 0 (1.21 ppm), SMILES O=C(N(C=1C(=CC=CC1C)C)CC)COC, Annotation [C13H19NO2-H]+, Rule of HR True" SCANNUMBER: 4181 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H17N4Cl INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N INCHI: SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Myclobutanil RETENTION_TIME: 6.259462 PRECURSOR_MZ: 289.1221 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 89.03882 46919.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 98.99973 29039.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 115.05431 84807.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.06212 93918.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 125.01308 47666.0 125.01533 2894088.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 128.04958 45144.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" 130.06528 66651.0 "Theoretical m/z 130.065674, Mass diff 0 (0 ppm), Formula C9H8N" 137.01562 42490.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 149.01559 47429.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" 150.0106 90969.0 "Theoretical m/z 150.010502, Mass diff 0 (0.66 ppm), SMILES N#CCC1=CC=C(Cl)C=C1, Annotation [C8H6ClN-H]+, Rule of HR True" 151.03107 531808.0 "Theoretical m/z 151.031453, Mass diff 0 (0 ppm), Formula C9H8Cl" 153.06992 32172.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 164.02652 222253.0 "Theoretical m/z 164.026157, Mass diff 0 (2.21 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN-H]+, Rule of HR True" 166.04185 38601.0 "Theoretical m/z 166.041807, Mass diff 0 (0.26 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)C, Annotation [C9H8ClN+H]+, Rule of HR True" 168.09337 31175.0 175.03131 41390.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" 178.04208 93247.0 "Theoretical m/z 178.041797, Mass diff 0 (1.59 ppm), SMILES N#CC(C1=CC=C(Cl)C=C1)(C)C, Annotation [C10H10ClN-H]+, Rule of HR True" SCANNUMBER: 3029 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H18N2O4 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N INCHI: SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Oxadixyl RETENTION_TIME: 4.402048 PRECURSOR_MZ: 279.1344 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 102.05517 448694.0 "Theoretical m/z 102.055503, Mass diff 0 (0 ppm), Formula C4H8NO2" 132.08089 139055.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 133.08878 111093.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" 160.07613 49235.0 "Theoretical m/z 160.075693, Mass diff 0 (2.73 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)C, Annotation [C10H13NO-3H]+, Rule of HR True" 192.10234 94587.0 "Theoretical m/z 192.101902, Mass diff 0 (2.28 ppm), SMILES O=C(NC=1C(=CC=CC1C)C)COC, Annotation [C11H15NO2-H]+, Rule of HR True" 219.11325 4470994.0 "Theoretical m/z 219.112802, Mass diff 0 (2.05 ppm), SMILES O=C(N(NC)C=1C(=CC=CC1C)C)COC, Annotation [C12H18N2O2-3H]+, Rule of HR True" 279.13367 216370.0 "Theoretical m/z 279.133924, Mass diff 0 (0.91 ppm), SMILES O=C1OCCN1N(C(=O)COC)C=2C(=CC=CC2C)C, Annotation [C14H18N2O4+H]+, Rule of HR True" SCANNUMBER: 7968 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H16N3O2Cl3 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N INCHI: SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Prochloraz RETENTION_TIME: 7.089308 PRECURSOR_MZ: 376.0388 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 265.95453 2776909.0 "Theoretical m/z 265.953693, Mass diff 0.001 (3.15 ppm), SMILES O=CNCCOC=1C(Cl)=CC(Cl)=CC1Cl, Annotation [C9H8Cl3NO2-H]+, Rule of HR True" 308.00125 53942956.0 "Theoretical m/z 308.000629, Mass diff 0.001 (2.02 ppm), SMILES O=CN(CCOC=1C(Cl)=CC(Cl)=CC1Cl)CCC, Annotation [C12H14Cl3NO2-H]+, Rule of HR True" 376.03964 3704219.0 "Theoretical m/z 376.038099, Mass diff 0.002 (4.1 ppm), SMILES O=C(N1C=NC=C1)N(CCOC=2C(Cl)=CC(Cl)=CC2Cl)CCC, Annotation [C15H16Cl3N3O2+H]+, Rule of HR True" SCANNUMBER: 2214 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N INCHI: SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Prometon_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 85.07622 1248785.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 96.05572 2045746.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" 97.03974 2776563.0 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" 99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" 100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" 110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 110.0716 223643.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" 114.06643 4195590.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" 128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" 138.07761 783556.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" 142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" 168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" 170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" 184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" SCANNUMBER: 2376 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N INCHI: SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Prometon_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 96.05572 3992152.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" 97.03974 3296917.0 "Theoretical m/z 97.040188, Mass diff 0 (0 ppm), Formula C4H5N2O" 99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" 100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CNC(=N)OC, Annotation [C3H7N3O-H]+, Rule of HR True" 110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 110.0716 143123.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" 113.0825 152844.0 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" 114.06643 5615716.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N1=C(OC)NCNC1, Annotation [C4H9N3O-H]+, Rule of HR True" 125.0461 170765.0 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1NC(=NCN1)OC, Annotation [C4H8N4O-3H]+, Rule of HR True" 127.09787 169642.0 "Theoretical m/z 127.097828, Mass diff 0 (0.33 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-H]+, Rule of HR True" 128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N=C(OC)NC=NCC, Annotation [C5H11N3O-H]+, Rule of HR True" 129.0112 167032.0 138.07761 953215.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" 142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" 153.07755 208846.0 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" 168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O-H]+, Rule of HR True" 170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1N=C(OC)NC(=NCC)N1, Annotation [C6H11N5O+H]+, Rule of HR True" 184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" 226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NC(C)C)NC(=NC(C)C)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" SCANNUMBER: 1328 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H11N5O INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N INCHI: SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Pymetrozine RETENTION_TIME: 1.373368 PRECURSOR_MZ: 218.1044 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 96.04461 383408.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 105.04506 15166273.0 "Theoretical m/z 105.044727, Mass diff 0 (3.17 ppm), SMILES N=CC=1C=NC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" SCANNUMBER: 3243 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C13H15NO2 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N INCHI: SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Pyracarbolid RETENTION_TIME: 4.72542 PRECURSOR_MZ: 218.1182 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 92.04956 222486.0 95.04928 559755.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1C=C(C)CCC1, Annotation [C6H10O-3H]+, Rule of HR True" 97.02871 2882447.0 "Theoretical m/z 97.028403, Mass diff 0 (3.16 ppm), SMILES OCC=C(OC)C, Annotation [C5H10O2-5H]+, Rule of HR True" 97.06489 514552.0 "Theoretical m/z 97.064792, Mass diff 0 (1.01 ppm), SMILES O1C(=CCCC1)C, Annotation [C6H10O-H]+, Rule of HR True" 105.04477 279492.0 107.04936 2653095.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" 115.03907 949155.0 125.05998 14590636.0 "Theoretical m/z 125.060255, Mass diff 0 (0 ppm), Formula C7H9O2" SCANNUMBER: 3684 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H13N3 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N INCHI: SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Pyrimethanil RETENTION_TIME: 5.598423 PRECURSOR_MZ: 200.1186 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 43 91.05441 269141.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.0498 1006183.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 93.0575 798806.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 95.04928 864623.0 105.04505 538940.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 107.06065 6806452.0 "Theoretical m/z 107.060375, Mass diff 0 (2.57 ppm), SMILES N=1C=NC(=CC1C)C, Annotation [C6H8N2-H]+, Rule of HR True" 115.05464 651194.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.0497 189558.0 "Theoretical m/z 116.050024, Mass diff 0 (0 ppm), Formula C8H6N" 117.0574 297627.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" 118.05279 470418.0 "Theoretical m/z 118.05255, Mass diff 0 (2.03 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-2H]+, Rule of HR False" 118.06519 941436.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 119.06059 1862863.0 "Theoretical m/z 119.060375, Mass diff 0 (1.81 ppm), SMILES N=CNC=1C=CC=CC1, Annotation [C7H8N2-H]+, Rule of HR True" 125.07124 2658422.0 129.07021 373721.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 131.06062 510426.0 "Theoretical m/z 131.060373, Mass diff 0 (1.89 ppm), SMILES N(=CNC=1C=CC=CC1)C, Annotation [C8H10N2-3H]+, Rule of HR True" 132.08089 163131.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 139.05466 180641.0 "Theoretical m/z 139.054775, Mass diff 0 (0 ppm), Formula C11H7" 140.0497 332716.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" 141.05769 348146.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" 142.06525 1271766.0 "Theoretical m/z 142.065674, Mass diff 0 (0 ppm), Formula C10H8N" 143.06068 2584610.0 "Theoretical m/z 143.060373, Mass diff 0 (2.15 ppm), SMILES N(C=C)=CNC=1C=CC=CC1, Annotation [C9H10N2-3H]+, Rule of HR True" 143.07307 643411.0 "Theoretical m/z 143.073499, Mass diff 0 (0 ppm), Formula C10H9N" 154.06532 150404.0 "Theoretical m/z 154.065674, Mass diff 0 (0 ppm), Formula C11H8N" 155.06065 150810.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 156.06825 358067.0 "Theoretical m/z 156.068203, Mass diff 0 (0.3 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-4H]+, Rule of HR False" 156.08081 843618.0 "Theoretical m/z 156.081324, Mass diff 0 (0 ppm), Formula C11H10N" 158.08434 235445.0 "Theoretical m/z 158.083853, Mass diff 0 (3.08 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-2H]+, Rule of HR False" 158.0966 250403.0 "Theoretical m/z 158.096974, Mass diff 0 (0 ppm), Formula C11H12N" 159.09198 1057014.0 "Theoretical m/z 159.091678, Mass diff 0 (1.9 ppm), SMILES N(=CNC=1C=CC=CC1)C(=C)C, Annotation [C10H12N2-H]+, Rule of HR True" 166.06538 692025.0 "Theoretical m/z 166.065674, Mass diff 0 (0 ppm), Formula C12H8N" 167.07332 885398.0 168.06824 6869380.0 "Theoretical m/z 168.068193, Mass diff 0 (0.28 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-6H]+, Rule of HR False" 173.10771 334158.0 "Theoretical m/z 173.107319, Mass diff 0 (2.26 ppm), SMILES N(C=CCC)=CNC=1C=CC=CC1, Annotation [C11H14N2-H]+, Rule of HR True" 173.50755 193551.0 181.07629 2021052.0 "Theoretical m/z 181.076573, Mass diff 0 (0 ppm), Formula C12H9N2" 182.08163 471666.0 182.08427 7602030.0 "Theoretical m/z 182.084398, Mass diff 0 (0 ppm), Formula C12H10N2" 183.09206 8147444.0 "Theoretical m/z 183.092223, Mass diff 0 (0 ppm), Formula C12H11N2" 184.08679 232595.0 "Theoretical m/z 184.086918, Mass diff 0 (0.69 ppm), SMILES N=1C=CC(=NC1NC=2C=CC=CC2)C, Annotation [C11H11N3-H]+, Rule of HR True" 185.09505 609372.0 198.10313 499158.0 "Theoretical m/z 198.103122, Mass diff -0.001 (0 ppm), Formula C12H12N3" 199.11044 154902.0 200.11862 13352280.0 "Theoretical m/z 200.118223, Mass diff 0 (1.98 ppm), SMILES N=1C(=NC(=CC1C)C)NC=2C=CC=CC2, Annotation [C12H13N3+H]+, Rule of HR True" SCANNUMBER: 10159 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C20H19NO3 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N INCHI: SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Pyriproxyfen RETENTION_TIME: 7.483148 PRECURSOR_MZ: 322.1441 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 91.05465 1995486.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 95.04953 2794273.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 96.04461 57722984.0 "Theoretical m/z 96.044393, Mass diff 0 (2.25 ppm), SMILES OC1=NC=CC=C1, Annotation [C5H5NO+H]+, Rule of HR True" 105.04505 1487815.0 105.0702 2138528.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 115.05464 2166874.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 119.04944 13154060.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" 128.06239 2789226.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.07021 18069414.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 133.06531 2250340.0 "Theoretical m/z 133.064798, Mass diff 0.001 (3.85 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-3H]+, Rule of HR True" 134.07285 5007071.0 "Theoretical m/z 134.072623, Mass diff 0 (1.69 ppm), SMILES O(C=1C=CC=CC1)CCC, Annotation [C9H12O-2H]+, Rule of HR False" 141.07028 4802710.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 153.07043 578116.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" 155.06065 601649.0 157.06509 3489445.0 "Theoretical m/z 157.06534, Mass diff 0 (0 ppm), Formula C11H9O" 170.07298 834102.0 181.06517 682957.0 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" 185.05991 13867037.0 "Theoretical m/z 185.059711, Mass diff 0 (1.07 ppm), SMILES OC1=CC=C(OC=2C=CC=CC2)C=C1, Annotation [C12H10O2-H]+, Rule of HR True" 186.06801 602621.0 194.07315 653455.0 "Theoretical m/z 194.073165, Mass diff -0.001 (0 ppm), Formula C14H10O" 199.07576 804230.0 "Theoretical m/z 199.075351, Mass diff 0 (2.05 ppm), SMILES O(C=1C=CC=CC1)C2=CC=C(OC)C=C2, Annotation [C13H12O2-H]+, Rule of HR True" SCANNUMBER: 5448 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H19NO2 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N INCHI: SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Mepronil RETENTION_TIME: 6.63015 PRECURSOR_MZ: 270.1492 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 8 91.05465 4818532.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 107.04936 268915.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O-H]+, Rule of HR True" 108.0449 232011.0 "Theoretical m/z 108.044391, Mass diff 0.001 (4.71 ppm), SMILES OC1=CC=CC(N)=C1, Annotation [C6H7NO-H]+, Rule of HR True" 109.0651 1528311.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES OCC=1C=CC=CC1, Annotation [C7H8O+H]+, Rule of HR True" 111.04436 177960.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 119.04979 16405699.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" 119.0592 353581.0 136.03949 166339.0 "Theoretical m/z 136.03931, Mass diff 0 (1.32 ppm), SMILES OC=NC=1C=CC=C(O)C1, Annotation [C7H7NO2-H]+, Rule of HR True" SCANNUMBER: 3190 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C18H35NO2 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N INCHI: SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Spiroxamine_2 RETENTION_TIME: 4.628222 PRECURSOR_MZ: 298.2747 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 100.11219 10585697.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" 102.09142 415934.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" 126.12786 286929.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" 144.13857 10367585.0 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" SCANNUMBER: 8797 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C18H24N3OCl INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N INCHI: SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Tebufenpyrad RETENTION_TIME: 7.223254 PRECURSOR_MZ: 334.1692 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 17 90.01088 682936.0 "Theoretical m/z 90.010502, Mass diff 0 (4.2 ppm), SMILES ClC=CNC, Annotation [C3H6ClN-H]+, Rule of HR True" 91.05441 694638.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 105.0702 2926113.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.08593 482744.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 117.02172 17275010.0 "Theoretical m/z 117.021398, Mass diff 0 (2.75 ppm), SMILES ClC=1C=NN(C1)C, Annotation [C4H5ClN2+H]+, Rule of HR True" 117.06997 1213127.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-3H]+, Rule of HR True" 119.0857 4335492.0 "Theoretical m/z 119.085529, Mass diff 0 (1.44 ppm), SMILES C=1C=CC(=CC1)C(C)C, Annotation [C9H12-H]+, Rule of HR True" 130.02946 271510.0 "Theoretical m/z 130.029221, Mass diff 0 (1.84 ppm), SMILES ClC1=CNN=C1CC, Annotation [C5H7ClN2]+, Rule of HR False" 131.08559 179894.0 "Theoretical m/z 131.085519, Mass diff 0 (0.54 ppm), SMILES C=1C=C(C=CC1C)C(C)C, Annotation [C10H14-3H]+, Rule of HR True" 132.09351 4494128.0 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" 145.05318 15327344.0 "Theoretical m/z 145.052702, Mass diff 0 (3.3 ppm), SMILES ClC1=CN(N=C1CC)C, Annotation [C6H9ClN2+H]+, Rule of HR True" 145.10149 224176.0 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" 147.11679 8812113.0 "Theoretical m/z 147.116825, Mass diff 0 (0.24 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" 171.03239 1499108.0 "Theoretical m/z 171.031971, Mass diff 0 (2.45 ppm), SMILES O=CC1=C(Cl)C(=NN1C)CC, Annotation [C7H9ClN2O-H]+, Rule of HR True" 188.05853 456215.0 "Theoretical m/z 188.058515, Mass diff 0 (0.08 ppm), SMILES O=C(N)C1=C(Cl)C(=NN1C)CC, Annotation [C7H10ClN3O+H]+, Rule of HR True" 200.05861 396435.0 "Theoretical m/z 200.058521, Mass diff 0 (0.45 ppm), SMILES O=C(NC)C1=C(Cl)C(=NN1C)CC, Annotation [C8H12ClN3O-H]+, Rule of HR True" 334.16821 933979.0 "Theoretical m/z 334.168074, Mass diff 0 (0.41 ppm), SMILES O=C(NCC1=CC=C(C=C1)C(C)(C)C)C2=C(Cl)C(=NN2C)CC, Annotation [C18H24ClN3O+H]+, Rule of HR True" SCANNUMBER: 2214 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N INCHI: SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Terbumeton_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 96.05572 2045746.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" 97.03974 2776563.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" 99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" 100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" 110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 110.0716 223643.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" 114.06643 4195590.0 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" 128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" 138.07761 783556.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" 142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" 168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" 170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" 184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" SCANNUMBER: 2376 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N INCHI: SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Terbumeton_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 85.07622 1795800.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 96.05572 3992152.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" 97.03974 3296917.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" 99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" 100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=CN=C(OC)N, Annotation [C3H7N3O-H]+, Rule of HR True" 110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 110.0716 143123.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" 113.0825 152844.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" 114.06643 5615716.0 "Theoretical m/z 114.066191, Mass diff 0 (2.1 ppm), SMILES N1=CNC(=NC1)OC, Annotation [C4H7N3O+H]+, Rule of HR True" 125.0461 170765.0 "Theoretical m/z 125.045787, Mass diff 0 (2.5 ppm), SMILES N=C1N=CNC(=N1)OC, Annotation [C4H6N4O-H]+, Rule of HR True" 127.09787 169642.0 "Theoretical m/z 127.098371, Mass diff 0 (0 ppm), Formula C5H11N4" 128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(C=NCC)=C(OC)N, Annotation [C5H11N3O-H]+, Rule of HR True" 129.0112 167032.0 138.07761 953215.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" 142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N1)N, Annotation [C4H7N5O+H]+, Rule of HR True" 153.07755 208846.0 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES N1=CNC(=NC1=NCC)OC, Annotation [C6H10N4O-H]+, Rule of HR True" 168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" 170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=1C(N=C(N)NC1OC)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" 184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=N1)NC(C)C, Annotation [C7H13N5O+H]+, Rule of HR True" 226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(N=C(NC1OC)NC(C)(C)C)=NCC, Annotation [C10H19N5O+H]+, Rule of HR True" SCANNUMBER: 4753 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H16N3O2Cl INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N INCHI: SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Triadimefon RETENTION_TIME: 6.495691 PRECURSOR_MZ: 294.101 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 34 91.05441 220380.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.03366 110759.0 "Theoretical m/z 93.033489, Mass diff 0 (1.84 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 94.04145 226678.0 "Theoretical m/z 94.041314, Mass diff 0 (1.45 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" 95.04928 293143.0 "Theoretical m/z 95.049139, Mass diff 0 (1.48 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 98.99973 2161492.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 103.03109 47635.0 "Theoretical m/z 103.031453, Mass diff 0 (0 ppm), Formula C5H8Cl" 105.04505 158971.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 107.04936 77343.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" 109.0651 56624.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" 110.03504 91263.0 "Theoretical m/z 110.034885, Mass diff 0 (1.41 ppm), SMILES O=CCN1N=CN=C1, Annotation [C4H5N3O-H]+, Rule of HR True" 110.99978 78358.0 "Theoretical m/z 110.999607, Mass diff 0 (1.56 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl-H]+, Rule of HR True" 111.04436 239293.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 113.0154 1133437.0 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" 119.04944 129126.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" 119.06059 60561.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" 120.05734 170448.0 "Theoretical m/z 120.057515, Mass diff 0 (0 ppm), Formula C8H8O" 121.03985 123630.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" 125.01533 88037.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 126.99488 4331208.0 "Theoretical m/z 126.994526, Mass diff 0 (2.79 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO-H]+, Rule of HR True" 127.03099 234800.0 "Theoretical m/z 127.031453, Mass diff 0 (0 ppm), Formula C7H8Cl" 129.01041 2984985.0 "Theoretical m/z 129.010176, Mass diff 0 (1.82 ppm), SMILES ClC1=CC=C(O)C=C1, Annotation [C6H5ClO+H]+, Rule of HR True" 133.10155 53571.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" 137.01562 52817.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 139.00583 1903109.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" 141.0105 4051184.0 "Theoretical m/z 141.010166, Mass diff 0 (2.37 ppm), SMILES ClC1=CC=C(OC)C=C1, Annotation [C7H7ClO-H]+, Rule of HR True" 146.07265 75724.0 "Theoretical m/z 146.073165, Mass diff 0 (0 ppm), Formula C10H10O" 147.08089 154110.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" 155.02592 1609516.0 "Theoretical m/z 155.026368, Mass diff 0 (0 ppm), Formula C8H8ClO" 159.02092 270169.0 "Theoretical m/z 159.021282, Mass diff 0 (0 ppm), Formula C7H8ClO2" 161.09631 105167.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" 173.50877 58953.0 175.07544 124355.0 "Theoretical m/z 175.075905, Mass diff 0 (0 ppm), Formula C11H11O2" 190.09877 46793.0 "Theoretical m/z 190.098837, Mass diff 0 (0.35 ppm), SMILES O=C(COC=1C=CC=CC1)C(C)(C)C, Annotation [C12H16O2-2H]+, Rule of HR False" 197.073 124633.0 "Theoretical m/z 197.073318, Mass diff 0 (0 ppm), Formula C11H14ClO" SCANNUMBER: 8085 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C20H19N2O4F3 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N INCHI: SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Trifloxystrobin RETENTION_TIME: 7.117416 PRECURSOR_MZ: 409.1378 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 20 89.03905 311273.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 91.05465 552137.0 "Theoretical m/z 91.054226, Mass diff 0 (4.66 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 105.07049 281496.0 "Theoretical m/z 105.070425, Mass diff -0.001 (0 ppm), Formula C8H9" 116.05004 3644672.0 "Theoretical m/z 116.049478, Mass diff 0.001 (4.84 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-3H]+, Rule of HR True" 117.05774 1059431.0 "Theoretical m/z 117.057303, Mass diff 0 (3.73 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-2H]+, Rule of HR False" 118.06553 996646.0 "Theoretical m/z 118.065128, Mass diff 0 (3.41 ppm), SMILES N=C(C=1C=CC=CC1)C, Annotation [C8H9N-H]+, Rule of HR True" 119.04944 261371.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" 130.06567 752094.0 "Theoretical m/z 130.065674, Mass diff -0.001 (0 ppm), Formula C9H8N" 131.07352 3968814.0 "Theoretical m/z 131.073499, Mass diff -0.001 (0 ppm), Formula C9H9N" 132.04504 549533.0 "Theoretical m/z 132.044397, Mass diff 0.001 (4.87 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-3H]+, Rule of HR True" 132.08128 1313192.0 "Theoretical m/z 132.081324, Mass diff -0.001 (0 ppm), Formula C9H10N" 134.06033 476020.0 "Theoretical m/z 134.060047, Mass diff 0 (2.11 ppm), SMILES N(OC)=CC=1C=CC=CC1, Annotation [C8H9NO-H]+, Rule of HR True" 145.02644 9201794.0 "Theoretical m/z 145.025959, Mass diff 0 (3.32 ppm), SMILES FC(F)(F)C=1C=CC=CC1, Annotation [C7H5F3-H]+, Rule of HR True" 146.06033 1786913.0 "Theoretical m/z 146.060037, Mass diff 0 (2.01 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-3H]+, Rule of HR True" 147.06844 435652.0 "Theoretical m/z 147.067862, Mass diff 0.001 (3.93 ppm), SMILES N(OC)=CC=1C=CC=CC1C, Annotation [C9H11NO-2H]+, Rule of HR False" 161.0475 625467.0 163.03706 449951.0 "Theoretical m/z 163.037074, Mass diff -0.001 (0 ppm), Formula C7H6F3O" 173.03255 3885334.0 "Theoretical m/z 173.032658, Mass diff 0 (0 ppm), Formula C7H4F3N2" 186.05302 16153518.0 "Theoretical m/z 186.052509, Mass diff 0.001 (2.75 ppm), SMILES FC(F)(F)C=1C=CC=C(C1)C(=N)C, Annotation [C9H8F3N-H]+, Rule of HR True" 206.08214 362046.0 "Theoretical m/z 206.081165, Mass diff 0.001 (4.73 ppm), SMILES O=C(OC)C(=NOC)C=1C=CC=CC1C, Annotation [C11H13NO3-H]+, Rule of HR True" SCANNUMBER: 7511 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H16Cl3NO2 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N INCHI: SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Zoxamide RETENTION_TIME: 7.042906 PRECURSOR_MZ: 336.0327 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 122.99966 189624.0 "Theoretical m/z 122.999605, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" 158.97681 2350836.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.36 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2-H]+, Rule of HR True" 160.99211 84080.0 "Theoretical m/z 160.991926, Mass diff 0 (1.14 ppm), SMILES ClC1=CC=CC(Cl)=C1C, Annotation [C7H6Cl2+H]+, Rule of HR True" 176.98717 132424.0 "Theoretical m/z 176.986845, Mass diff 0 (1.84 ppm), SMILES ClC=1C=C(Cl)C=C(C1)CO, Annotation [C7H6Cl2O+H]+, Rule of HR True" 186.97179 7551578.0 "Theoretical m/z 186.971745, Mass diff -0.001 (0 ppm), Formula C8H5Cl2O" 186.98138 1310863.0 203.99802 105210.0 "Theoretical m/z 203.99774, Mass diff 0 (1.37 ppm), SMILES ClC=1C=C(C=C(Cl)C1C)C(=N)O, Annotation [C8H7Cl2NO+H]+, Rule of HR True" SCANNUMBER: 10658 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H8NOCl2F INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N INCHI: SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Quinoxyfen RETENTION_TIME: 7.693292 PRECURSOR_MZ: 308.0046 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 28 113.04024 951160.0 "Theoretical m/z 113.039717, Mass diff 0.001 (4.63 ppm), SMILES FC1=CC=C(O)C=C1, Annotation [C6H5FO+H]+, Rule of HR True" 123.00003 519051.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 123.03591 2234640.0 133.05254 505534.0 "Theoretical m/z 133.052764, Mass diff 0 (0 ppm), Formula C8H7NO" 150.01109 1173838.0 "Theoretical m/z 150.011052, Mass diff -0.001 (0 ppm), Formula C8H5ClN" 162.01112 4388227.0 "Theoretical m/z 162.010502, Mass diff 0.001 (3.82 ppm), SMILES ClC1=CC=C2C=CC=NC2=C1, Annotation [C9H6ClN-H]+, Rule of HR True" 168.02145 1536952.0 "Theoretical m/z 168.021617, Mass diff 0 (0 ppm), Formula C8H7ClNO" 178.01723 957090.0 183.97221 586345.0 "Theoretical m/z 183.972079, Mass diff -0.001 (0 ppm), Formula C8H4Cl2N" 184.97952 1042789.0 "Theoretical m/z 184.979417, Mass diff -0.001 (0 ppm), Formula C11H2ClO" 196.98022 34758736.0 "Theoretical m/z 196.979356, Mass diff 0.001 (4.39 ppm), SMILES ClC1=CC(Cl)=C2C=CC=NC2=C1, Annotation [C9H5Cl2N]+, Rule of HR False" 209.06372 991608.0 210.0717 743797.0 "Theoretical m/z 210.071903, Mass diff 0 (0 ppm), Formula C14H9FN" 212.97452 543051.0 213.98238 16892596.0 "Theoretical m/z 213.982099, Mass diff 0 (1.31 ppm), SMILES ClC=1C=C(Cl)C2=C(O)C=CN=C2C1, Annotation [C9H5Cl2NO+H]+, Rule of HR True" 217.02182 350576.0 "Theoretical m/z 217.022031, Mass diff 0 (0 ppm), Formula C13H7ClF" 219.02536 368183.0 "Theoretical m/z 219.024618, Mass diff -0.001 (0 ppm), Formula C15H4FO" 225.03487 908834.0 237.05934 2476225.0 238.06659 390133.0 "Theoretical m/z 238.066272, Mass diff 0 (1.33 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=CC=CC32)C=C1, Annotation [C15H10FNO-H]+, Rule of HR True" 244.03317 3467599.0 "Theoretical m/z 244.03293, Mass diff -0.001 (0 ppm), Formula C14H8ClFN" 245.04095 5069296.0 253.02917 653474.0 254.03786 417640.0 "Theoretical m/z 254.036716, Mass diff 0.001 (4.5 ppm), SMILES ClC=1C=CC=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H10ClNO-H]+, Rule of HR True" 272.02798 14312807.0 "Theoretical m/z 272.027301, Mass diff 0.001 (2.49 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=CC32)C=C1, Annotation [C15H9ClFNO-H]+, Rule of HR True" 280.00934 1380984.0 "Theoretical m/z 280.009608, Mass diff 0 (0 ppm), Formula C14H9Cl2FN" 287.99789 1053238.0 "Theoretical m/z 287.99776, Mass diff 0 (0.45 ppm), SMILES ClC=1C=C(Cl)C=2C(=NC=CC2OC=3C=CC=CC3)C1, Annotation [C15H9Cl2NO-H]+, Rule of HR True" 308.00415 16622164.0 "Theoretical m/z 308.003981, Mass diff 0 (0.55 ppm), SMILES FC1=CC=C(OC=2C=CN=C3C=C(Cl)C=C(Cl)C32)C=C1, Annotation [C15H8Cl2FNO+H]+, Rule of HR True" SCANNUMBER: 10564 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C23H22O6 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N INCHI: SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Rotenone RETENTION_TIME: 7.674882 PRECURSOR_MZ: 395.1498 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 118 91.05441 20240.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 94.04169 8976.0 "Theoretical m/z 94.041314, Mass diff 0 (4 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O]+, Rule of HR False" 95.04953 15733.0 "Theoretical m/z 95.049139, Mass diff 0 (4.11 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O+H]+, Rule of HR True" 96.05724 5644.0 "Theoretical m/z 96.057515, Mass diff 0 (0 ppm), Formula C6H8O" 103.05439 9409.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.04505 12948.0 105.0702 18947.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.04936 14407.0 "Theoretical m/z 107.049144, Mass diff 0 (2.01 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" 108.05726 28276.0 "Theoretical m/z 108.056969, Mass diff 0 (2.69 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O]+, Rule of HR False" 109.0651 27746.0 "Theoretical m/z 109.064794, Mass diff 0 (2.8 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O+H]+, Rule of HR True" 115.05464 7748.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 118.04178 6690.0 "Theoretical m/z 118.041319, Mass diff 0 (3.9 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-2H]+, Rule of HR False" 119.04944 11358.0 "Theoretical m/z 119.049144, Mass diff 0 (2.48 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O-H]+, Rule of HR True" 119.0857 16350.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 121.06523 31422.0 "Theoretical m/z 121.064794, Mass diff 0 (3.6 ppm), SMILES O1C=2C=CC=CC2CC1, Annotation [C8H8O+H]+, Rule of HR True" 122.03665 11422.0 "Theoretical m/z 122.036231, Mass diff 0 (3.44 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-2H]+, Rule of HR False" 123.04434 5563.0 "Theoretical m/z 123.044056, Mass diff 0 (2.31 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2-H]+, Rule of HR True" 124.05232 66924.0 "Theoretical m/z 124.051881, Mass diff 0 (3.54 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2]+, Rule of HR False" 125.05998 10770.0 "Theoretical m/z 125.059706, Mass diff 0 (2.19 ppm), SMILES OC1=CC=CC(OC)=C1, Annotation [C7H8O2+H]+, Rule of HR True" 128.06239 12472.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.07021 21798.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 131.04935 9618.0 "Theoretical m/z 131.04969, Mass diff 0 (0 ppm), Formula C9H7O" 132.05725 6374.0 "Theoretical m/z 132.057515, Mass diff 0 (0 ppm), Formula C9H8O" 133.02864 9569.0 "Theoretical m/z 133.028411, Mass diff 0 (1.72 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-5H]+, Rule of HR True" 133.06488 59218.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 135.04427 48791.0 "Theoretical m/z 135.044061, Mass diff 0 (1.55 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-3H]+, Rule of HR True" 135.08092 12734.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" 136.05228 31669.0 "Theoretical m/z 136.051886, Mass diff 0 (2.9 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-2H]+, Rule of HR False" 137.05997 22461.0 "Theoretical m/z 137.059711, Mass diff 0 (1.89 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2-H]+, Rule of HR True" 139.07579 190263.0 "Theoretical m/z 139.075361, Mass diff 0 (3.08 ppm), SMILES O(C1=CC=CC(OC)=C1)C, Annotation [C8H10O2+H]+, Rule of HR True" 141.07028 6275.0 "Theoretical m/z 141.069869, Mass diff 0 (2.91 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-5H]+, Rule of HR True" 142.07797 14608.0 143.08594 13615.0 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C)CCC=1C=CC=CC1, Annotation [C11H14-3H]+, Rule of HR True" 144.05733 5067.0 145.0649 8486.0 "Theoretical m/z 145.064792, Mass diff 0 (0.74 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O-H]+, Rule of HR True" 147.04451 61525.0 "Theoretical m/z 147.044056, Mass diff 0 (3.09 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2-H]+, Rule of HR True" 147.08089 94625.0 "Theoretical m/z 147.080442, Mass diff 0 (3.04 ppm), SMILES O1C=2C=CC=CC2CC1C=C, Annotation [C10H10O+H]+, Rule of HR True" 148.0522 39063.0 "Theoretical m/z 148.051881, Mass diff 0 (2.16 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2]+, Rule of HR False" 149.02341 19610.0 "Theoretical m/z 149.023315, Mass diff 0 (0.64 ppm), SMILES OC1=CC=C(OC)C=C1OC, Annotation [C8H10O3-5H]+, Rule of HR True" 149.06003 21143.0 "Theoretical m/z 149.059706, Mass diff 0 (2.18 ppm), SMILES O=CC1=CC=C2OCCC2=C1, Annotation [C9H8O2+H]+, Rule of HR True" 150.06783 16274.0 "Theoretical m/z 150.06808, Mass diff 0 (0 ppm), Formula C9H10O2" 151.03905 10391.0 "Theoretical m/z 151.038965, Mass diff 0 (0.57 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-3H]+, Rule of HR True" 151.07541 203001.0 "Theoretical m/z 151.075905, Mass diff 0 (0 ppm), Formula C9H11O2" 152.04688 7942.0 "Theoretical m/z 152.04679, Mass diff 0 (0.59 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-2H]+, Rule of HR False" 152.06248 13044.0 153.05467 9160.0 "Theoretical m/z 153.054615, Mass diff 0 (0.36 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3-H]+, Rule of HR True" 155.0705 50109.0 "Theoretical m/z 155.070265, Mass diff 0 (1.52 ppm), SMILES OC1=CC=C(OC)C(OC)=C1, Annotation [C8H10O3+H]+, Rule of HR True" 155.08604 5247.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" 157.06509 11481.0 "Theoretical m/z 157.064798, Mass diff 0 (1.86 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O-3H]+, Rule of HR True" 157.10156 7250.0 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" 159.0446 58047.0 "Theoretical m/z 159.044061, Mass diff 0.001 (3.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-3H]+, Rule of HR True" 160.05222 12860.0 "Theoretical m/z 160.051886, Mass diff 0 (2.09 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-2H]+, Rule of HR False" 161.02338 80194.0 "Theoretical m/z 161.023324, Mass diff 0 (0.35 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-3H]+, Rule of HR True" 161.0601 108267.0 "Theoretical m/z 161.059711, Mass diff 0 (2.41 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2-H]+, Rule of HR True" 161.09631 10911.0 "Theoretical m/z 161.096098, Mass diff 0 (1.32 ppm), SMILES O1C=2C=CC=CC2CC1C(=C)C, Annotation [C11H12O+H]+, Rule of HR True" 162.0676 99660.0 "Theoretical m/z 162.067536, Mass diff 0 (0.39 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2]+, Rule of HR False" 163.03929 24087.0 "Theoretical m/z 163.038974, Mass diff 0 (1.94 ppm), SMILES O=CC1=CC=C2OCCC2=C1O, Annotation [C9H8O3-H]+, Rule of HR True" 163.07561 12092.0 "Theoretical m/z 163.075361, Mass diff 0 (1.53 ppm), SMILES OC1=CC=CC=2OC(C=C)CC12, Annotation [C10H10O2+H]+, Rule of HR True" 164.04738 8000.0 "Theoretical m/z 164.046795, Mass diff 0.001 (3.57 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-4H]+, Rule of HR False" 165.05518 11042.0 "Theoretical m/z 165.05462, Mass diff 0.001 (3.39 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-3H]+, Rule of HR True" 165.06599 31937.0 165.09103 67666.0 "Theoretical m/z 165.091001, Mass diff 0 (0.17 ppm), SMILES O(C1=CC=C2C(OCCC2)=C1)C, Annotation [C10H12O2+H]+, Rule of HR True" 167.03391 16070.0 "Theoretical m/z 167.034434, Mass diff 0 (0 ppm), Formula C8H7O4" 167.07042 68033.0 "Theoretical m/z 167.07027, Mass diff 0 (0.9 ppm), SMILES O(C1=CC=C(OC)C(OC)=C1)C, Annotation [C9H12O3-H]+, Rule of HR True" 167.08607 14650.0 169.06497 20549.0 "Theoretical m/z 169.064788, Mass diff 0 (1.08 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-5H]+, Rule of HR True" 170.07298 47466.0 171.0444 8000.0 "Theoretical m/z 171.044061, Mass diff 0 (1.98 ppm), SMILES O=CC1=CC=C2OC(C=C)CC2=C1, Annotation [C11H10O2-3H]+, Rule of HR True" 171.08104 35499.0 "Theoretical m/z 171.080438, Mass diff 0.001 (3.52 ppm), SMILES O=CC1=CC=CC(=C1)CCC(=C)C, Annotation [C12H14O-3H]+, Rule of HR True" 173.06004 17137.0 "Theoretical m/z 173.059701, Mass diff 0 (1.96 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-3H]+, Rule of HR True" 174.06767 6932.0 "Theoretical m/z 174.067526, Mass diff 0 (0.83 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-2H]+, Rule of HR False" 175.03938 17059.0 "Theoretical m/z 175.038975, Mass diff 0 (2.31 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-7H]+, Rule of HR True" 175.07544 21766.0 "Theoretical m/z 175.075351, Mass diff 0 (0.51 ppm), SMILES OC1=CC=CC=2OC(C(=C)C)CC12, Annotation [C11H12O2-H]+, Rule of HR True" 176.04684 21189.0 "Theoretical m/z 176.046801, Mass diff 0 (0.22 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-6H]+, Rule of HR False" 177.05479 232262.0 "Theoretical m/z 177.054626, Mass diff 0 (0.93 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-5H]+, Rule of HR True" 178.05867 5911.0 178.0625 25475.0 "Theoretical m/z 178.062451, Mass diff 0 (0.28 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-4H]+, Rule of HR False" 179.07047 162479.0 "Theoretical m/z 179.070276, Mass diff 0 (1.09 ppm), SMILES OC=1C=C(OC)C(OC)=CC1CC, Annotation [C10H14O3-3H]+, Rule of HR True" 181.04948 12121.0 "Theoretical m/z 181.050084, Mass diff 0 (0 ppm), Formula C9H9O4" 183.08076 4979.0 "Theoretical m/z 183.08099, Mass diff 0 (0 ppm), Formula C13H11O" 185.05991 48654.0 "Theoretical m/z 185.059701, Mass diff 0 (1.13 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2-3H]+, Rule of HR True" 185.09641 26209.0 "Theoretical m/z 185.09664, Mass diff 0 (0 ppm), Formula C13H13O" 187.03905 10827.0 "Theoretical m/z 187.038965, Mass diff 0 (0.46 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-3H]+, Rule of HR True" 188.04747 5292.0 189.05499 13091.0 "Theoretical m/z 189.054615, Mass diff 0 (1.99 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OCC1, Annotation [C11H10O3-H]+, Rule of HR True" 189.09126 53174.0 "Theoretical m/z 189.091001, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1, Annotation [C12H12O2+H]+, Rule of HR True" 191.07039 460509.0 "Theoretical m/z 191.070276, Mass diff 0 (0.6 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-3H]+, Rule of HR True" 192.07661 134602.0 192.07805 420800.0 193.04977 5384.0 "Theoretical m/z 193.049539, Mass diff 0 (1.2 ppm), SMILES OC=1C=C2C(OCC(O)C2)=CC1OC, Annotation [C10H12O4-3H]+, Rule of HR True" 193.0865 52606.0 "Theoretical m/z 193.085926, Mass diff 0.001 (2.97 ppm), SMILES O(C=1C=C2OCCCC2=CC1OC)C, Annotation [C11H14O3-H]+, Rule of HR True" 195.08057 343831.0 "Theoretical m/z 195.08099, Mass diff 0 (0 ppm), Formula C14H11O" 197.05963 10859.0 "Theoretical m/z 197.059712, Mass diff 0 (0.42 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-7H]+, Rule of HR True" 198.06796 244073.0 "Theoretical m/z 198.067537, Mass diff 0 (2.13 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-6H]+, Rule of HR False" 199.07576 11375.0 "Theoretical m/z 199.075362, Mass diff 0 (2 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-5H]+, Rule of HR True" 201.09085 5454.0 "Theoretical m/z 201.091012, Mass diff 0 (0.81 ppm), SMILES O(C1=CC=CC=2OC(C(=C)C)CC12)CC, Annotation [C13H16O2-3H]+, Rule of HR True" 203.07065 271508.0 "Theoretical m/z 203.07027, Mass diff 0 (1.87 ppm), SMILES O=CC1=CC=C2OC(C(=C)C)CC2=C1O, Annotation [C12H12O3-H]+, Rule of HR True" 205.0499 11121.0 "Theoretical m/z 205.049529, Mass diff 0 (1.81 ppm), SMILES O=CC(C=1C=C(OC)C(OC)=CC1O)C, Annotation [C11H14O4-5H]+, Rule of HR True" 211.07547 11767.0 "Theoretical m/z 211.075352, Mass diff 0 (0.56 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-7H]+, Rule of HR True" 213.05545 8031.0 "Theoretical m/z 213.05462, Mass diff 0.001 (3.9 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OCC1, Annotation [C13H12O3-3H]+, Rule of HR True" 213.09134 496635.0 "Theoretical m/z 213.091003, Mass diff 0 (1.58 ppm), SMILES O1C2=CC=CC(OC(C)C)=C2CC1C(=C)C, Annotation [C14H18O2-5H]+, Rule of HR True" 219.06538 18652.0 "Theoretical m/z 219.065179, Mass diff 0 (0.92 ppm), SMILES O=CC1C2=CC(OC)=C(OC)C=C2OCC1, Annotation [C12H14O4-3H]+, Rule of HR True" 220.07301 15899.0 223.07542 20667.0 "Theoretical m/z 223.075352, Mass diff 0 (0.3 ppm), SMILES O=C(C1=CC=C2OC(C(=C)C)CC2=C1)CCC, Annotation [C15H18O2-7H]+, Rule of HR True" 226.06303 9493.0 "Theoretical m/z 226.062451, Mass diff 0.001 (2.56 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-4H]+, Rule of HR False" 229.08595 8069.0 "Theoretical m/z 229.085926, Mass diff 0 (0.11 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OCC1, Annotation [C14H14O3-H]+, Rule of HR True" 241.08595 34858.0 "Theoretical m/z 241.085916, Mass diff 0 (0.14 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1, Annotation [C15H16O3-3H]+, Rule of HR True" 309.07611 9652.0 "Theoretical m/z 309.075738, Mass diff 0 (1.2 ppm), SMILES O=C1C=2C=CC=CC2OC3COC4=CC(OC)=C(OC)C=C4C13, Annotation [C18H16O5-3H]+, Rule of HR True" 319.09708 7916.0 "Theoretical m/z 319.097034, Mass diff -0.001 (0 ppm), Formula C20H15O4" 321.11215 19786.0 "Theoretical m/z 321.112684, Mass diff 0 (0 ppm), Formula C20H17O4" 331.09756 10399.0 "Theoretical m/z 331.09649, Mass diff 0.001 (3.23 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-3H]+, Rule of HR True" 333.11328 6140.0 "Theoretical m/z 333.11214, Mass diff 0.001 (3.42 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4-H]+, Rule of HR True" 334.08463 6723.0 335.12769 6532.0 "Theoretical m/z 335.12779, Mass diff 0 (0.3 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC4COC=5C=CC=CC5C14, Annotation [C21H18O4+H]+, Rule of HR True" 337.1073 11225.0 "Theoretical m/z 337.107049, Mass diff 0 (0.74 ppm), SMILES O=C1C2=CC=C3OCCC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C20H20O5-3H]+, Rule of HR True" 347.091 7782.0 "Theoretical m/z 347.091394, Mass diff 0 (1.13 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-3H]+, Rule of HR True" 349.10764 9303.0 "Theoretical m/z 349.107044, Mass diff 0.001 (1.71 ppm), SMILES O=C1C2=CC=C3OC(C=C)CC3=C2OC4COC5=CC(OC)=CC=C5C14, Annotation [C21H18O5-H]+, Rule of HR True" 377.13797 5836.0 "Theoretical m/z 377.13836, Mass diff 0 (1.03 ppm), SMILES O=C1C2=CC=C3OC(C(=C)C)CC3=C2OC(C)C1C4=CC=C(OC)C(OC)=C4, Annotation [C23H24O5-3H]+, Rule of HR True" SCANNUMBER: 2214 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N INCHI: SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Secbumeton_1 RETENTION_TIME: 3.185351 PRECURSOR_MZ: 226.1667 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 85.05116 254026.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 85.07622 1248785.0 "Theoretical m/z 85.076025, Mass diff 0 (2.29 ppm), SMILES N(=C)C=NCC, Annotation [C4H8N2+H]+, Rule of HR True" 86.03511 7693232.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 96.05572 2045746.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" 97.03974 2776563.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" 99.06665 1175450.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" 100.05066 9824308.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" 110.04619 496522.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 110.0716 223643.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" 114.06643 4195590.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" 128.08185 3094754.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" 138.07761 783556.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" 142.07253 19868644.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" 168.0881 278497.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" 170.10394 12296676.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" 184.11964 1858746.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" SCANNUMBER: 2376 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5O INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N INCHI: SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Secbumeton_2 RETENTION_TIME: 3.288845 PRECURSOR_MZ: 226.1663 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 85.05116 203704.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 85.07622 1795800.0 "Theoretical m/z 85.076023, Mass diff 0 (2.32 ppm), SMILES N(=CN)C(C)C, Annotation [C4H10N2-H]+, Rule of HR True" 86.03511 4360152.0 "Theoretical m/z 86.035437, Mass diff 0 (0 ppm), Formula C2H4N3O" 96.05572 3992152.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" 97.03974 3296917.0 "Theoretical m/z 97.039636, Mass diff 0 (1.07 ppm), SMILES N(C=NC)=COC, Annotation [C4H8N2O-3H]+, Rule of HR True" 99.06665 489124.0 "Theoretical m/z 99.067071, Mass diff 0 (0 ppm), Formula C3H7N4" 100.05066 11922340.0 "Theoretical m/z 100.050541, Mass diff 0 (1.19 ppm), SMILES N=C(N=COC)N, Annotation [C3H7N3O-H]+, Rule of HR True" 110.04619 311190.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 110.0716 143123.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" 113.0825 152844.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=C(N)NC=NCC, Annotation [C4H10N4-H]+, Rule of HR True" 114.06643 5615716.0 "Theoretical m/z 114.066188, Mass diff 0 (2.12 ppm), SMILES N(=COC)C(=NC)N, Annotation [C4H9N3O-H]+, Rule of HR True" 125.0461 170765.0 "Theoretical m/z 125.045785, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(OC)NCN1, Annotation [C4H8N4O-3H]+, Rule of HR True" 127.09787 169642.0 "Theoretical m/z 127.097822, Mass diff 0 (0.38 ppm), SMILES N1=CNCNC1=NCC, Annotation [C5H10N4+H]+, Rule of HR True" 128.08185 4145137.0 "Theoretical m/z 128.081836, Mass diff 0 (0.11 ppm), SMILES N(=COC)C(=NCC)N, Annotation [C5H11N3O-H]+, Rule of HR True" 129.0112 167032.0 138.07761 953215.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1NC=NC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" 142.07253 8482599.0 "Theoretical m/z 142.07234, Mass diff 0 (1.34 ppm), SMILES N=C1N=C(OC)NC(=N)N1, Annotation [C4H7N5O+H]+, Rule of HR True" 153.07755 208846.0 "Theoretical m/z 153.077081, Mass diff 0 (3.06 ppm), SMILES N1=C(OC)NC(=NCC)NC1, Annotation [C6H12N4O-3H]+, Rule of HR True" 168.0881 343548.0 "Theoretical m/z 168.087986, Mass diff 0 (0.68 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O-H]+, Rule of HR True" 170.10394 12923365.0 "Theoretical m/z 170.103636, Mass diff 0 (1.79 ppm), SMILES N=C1NC(N=C(OC)N1)=NCC, Annotation [C6H11N5O+H]+, Rule of HR True" 184.11964 137608.0 "Theoretical m/z 184.119291, Mass diff 0 (1.89 ppm), SMILES N=C1N=C(OC)NC(=NC(C)C)N1, Annotation [C7H13N5O+H]+, Rule of HR True" 226.16615 243943.0 "Theoretical m/z 226.166243, Mass diff 0 (0.41 ppm), SMILES N=1C(=NCC)NC(=NC(C)CC)NC1OC, Annotation [C10H19N5O+H]+, Rule of HR True" SCANNUMBER: 3100 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C18H35NO2 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N INCHI: SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Spiroxamine_1 RETENTION_TIME: 4.508498 PRECURSOR_MZ: 298.2746 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 100.11219 3396827.0 "Theoretical m/z 100.112072, Mass diff 0 (1.18 ppm), SMILES N(C)(CC)CCC, Annotation [C6H15N-H]+, Rule of HR True" 102.09142 137060.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OCCN(C)CC, Annotation [C5H13NO-H]+, Rule of HR True" 126.12786 85740.0 "Theoretical m/z 126.127725, Mass diff 0 (1.07 ppm), SMILES N(CC)(CCC)CCC, Annotation [C8H19N-3H]+, Rule of HR True" 144.13857 3215019.0 "Theoretical m/z 144.138294, Mass diff 0 (1.92 ppm), SMILES OC(C)CN(CC)CCC, Annotation [C8H19NO-H]+, Rule of HR True" SCANNUMBER: 6504 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C8H6N2OS2 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N INCHI: SMILES: CSC(=O)c1cccc2c1snn2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Acibenzolar-S-methyl RETENTION_TIME: 7.209623 PRECURSOR_MZ: 210.9997 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 19 90.96726 85952.0 "Theoretical m/z 90.967617, Mass diff 0 (0 ppm), Formula C2H3S2" 91.05441 657143.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 95.04928 118440.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 96.00319 401311.0 104.02592 176500.0 "Theoretical m/z 104.025664, Mass diff 0 (2.46 ppm), SMILES O=CC=1C=CC=CC1, Annotation [C7H6O-2H]+, Rule of HR False" 105.04505 89136.0 "Theoretical m/z 105.044727, Mass diff 0 (3.08 ppm), SMILES N=NC=1C=CC=CC1, Annotation [C6H6N2-H]+, Rule of HR True" 106.99528 418903.0 "Theoretical m/z 106.994996, Mass diff 0 (2.65 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-3H]+, Rule of HR True" 108.00302 780675.0 109.0107 470651.0 "Theoretical m/z 109.010646, Mass diff 0 (0.49 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" 111.02646 108320.0 "Theoretical m/z 111.026297, Mass diff 0 (1.47 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S+H]+, Rule of HR True" 121.01091 958564.0 "Theoretical m/z 121.011196, Mass diff 0 (0 ppm), Formula C7H5S" 122.01855 285730.0 134.99037 663158.0 "Theoretical m/z 134.989908, Mass diff 0 (3.43 ppm), SMILES O=C(S)C=1C=CC=CC1, Annotation [C7H6OS-3H]+, Rule of HR True" 135.99904 120240.0 136.00926 5947453.0 139.97499 2000969.0 152.98305 216362.0 "Theoretical m/z 152.983267, Mass diff 0 (0 ppm), Formula C7H5S2" 167.97003 464522.0 210.99977 327401.0 "Theoretical m/z 210.999433, Mass diff 0 (1.6 ppm), SMILES O=C(SC)C1=CC=CC=2N=NSC21, Annotation [C8H6N2OS2+H]+, Rule of HR True" SCANNUMBER: 3267 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C13H24N4O3S INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N INCHI: SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Bupirimate RETENTION_TIME: 6.076324 PRECURSOR_MZ: 317.1649 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 55 86.07153 235598.0 "Theoretical m/z 86.07127, Mass diff 0 (3.02 ppm), SMILES N(=C(N)N)CC, Annotation [C3H9N3-H]+, Rule of HR True" 93.07003 108137.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 95.06072 255743.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" 95.08585 244503.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" 96.04461 1438629.0 "Theoretical m/z 96.044939, Mass diff 0 (0 ppm), Formula C5H6NO" 96.08099 127976.0 "Theoretical m/z 96.080774, Mass diff 0 (2.25 ppm), SMILES NC=CCCCC, Annotation [C6H13N-3H]+, Rule of HR True" 97.03999 368735.0 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" 98.06032 1406789.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" 107.07314 137145.0 "Theoretical m/z 107.073499, Mass diff 0 (0 ppm), Formula C7H9N" 108.01175 7604676.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" 109.0761 227922.0 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" 110.06014 169356.0 "Theoretical m/z 110.060042, Mass diff 0 (0.89 ppm), SMILES N=C(O)CCCCC, Annotation [C6H13NO-5H]+, Rule of HR True" 110.0716 162792.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" 110.09671 354193.0 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" 120.081 147452.0 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" 122.07138 411681.0 "Theoretical m/z 122.071273, Mass diff 0 (0.88 ppm), SMILES N(=C)C(=NCC)NCC, Annotation [C6H13N3-5H]+, Rule of HR True" 122.09673 123475.0 "Theoretical m/z 122.096422, Mass diff 0 (2.53 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" 123.05569 195728.0 "Theoretical m/z 123.055838, Mass diff 0 (0 ppm), Formula C6H7N2O" 123.09197 115035.0 "Theoretical m/z 123.091676, Mass diff 0 (2.39 ppm), SMILES N(=CNC(=CC)C)CC, Annotation [C7H14N2-3H]+, Rule of HR True" 124.06344 181991.0 136.0872 149699.0 "Theoretical m/z 136.086918, Mass diff 0 (2.08 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3-H]+, Rule of HR True" 137.05867 120788.0 137.09485 160672.0 138.06628 1098460.0 "Theoretical m/z 138.066192, Mass diff 0 (0.64 ppm), SMILES OC=NC(=NCC)NCC, Annotation [C6H13N3O-5H]+, Rule of HR True" 138.09154 233604.0 "Theoretical m/z 138.091333, Mass diff 0 (1.5 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-3H]+, Rule of HR True" 138.10286 398553.0 "Theoretical m/z 138.102568, Mass diff 0 (2.12 ppm), SMILES N1=CC=C(NC1=NCC)C, Annotation [C7H11N3+H]+, Rule of HR True" 139.07446 1057776.0 139.12334 148466.0 "Theoretical m/z 139.122974, Mass diff 0 (2.63 ppm), SMILES N=CNC(=CCCCC)C, Annotation [C8H16N2-H]+, Rule of HR True" 140.10709 5071826.0 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" 148.08701 244501.0 "Theoretical m/z 148.086923, Mass diff 0 (0.59 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-3H]+, Rule of HR True" 150.10286 2737236.0 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N1=CC(=C(NC1=NCC)C)C, Annotation [C8H13N3-H]+, Rule of HR True" 151.07442 131788.0 151.11079 210989.0 151.12326 149447.0 "Theoretical m/z 151.122974, Mass diff 0 (1.89 ppm), SMILES N1=CC(=C(NC1)C)CCCC, Annotation [C9H16N2-H]+, Rule of HR True" 152.08211 600122.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" 164.08234 442472.0 "Theoretical m/z 164.081842, Mass diff 0 (3.04 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-3H]+, Rule of HR True" 165.08989 1444691.0 165.10242 2298446.0 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES OC1=NCNC(=C1CCCC)C, Annotation [C9H16N2O-3H]+, Rule of HR True" 166.09755 10809536.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES OC1=NC(=NCC)NC(=C1C)C, Annotation [C8H13N3O-H]+, Rule of HR True" 167.10577 1006139.0 179.12965 335810.0 "Theoretical m/z 179.129671, Mass diff -0.001 (0 ppm), Formula C9H15N4" 180.11362 538952.0 "Theoretical m/z 180.113132, Mass diff 0 (2.71 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O-H]+, Rule of HR True" 180.14995 435438.0 "Theoretical m/z 180.149519, Mass diff 0 (2.39 ppm), SMILES N1=CC(=CNC1=NCC)CCCC, Annotation [C10H17N3+H]+, Rule of HR True" 182.12912 1149384.0 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" 191.11787 124435.0 "Theoretical m/z 191.117889, Mass diff 0 (0.1 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-5H]+, Rule of HR True" 192.14951 246681.0 "Theoretical m/z 192.149524, Mass diff 0 (0.07 ppm), SMILES N1=CC(=C(NC1=NCC)C)CCCC, Annotation [C11H19N3-H]+, Rule of HR True" 193.13402 1395706.0 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" 194.12903 1925937.0 "Theoretical m/z 194.128788, Mass diff 0 (1.25 ppm), SMILES OC1=NC(=NCC)NC=C1CCCC, Annotation [C10H17N3O-H]+, Rule of HR True" 208.14435 1874942.0 "Theoretical m/z 208.144443, Mass diff 0 (0.45 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O-H]+, Rule of HR True" 209.17653 127377.0 "Theoretical m/z 209.176622, Mass diff 0 (0 ppm), Formula C11H21N4" 210.15997 6891096.0 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" 224.17574 413548.0 "Theoretical m/z 224.176287, Mass diff 0 (0 ppm), Formula C12H22N3O" 237.20732 1204267.0 "Theoretical m/z 237.207922, Mass diff 0 (0 ppm), Formula C13H25N4" 262.08615 349666.0 272.10626 143082.0 "Theoretical m/z 272.106342, Mass diff 0 (0.3 ppm), SMILES O=S(=O)OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O3S-H]+, Rule of HR True" SCANNUMBER: 5627 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C16H23N3OS INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N INCHI: SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Buprofezin RETENTION_TIME: 7.028851 PRECURSOR_MZ: 306.1638 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 86.06017 3955916.0 "Theoretical m/z 86.060039, Mass diff 0 (1.52 ppm), SMILES O=CNC(C)C, Annotation [C4H9NO-H]+, Rule of HR True" 95.04928 722739.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 102.03746 765607.0 "Theoretical m/z 102.037197, Mass diff 0 (2.58 ppm), SMILES SC=NC(C)C, Annotation [C4H9NS-H]+, Rule of HR True" 102.99629 1020337.0 "Theoretical m/z 102.996609, Mass diff 0 (0 ppm), Formula C2H3N2OS" 106.06516 49438552.0 "Theoretical m/z 106.065128, Mass diff 0 (0.3 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-H]+, Rule of HR True" 145.04333 786651.0 "Theoretical m/z 145.043008, Mass diff 0 (2.22 ppm), SMILES O=C(NCS)NC(C)C, Annotation [C5H12N2OS-3H]+, Rule of HR True" 208.05412 1036458.0 "Theoretical m/z 208.053907, Mass diff 0 (1.02 ppm), SMILES O=C1NC(=N)SCN1C=2C=CC=CC2, Annotation [C9H9N3OS+H]+, Rule of HR True" SCANNUMBER: 2650 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H13NO2S INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N INCHI: SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Carboxin RETENTION_TIME: 5.514598 PRECURSOR_MZ: 236.0745 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 86.99005 83162.0 "Theoretical m/z 86.989915, Mass diff 0 (1.55 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-3H]+, Rule of HR True" 89.00569 35962.0 "Theoretical m/z 89.005565, Mass diff 0 (1.4 ppm), SMILES OC(=CS)C, Annotation [C3H6OS-H]+, Rule of HR True" 92.0498 113299.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 93.0575 2928372.0 "Theoretical m/z 93.057297, Mass diff 0 (2.18 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N]+, Rule of HR False" 94.06519 52720.0 95.04928 67153.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES O(C(=CC)C)CC, Annotation [C6H12O-5H]+, Rule of HR True" 99.02643 59993.0 "Theoretical m/z 99.0263, Mass diff 0 (1.31 ppm), SMILES S(C=CC)CC, Annotation [C5H10S-3H]+, Rule of HR True" 104.04956 151593.0 "Theoretical m/z 104.049472, Mass diff 0 (0.84 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N-H]+, Rule of HR True" 105.04476 45581.0 115.02152 31967.0 "Theoretical m/z 115.021213, Mass diff 0 (2.67 ppm), SMILES O1C(=CSCC1)C, Annotation [C5H8OS-H]+, Rule of HR True" 120.04463 57401.0 "Theoretical m/z 120.044391, Mass diff 0 (1.99 ppm), SMILES OC=NC=1C=CC=CC1, Annotation [C7H7NO-H]+, Rule of HR True" 124.02155 960327.0 "Theoretical m/z 124.021545, Mass diff 0 (0.04 ppm), SMILES N=CC(SCC)=CC, Annotation [C6H11NS-5H]+, Rule of HR True" 128.04956 63924.0 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" 132.04463 580531.0 "Theoretical m/z 132.044397, Mass diff 0 (1.77 ppm), SMILES OC(=NC=1C=CC=CC1)C, Annotation [C8H9NO-3H]+, Rule of HR True" 138.03711 35055.0 "Theoretical m/z 138.037745, Mass diff 0 (0 ppm), Formula C7H8NS" 143.01614 2499380.0 "Theoretical m/z 143.016675, Mass diff 0 (0 ppm), Formula C6H7O2S" 146.06033 163428.0 "Theoretical m/z 146.060047, Mass diff 0 (1.94 ppm), SMILES OC(=NC=1C=CC=CC1)C=C, Annotation [C9H9NO-H]+, Rule of HR True" 148.02174 69210.0 "Theoretical m/z 148.021539, Mass diff 0 (1.36 ppm), SMILES SCC=NC=1C=CC=CC1, Annotation [C8H9NS-3H]+, Rule of HR True" 162.03714 126130.0 "Theoretical m/z 162.037189, Mass diff 0 (0.3 ppm), SMILES SC(=C)C=NC=1C=CC=CC1, Annotation [C9H9NS-H]+, Rule of HR True" 165.02444 140508.0 166.03207 97516.0 "Theoretical m/z 166.032108, Mass diff 0 (0.23 ppm), SMILES OC(=NC=1C=CC=CC1)CS, Annotation [C8H9NOS-H]+, Rule of HR True" SCANNUMBER: 4128 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H26NO3ClS INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N INCHI: SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Clethodim_1 RETENTION_TIME: 6.687163 PRECURSOR_MZ: 360.1401 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 93 89.0422 26517.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" 91.05441 49957.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 92.04956 6055.0 93.0575 11783.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" 93.07003 33788.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.06519 21009.0 95.04928 65958.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" 95.0856 11343.0 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 96.04461 77264.0 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" 98.06032 83926.0 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" 103.05439 27407.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.04505 6981.0 105.07019 30263.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 106.06516 86354.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 107.04936 34964.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" 107.08563 8621.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 108.0446 28107.0 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" 108.08108 167346.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" 109.0651 32723.0 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" 110.06014 31720.0 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" 110.09671 12453.0 "Theoretical m/z 110.096974, Mass diff 0 (0 ppm), Formula C7H12N" 111.04435 12775.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" 111.06791 6651.0 114.05498 7671.0 "Theoretical m/z 114.054958, Mass diff 0 (0.19 ppm), SMILES O=CC=C(NO)CC, Annotation [C5H9NO2-H]+, Rule of HR True" 114.0916 11353.0 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" 115.0543 6778.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 117.05739 8001.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" 117.06997 20495.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 118.06519 20951.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 119.04944 18911.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" 119.06059 9053.0 119.0857 23128.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 120.04463 7579.0 "Theoretical m/z 120.044939, Mass diff 0 (0 ppm), Formula C7H6NO" 120.081 8457.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" 121.06487 56724.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 122.06016 65198.0 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" 122.09673 13384.0 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" 123.04433 7289.0 "Theoretical m/z 123.044053, Mass diff 0 (2.25 ppm), SMILES O=CC(=CCC)C(=O)C, Annotation [C7H10O2-3H]+, Rule of HR True" 124.03934 5264.0 "Theoretical m/z 124.039306, Mass diff 0 (0.28 ppm), SMILES O=CC=C(NOC)CC, Annotation [C6H11NO2-5H]+, Rule of HR True" 124.07605 20748.0 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" 127.02138 23658.0 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" 128.06201 5671.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.07021 5839.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 131.0731 6698.0 "Theoretical m/z 131.073499, Mass diff 0 (0 ppm), Formula C9H9N" 131.08559 5362.0 "Theoretical m/z 131.086075, Mass diff 0 (0 ppm), Formula C10H11" 132.08089 18560.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 133.06488 10377.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 133.10155 8105.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" 134.06033 147188.0 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" 134.09659 13221.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" 135.08049 8346.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" 136.03949 70010.0 "Theoretical m/z 136.039306, Mass diff 0 (1.35 ppm), SMILES O=CC(C(=O)C)=C(N)CC, Annotation [C7H11NO2-5H]+, Rule of HR True" 136.07568 371565.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" 136.11234 9112.0 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" 137.05997 23108.0 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" 138.05496 9422.0 "Theoretical m/z 138.054961, Mass diff 0 (0.01 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" 138.09154 20890.0 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" 144.08099 5145.0 "Theoretical m/z 144.081324, Mass diff 0 (0 ppm), Formula C10H10N" 145.0649 6292.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 146.06033 26112.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" 146.09634 7672.0 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" 147.04402 77322.0 "Theoretical m/z 147.044547, Mass diff 0.001 (3.58 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" 147.08089 12959.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" 148.0759 20412.0 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" 149.04733 5916.0 149.06003 102646.0 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" 150.05499 6525.0 "Theoretical m/z 150.054961, Mass diff 0 (0.19 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-5H]+, Rule of HR True" 150.09151 15556.0 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" 150.12804 6161.0 "Theoretical m/z 150.128275, Mass diff 0 (0 ppm), Formula C10H16N" 152.07053 18217.0 "Theoretical m/z 152.070611, Mass diff 0 (0.53 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" 158.04488 6800.0 160.07613 16467.0 "Theoretical m/z 160.076239, Mass diff 0 (0 ppm), Formula C10H10NO" 160.11201 5212.0 "Theoretical m/z 160.112624, Mass diff 0 (0 ppm), Formula C11H14N" 161.0601 8950.0 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" 161.09631 9597.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" 162.0554 6952.0 "Theoretical m/z 162.055503, Mass diff 0 (0 ppm), Formula C9H8NO2" 162.0914 19731.0 "Theoretical m/z 162.091889, Mass diff 0 (0 ppm), Formula C10H12NO" 163.06274 15231.0 "Theoretical m/z 163.062786, Mass diff 0 (0.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" 164.07106 350022.0 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" 164.10716 16374.0 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" 166.08664 512799.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" 166.12283 13211.0 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" 167.09418 26398.0 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" 173.50754 5344.0 178.08673 16500.0 "Theoretical m/z 178.086252, Mass diff 0 (2.69 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-3H]+, Rule of HR True" 178.12309 12987.0 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" 180.08443 5978.0 "Theoretical m/z 180.084695, Mass diff 0 (0 ppm), Formula C10H14NS" 180.10194 6844.0 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" 190.1227 6425.0 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" 192.10233 16067.0 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" 206.11787 6696.0 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" 212.11047 16431.0 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" 240.10542 8682.0 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" SCANNUMBER: 7016 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H26NO3ClS INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N INCHI: SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Clethodim_2 RETENTION_TIME: 7.277172 PRECURSOR_MZ: 360.1401 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 68 89.0422 98238.0 "Theoretical m/z 89.04195, Mass diff 0 (2.81 ppm), SMILES S(CC)CC, Annotation [C4H10S-H]+, Rule of HR True" 91.05464 171745.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.05774 38046.0 "Theoretical m/z 93.057849, Mass diff 0 (0 ppm), Formula C6H7N" 93.07027 136004.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 94.06543 101832.0 "Theoretical m/z 94.065674, Mass diff 0 (0 ppm), Formula C6H8N" 95.04953 227900.0 "Theoretical m/z 95.049142, Mass diff 0 (4.08 ppm), SMILES O=C(C=CCC)C, Annotation [C6H10O-3H]+, Rule of HR True" 95.08585 40869.0 "Theoretical m/z 95.086075, Mass diff 0 (0 ppm), Formula C7H11" 96.04461 221541.0 "Theoretical m/z 96.044387, Mass diff 0 (2.32 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-5H]+, Rule of HR True" 98.06032 529705.0 "Theoretical m/z 98.060037, Mass diff 0 (2.89 ppm), SMILES O(NC(=C)CC)C, Annotation [C5H11NO-3H]+, Rule of HR True" 103.05467 131256.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.07019 127685.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 106.06545 53082.0 "Theoretical m/z 106.065674, Mass diff 0 (0 ppm), Formula C7H8N" 107.04936 136788.0 "Theoretical m/z 107.04969, Mass diff 0 (0 ppm), Formula C7H7O" 107.08593 34588.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 108.0446 65341.0 "Theoretical m/z 108.044387, Mass diff 0 (1.97 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-5H]+, Rule of HR True" 108.08108 867554.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" 109.0651 107578.0 "Theoretical m/z 109.064788, Mass diff 0 (2.86 ppm), SMILES O=CCC(C)CCC, Annotation [C7H14O-5H]+, Rule of HR True" 110.06044 125419.0 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES O=C(C=C(N)CC)C, Annotation [C6H11NO-3H]+, Rule of HR True" 111.04435 54097.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=CC(C=O)=CCC, Annotation [C6H8O2-H]+, Rule of HR True" 111.06822 33474.0 114.0916 70953.0 "Theoretical m/z 114.091343, Mass diff 0 (2.26 ppm), SMILES O(NCCC)CC=C, Annotation [C6H13NO-H]+, Rule of HR True" 117.07031 92684.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 118.06553 57896.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 119.04944 77592.0 "Theoretical m/z 119.04969, Mass diff 0 (0 ppm), Formula C8H7O" 119.0857 101869.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 120.081 44118.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" 121.06523 314215.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 122.06016 283363.0 "Theoretical m/z 122.060042, Mass diff 0 (0.96 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-5H]+, Rule of HR True" 122.09673 58647.0 "Theoretical m/z 122.096974, Mass diff 0 (0 ppm), Formula C8H12N" 124.07605 110151.0 "Theoretical m/z 124.075693, Mass diff 0 (2.88 ppm), SMILES O(NC(=C)CC)CC=C, Annotation [C7H13NO-3H]+, Rule of HR True" 127.02138 108658.0 "Theoretical m/z 127.021209, Mass diff 0 (1.35 ppm), SMILES O=CCCCC(S)C, Annotation [C6H12OS-5H]+, Rule of HR True" 133.10155 43604.0 "Theoretical m/z 133.101725, Mass diff 0 (0 ppm), Formula C10H13" 134.06033 82368.0 "Theoretical m/z 134.060589, Mass diff 0 (0 ppm), Formula C8H8NO" 134.09659 80374.0 "Theoretical m/z 134.096974, Mass diff 0 (0 ppm), Formula C9H12N" 135.08092 42793.0 "Theoretical m/z 135.08099, Mass diff 0 (0 ppm), Formula C9H11O" 136.07613 1946515.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" 136.11234 44348.0 "Theoretical m/z 136.112624, Mass diff 0 (0 ppm), Formula C9H14N" 137.05997 112159.0 "Theoretical m/z 137.059701, Mass diff 0 (1.96 ppm), SMILES O=C(C(=CCC)C(=O)C)C, Annotation [C8H12O2-3H]+, Rule of HR True" 138.05539 37327.0 "Theoretical m/z 138.054961, Mass diff 0 (3.11 ppm), SMILES O=C(C=C(NOC)CC)C, Annotation [C7H13NO2-5H]+, Rule of HR True" 138.09154 107538.0 "Theoretical m/z 138.091889, Mass diff 0 (0 ppm), Formula C8H12NO" 146.06033 140672.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" 146.09682 35123.0 "Theoretical m/z 146.096974, Mass diff 0 (0 ppm), Formula C10H12N" 147.04449 448482.0 "Theoretical m/z 147.044547, Mass diff 0 (0.38 ppm), SMILES ClC=CCONCCC, Annotation [C6H12ClNO-2H]+, Rule of HR False" 147.06795 32058.0 "Theoretical m/z 147.068414, Mass diff 0 (0 ppm), Formula C9H9NO" 147.08089 54066.0 "Theoretical m/z 147.08099, Mass diff 0 (0 ppm), Formula C10H11O" 148.0759 90038.0 "Theoretical m/z 148.076239, Mass diff 0 (0 ppm), Formula C9H10NO" 149.06003 660024.0 "Theoretical m/z 149.059701, Mass diff 0 (2.21 ppm), SMILES O=C1C(=CCC)C(=O)CCC1, Annotation [C9H12O2-3H]+, Rule of HR True" 150.09151 33706.0 "Theoretical m/z 150.091889, Mass diff 0 (0 ppm), Formula C9H12NO" 152.07103 119001.0 "Theoretical m/z 152.070611, Mass diff 0 (2.75 ppm), SMILES O=C(C(C(=O)C)=C(N)CC)C, Annotation [C8H13NO2-3H]+, Rule of HR True" 161.0601 46725.0 "Theoretical m/z 161.060197, Mass diff 0 (0.6 ppm), SMILES ClC=CCONC(=C)CC, Annotation [C7H12ClNO]+, Rule of HR False" 161.09631 40686.0 "Theoretical m/z 161.09664, Mass diff 0 (0 ppm), Formula C11H13O" 162.09196 88271.0 "Theoretical m/z 162.091889, Mass diff -0.001 (0 ppm), Formula C10H12NO" 163.06331 31458.0 "Theoretical m/z 163.062786, Mass diff 0.001 (3.21 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-4H]+, Rule of HR False" 164.07106 2144695.0 "Theoretical m/z 164.070611, Mass diff 0 (2.73 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-3H]+, Rule of HR True" 164.10716 97593.0 "Theoretical m/z 164.107539, Mass diff 0 (0 ppm), Formula C10H14NO" 166.08664 3133889.0 "Theoretical m/z 166.086261, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2-H]+, Rule of HR True" 166.12283 98337.0 "Theoretical m/z 166.123189, Mass diff 0 (0 ppm), Formula C10H16NO" 167.09418 133413.0 "Theoretical m/z 167.094086, Mass diff 0 (0.56 ppm), SMILES O=C1C(C(=O)CCC1)=C(N)CC, Annotation [C9H13NO2]+, Rule of HR False" 177.07883 31343.0 "Theoretical m/z 177.078427, Mass diff 0 (2.28 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-4H]+, Rule of HR False" 178.12309 80524.0 "Theoretical m/z 178.123189, Mass diff 0 (0 ppm), Formula C11H16NO" 179.09425 38320.0 "Theoretical m/z 179.094077, Mass diff 0 (0.97 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-2H]+, Rule of HR False" 180.10194 39682.0 "Theoretical m/z 180.101902, Mass diff 0 (0.21 ppm), SMILES O=C1C(C(=O)CC(C)C1)=C(N)CC, Annotation [C10H15NO2-H]+, Rule of HR True" 190.1227 42958.0 "Theoretical m/z 190.123189, Mass diff 0 (0 ppm), Formula C12H16NO" 192.10233 115116.0 "Theoretical m/z 192.102454, Mass diff 0 (0 ppm), Formula C11H14NO2" 206.11787 45529.0 "Theoretical m/z 206.117563, Mass diff 0 (1.49 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-3H]+, Rule of HR True" 208.13387 37258.0 "Theoretical m/z 208.133213, Mass diff 0.001 (3.16 ppm), SMILES O=C1C(C(=O)CC(C1)CCC)=C(N)CC, Annotation [C12H19NO2-H]+, Rule of HR True" 212.11047 103531.0 "Theoretical m/z 212.11091, Mass diff 0 (0 ppm), Formula C11H18NOS" 240.10542 87328.0 "Theoretical m/z 240.105269, Mass diff 0 (0.63 ppm), SMILES O=C(C=C(NO)CC)CCCC(SCC)C, Annotation [C12H23NO2S-5H]+, Rule of HR True" SCANNUMBER: 1358 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C6H8N5O2ClS INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N INCHI: SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Clothianidin RETENTION_TIME: 2.767634 PRECURSOR_MZ: 250.0162 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 113.01702 68898.0 "Theoretical m/z 113.016796, Mass diff 0 (1.98 ppm), SMILES N1=CSC(=C1)CN, Annotation [C4H6N2S-H]+, Rule of HR True" 131.96729 1556136.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" 146.97801 24619.0 "Theoretical m/z 146.977817, Mass diff 0 (1.31 ppm), SMILES ClC1=NC=C(S1)CN, Annotation [C4H5ClN2S-H]+, Rule of HR True" 168.04659 701063.0 169.05435 2394222.0 "Theoretical m/z 169.054248, Mass diff 0 (0.6 ppm), SMILES N1=CSC(=C1)CNC(=NC)N, Annotation [C6H10N4S-H]+, Rule of HR True" 172.98125 33776.0 174.9729 46060.0 "Theoretical m/z 174.973286, Mass diff 0 (0 ppm), Formula C5H4ClN2OS" 203.01552 30320.0 "Theoretical m/z 203.015278, Mass diff 0 (1.19 ppm), SMILES ClC1=NC=C(S1)CNC(=NC)N, Annotation [C6H9ClN4S-H]+, Rule of HR True" 204.02304 121736.0 206.01546 199604.0 "Theoretical m/z 206.015486, Mass diff -0.001 (0 ppm), Formula C6H9ClN3OS" 220.01871 34828.0 250.01668 782407.0 "Theoretical m/z 250.016004, Mass diff 0.001 (2.7 ppm), SMILES O=N(=O)NC(=NC)NCC=1SC(Cl)=NC1, Annotation [C6H8ClN5O2S+H]+, Rule of HR True" SCANNUMBER: 4651 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C13H13N4O2ClS INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N INCHI: SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Cyazofamid RETENTION_TIME: 6.824718 PRECURSOR_MZ: 325.0526 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 108.01175 7160721.0 "Theoretical m/z 108.011379, Mass diff 0 (3.44 ppm), SMILES O=S(=O)N(C)C, Annotation [C2H7NO2S-H]+, Rule of HR True" 216.03249 215458.0 "Theoretical m/z 216.032306, Mass diff 0 (0.85 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3-H]+, Rule of HR True" 217.0407 634975.0 218.0482 106134.0 "Theoretical m/z 218.047956, Mass diff 0 (1.12 ppm), SMILES N#CC1=NC(Cl)=C(N1)C=2C=CC(=CC2)C, Annotation [C11H8ClN3+H]+, Rule of HR True" 225.11369 156877.0 "Theoretical m/z 225.114021, Mass diff 0 (0 ppm), Formula C13H13N4" 226.12143 91884.0 233.06017 429313.0 "Theoretical m/z 233.059399, Mass diff -0.001 (0 ppm), Formula C11H10ClN4" 251.07034 448093.0 "Theoretical m/z 251.069964, Mass diff -0.001 (0 ppm), Formula C11H12ClN4O" 251.10664 310661.0 261.09036 1553497.0 "Theoretical m/z 261.090699, Mass diff 0 (0 ppm), Formula C13H14ClN4" 279.10236 522333.0 325.052 1817226.0 "Theoretical m/z 325.052046, Mass diff 0 (0.14 ppm), SMILES N#CC1=NC(Cl)=C(C=2C=CC(=CC2)C)N1S(=O)(=O)N(C)C, Annotation [C13H13ClN4O2S+H]+, Rule of HR True" 325.14325 121241.0 325.23611 85648.0 SCANNUMBER: 2873 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C13H9N4OCl2F3S INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N INCHI: SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Ethiprole RETENTION_TIME: 5.828761 PRECURSOR_MZ: 396.991 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 212.94865 522963.0 "Theoretical m/z 212.948017, Mass diff 0.001 (2.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" 227.9595 466048.0 "Theoretical m/z 227.958912, Mass diff 0.001 (2.58 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" 240.95441 720208.0 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" 254.9706 13822754.0 "Theoretical m/z 254.969812, Mass diff 0.001 (3.09 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" 263.97287 158454.0 "Theoretical m/z 263.973142, Mass diff 0 (0 ppm), Formula C11H4Cl2N3O" 271.93167 238242.0 "Theoretical m/z 271.931535, Mass diff -0.001 (0 ppm), Formula C8H3Cl2F3NS" 288.95517 162603.0 "Theoretical m/z 288.954162, Mass diff 0.001 (3.49 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N2N=C(C=C2)C, Annotation [C11H7Cl2F3N2-5H]+, Rule of HR True" 288.96835 478467.0 "Theoretical m/z 288.968391, Mass diff -0.001 (0 ppm), Formula C12H3Cl2N4O" 315.97946 548987.0 323.93817 233169.0 "Theoretical m/z 323.937683, Mass diff -0.001 (0 ppm), Formula C10H3Cl2F3N3S" 350.94952 1933706.0 "Theoretical m/z 350.949363, Mass diff 0 (0.45 ppm), SMILES O=S(C(=CNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F)CC)CC, Annotation [C13H14Cl2F3NOS-8H]+, Rule of HR False" SCANNUMBER: 3176 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C13H18O5S INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N INCHI: SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Ethofumesate RETENTION_TIME: 6.01901 PRECURSOR_MZ: 287.0957 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 121.06523 2086509.0 "Theoretical m/z 121.06534, Mass diff 0 (0 ppm), Formula C8H9O" 149.09618 158152.0 "Theoretical m/z 149.096098, Mass diff 0 (0.55 ppm), SMILES O1C=2C=CC=CC2C(C)(C)C1, Annotation [C10H12O+H]+, Rule of HR True" 161.0601 278315.0 "Theoretical m/z 161.059701, Mass diff 0 (2.48 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-3H]+, Rule of HR True" 162.0676 51729.0 "Theoretical m/z 162.067526, Mass diff 0 (0.45 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-2H]+, Rule of HR False" 163.07561 321436.0 "Theoretical m/z 163.075351, Mass diff 0 (1.59 ppm), SMILES OC1=CC=C2OCC(C2=C1)(C)C, Annotation [C10H12O2-H]+, Rule of HR True" 179.07047 102226.0 "Theoretical m/z 179.07027, Mass diff 0 (1.12 ppm), SMILES OC1=CC=C2OC(O)C(C2=C1)(C)C, Annotation [C10H12O3-H]+, Rule of HR True" 241.05281 803837.0 "Theoretical m/z 241.052906, Mass diff 0 (0.4 ppm), SMILES O=S(=O)(OC1=CC=C2OCC(C2=C1)(C)C)C, Annotation [C11H14O4S-H]+, Rule of HR True" 259.06424 3450423.0 "Theoretical m/z 259.063459, Mass diff 0.001 (3.01 ppm), SMILES O=S(=O)(OC1=CC=C2OC(O)C(C2=C1)(C)C)C, Annotation [C11H14O5S+H]+, Rule of HR True" 277.07498 105295.0 287.09497 1000737.0 "Theoretical m/z 287.09477, Mass diff 0 (0.7 ppm), SMILES O=S(=O)(OC1=CC=C2OC(OCC)C(C2=C1)(C)C)C, Annotation [C13H18O5S+H]+, Rule of HR True" SCANNUMBER: 4022 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H17N3OS INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N INCHI: SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fenamidone RETENTION_TIME: 6.626915 PRECURSOR_MZ: 312.1172 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 23 92.0498 32114948.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 103.05439 9639649.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" 104.04984 654872.0 "Theoretical m/z 104.049478, Mass diff 0 (3.48 ppm), SMILES NCC=1C=CC=CC1, Annotation [C7H9N-3H]+, Rule of HR True" 118.05279 339058.0 "Theoretical m/z 118.052548, Mass diff 0 (2.05 ppm), SMILES C=1C=CC(=CC1)NNC, Annotation [C7H10N2-4H]+, Rule of HR False" 120.081 4707760.0 "Theoretical m/z 120.080776, Mass diff 0 (1.87 ppm), SMILES NC(C=1C=CC=CC1)C, Annotation [C8H11N-H]+, Rule of HR True" 124.07605 564026.0 "Theoretical m/z 124.076239, Mass diff 0 (0 ppm), Formula C7H10NO" 133.06364 333596.0 133.07642 2035568.0 "Theoretical m/z 133.076573, Mass diff 0 (0 ppm), Formula C8H9N2" 134.07159 10042268.0 "Theoretical m/z 134.071277, Mass diff 0 (2.33 ppm), SMILES N=CNNC=1C=CC=CC1, Annotation [C7H9N3-H]+, Rule of HR True" 150.02492 4123380.0 158.07153 1565433.0 "Theoretical m/z 158.071822, Mass diff 0 (0 ppm), Formula C9H8N3" 161.07108 557286.0 "Theoretical m/z 161.070932, Mass diff 0 (0.92 ppm), SMILES O=C(NN)C(C=1C=CC=CC1)C, Annotation [C9H12N2O-3H]+, Rule of HR True" 165.04834 2679578.0 "Theoretical m/z 165.048089, Mass diff 0 (1.52 ppm), SMILES S(C)CNNC=1C=CC=CC1, Annotation [C8H12N2S-3H]+, Rule of HR True" 170.09679 350930.0 "Theoretical m/z 170.096974, Mass diff 0 (0 ppm), Formula C12H12N" 194.09637 1767185.0 "Theoretical m/z 194.096974, Mass diff 0 (0 ppm), Formula C14H12N" 195.09152 465030.0 "Theoretical m/z 195.092223, Mass diff 0 (0 ppm), Formula C13H11N2" 206.08372 504328.0 207.06779 429040.0 211.12321 535099.0 "Theoretical m/z 211.123523, Mass diff 0 (0 ppm), Formula C14H15N2" 219.09235 850480.0 "Theoretical m/z 219.092223, Mass diff -0.001 (0 ppm), Formula C15H11N2" 221.0947 1138537.0 236.11884 5452674.0 "Theoretical m/z 236.118219, Mass diff 0.001 (2.63 ppm), SMILES N(=CNNC=1C=CC=CC1)C(C=2C=CC=CC2)C, Annotation [C15H17N3-3H]+, Rule of HR True" 237.04855 688489.0 "Theoretical m/z 237.048644, Mass diff 0 (0 ppm), Formula C14H9N2S" SCANNUMBER: 3428 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H4N4OCl2F6S INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N INCHI: SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fipronil RETENTION_TIME: 6.367518 PRECURSOR_MZ: 436.9474 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 44 85.96982 4313.0 "Theoretical m/z 85.969512, Mass diff 0 (3.58 ppm), SMILES O=SC=CN, Annotation [C2H5NOS-5H]+, Rule of HR True" 113.00444 3712.0 113.98832 5133.0 139.99144 7362.0 "Theoretical m/z 139.991306, Mass diff 0 (0.96 ppm), SMILES N#CC1=NNC=C1S=O, Annotation [C4H3N3OS-H]+, Rule of HR True" 212.94781 4882.0 "Theoretical m/z 212.948017, Mass diff 0 (0.97 ppm), SMILES FC(F)(F)C=1C=C(Cl)C=C(Cl)C1, Annotation [C7H3Cl2F3-H]+, Rule of HR True" 221.00912 225249.0 "Theoretical m/z 221.008783, Mass diff 0 (1.53 ppm), SMILES FC(F)(F)C1=CC=C(NCN)C(Cl)=C1, Annotation [C8H8ClF3N2-3H]+, Rule of HR True" 227.95949 26131.0 "Theoretical m/z 227.958912, Mass diff 0.001 (2.54 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N-H]+, Rule of HR True" 228.96689 57334.0 "Theoretical m/z 228.966737, Mass diff 0 (0.67 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N]+, Rule of HR False" 229.97443 5477.0 "Theoretical m/z 229.974562, Mass diff 0 (0.57 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(N)C(Cl)=C1, Annotation [C7H4Cl2F3N+H]+, Rule of HR True" 238.95135 20431.0 "Theoretical m/z 238.951092, Mass diff 0 (1.08 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-4H]+, Rule of HR False" 239.95872 31698.0 "Theoretical m/z 239.958917, Mass diff 0 (0.82 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NC)C(Cl)=C1, Annotation [C8H6Cl2F3N-3H]+, Rule of HR True" 240.95441 5173.0 "Theoretical m/z 240.954172, Mass diff 0 (0.99 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NN)C(Cl)=C1, Annotation [C7H5Cl2F3N2-3H]+, Rule of HR True" 246.00426 38514.0 "Theoretical m/z 246.004032, Mass diff 0 (0.93 ppm), SMILES N#CC=NNC1=CC=C(C=C1Cl)C(F)(F)F, Annotation [C9H5ClF3N3-H]+, Rule of HR True" 246.98785 4361.0 "Theoretical m/z 246.9886, Mass diff 0 (0 ppm), Formula C9H3ClF3N2O" 249.00337 20177.0 "Theoretical m/z 249.00425, Mass diff 0 (0 ppm), Formula C9H5ClF3N2O" 252.98164 49955.0 "Theoretical m/z 252.981406, Mass diff -0.001 (0 ppm), Formula C8H5ClF3N2S" 253.96179 34002.0 "Theoretical m/z 253.961987, Mass diff 0 (0.77 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-4H]+, Rule of HR False" 254.96948 369569.0 "Theoretical m/z 254.969812, Mass diff 0 (1.3 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-3H]+, Rule of HR True" 255.97771 5120.0 "Theoretical m/z 255.977637, Mass diff 0 (0.29 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(NCN)C(Cl)=C1, Annotation [C8H7Cl2F3N2-2H]+, Rule of HR False" 256.92007 8581.0 "Theoretical m/z 256.920636, Mass diff 0 (0 ppm), Formula C8H2Cl2F3S" 257.96988 6310.0 "Theoretical m/z 257.970427, Mass diff 0 (0 ppm), Formula C9H3ClF2N3S" 258.00436 15884.0 "Theoretical m/z 258.004022, Mass diff 0 (1.31 ppm), SMILES N#CC=NN(C1=CC=C(C=C1Cl)C(F)(F)F)C, Annotation [C10H7ClF3N3-3H]+, Rule of HR True" 262.96518 141114.0 "Theoretical m/z 262.965756, Mass diff 0 (0 ppm), Formula C9H3ClF3N2S" 263.94986 4319.0 "Theoretical m/z 263.949772, Mass diff -0.001 (0 ppm), Formula C9H2ClF3NOS" 264.95398 10810.0 "Theoretical m/z 264.954162, Mass diff 0 (0.69 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-5H]+, Rule of HR True" 265.00839 13074.0 "Theoretical m/z 265.008809, Mass diff 0 (0 ppm), Formula C11H3F6O" 266.97012 5374.0 "Theoretical m/z 266.969812, Mass diff 0 (1.15 ppm), SMILES FC(F)(F)C1=CC(Cl)=C(C(Cl)=C1)N(N)C=C, Annotation [C9H7Cl2F3N2-3H]+, Rule of HR True" 270.00439 13928.0 "Theoretical m/z 270.004047, Mass diff 0 (1.27 ppm), SMILES N#CC1=NN(C=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H5ClF3N3-H]+, Rule of HR True" 270.92358 71148.0 "Theoretical m/z 270.924653, Mass diff 0.001 (0 ppm), Formula H2Cl2F5N4OS" 277.9621 52537.0 280.97632 110429.0 "Theoretical m/z 280.976321, Mass diff -0.001 (0 ppm), Formula C9H5ClF3N2OS" 281.98138 13157.0 "Theoretical m/z 281.980726, Mass diff 0.001 (2.32 ppm), SMILES N#CC=NNC1=C(Cl)C=C(C=C1Cl)C(F)(F)F, Annotation [C9H4Cl2F3N3+H]+, Rule of HR True" 284.00772 9139.0 285.01489 32296.0 "Theoretical m/z 285.014942, Mass diff 0 (0.18 ppm), SMILES N#CC1=NN(C(N)=C1)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4-H]+, Rule of HR True" 287.96118 3855.0 "Theoretical m/z 287.962148, Mass diff 0 (0 ppm), Formula C7H3ClF4N3OS" 289.97687 181252.0 "Theoretical m/z 289.977798, Mass diff 0 (0 ppm), Formula C7H5ClF4N3OS" 305.97165 38958.0 "Theoretical m/z 305.97157, Mass diff -0.001 (0 ppm), Formula C10H4ClF3N3OS" 314.97189 30271.0 "Theoretical m/z 314.971904, Mass diff -0.001 (0 ppm), Formula C11H3ClF3N4S" 315.97946 17897.0 319.98468 18911.0 332.98279 23894.0 "Theoretical m/z 332.981922, Mass diff 0.001 (2.61 ppm), SMILES N#CC1=NN(C(N)=C1S=O)C2=CC=C(C=C2Cl)C(F)(F)F, Annotation [C11H6ClF3N4OS-H]+, Rule of HR True" 341.94772 7327.0 "Theoretical m/z 341.947712, Mass diff 0 (0.02 ppm), SMILES O=SC=1C=NN(C1N)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C10H6Cl2F3N3OS-H]+, Rule of HR True" 350.94775 6206.0 "Theoretical m/z 350.948047, Mass diff 0 (0.85 ppm), SMILES N#CC1=NN(C(N)=C1S)C2=C(Cl)C=C(C=C2Cl)C(F)(F)F, Annotation [C11H5Cl2F3N4S-H]+, Rule of HR True" 367.95102 6446.0 SCANNUMBER: 3663 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H13N3O2F4S INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N INCHI: SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Flufenacet RETENTION_TIME: 6.476889 PRECURSOR_MZ: 364.0744 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 124.05603 201655.0 "Theoretical m/z 124.056252, Mass diff 0 (0 ppm), Formula C7H7FN" 152.0509 5487354.0 "Theoretical m/z 152.050617, Mass diff 0 (1.86 ppm), SMILES O=C(NC1=CC=C(F)C=C1)C, Annotation [C8H8FNO-H]+, Rule of HR True" 152.08713 528888.0 "Theoretical m/z 152.087009, Mass diff 0 (0.8 ppm), SMILES FC1=CC=C(C=C1)NC(C)C, Annotation [C9H12FN-H]+, Rule of HR True" 194.09782 19271964.0 "Theoretical m/z 194.097568, Mass diff 0 (1.3 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)C, Annotation [C11H14FNO-H]+, Rule of HR True" 364.07422 2107439.0 "Theoretical m/z 364.073744, Mass diff 0 (1.31 ppm), SMILES O=C(N(C1=CC=C(F)C=C1)C(C)C)COC2=NN=C(S2)C(F)(F)F, Annotation [C14H13F4N3O2S+H]+, Rule of HR True" SCANNUMBER: 7986 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H21N2O2ClS INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N INCHI: SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Hexythiazox RETENTION_TIME: 7.46046 PRECURSOR_MZ: 353.1096 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 115.0543 1419536.0 "Theoretical m/z 115.054229, Mass diff 0 (0.62 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" 116.06212 1728574.0 "Theoretical m/z 116.062054, Mass diff 0 (0.57 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" 117.05739 141175.0 "Theoretical m/z 117.057849, Mass diff 0 (0 ppm), Formula C8H7N" 125.01533 77703.0 "Theoretical m/z 125.015255, Mass diff 0 (0.6 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 132.08089 464129.0 "Theoretical m/z 132.081324, Mass diff 0 (0 ppm), Formula C9H10N" 133.06488 142255.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 133.08878 1059309.0 "Theoretical m/z 133.089149, Mass diff 0 (0 ppm), Formula C9H11N" 140.04968 116606.0 "Theoretical m/z 140.050024, Mass diff 0 (0 ppm), Formula C10H6N" 141.05769 118308.0 "Theoretical m/z 141.057849, Mass diff 0 (0 ppm), Formula C10H7N" 143.06068 285902.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" 151.03107 3098662.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" 153.03435 252766.0 "Theoretical m/z 153.03404, Mass diff -0.001 (0 ppm), Formula C11H5O" 159.06828 444319.0 "Theoretical m/z 159.068414, Mass diff 0 (0 ppm), Formula C10H9NO" 168.05769 6763262.0 "Theoretical m/z 168.057453, Mass diff 0 (1.41 ppm), SMILES ClC1=CC=C(C=C1)CC(N)C, Annotation [C9H12ClN-H]+, Rule of HR True" 176.02615 779438.0 "Theoretical m/z 176.026158, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)CC(NC)C, Annotation [C10H14ClN-7H]+, Rule of HR True" 194.03688 1165217.0 "Theoretical m/z 194.036722, Mass diff 0 (0.82 ppm), SMILES O=CNC(C)CC1=CC=C(Cl)C=C1, Annotation [C10H12ClNO-3H]+, Rule of HR True" 210.01369 101590.0 "Theoretical m/z 210.013869, Mass diff 0 (0.85 ppm), SMILES ClC1=CC=C(C=C1)C(S)C(NC)C, Annotation [C10H14ClNS-5H]+, Rule of HR True" 228.02509 203533.0 "Theoretical m/z 228.024443, Mass diff 0.001 (2.84 ppm), SMILES O=C1SC(C2=CC=C(Cl)C=C2)C(N1)C, Annotation [C10H10ClNOS+H]+, Rule of HR True" SCANNUMBER: 6090 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C16H14N2O2S INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N INCHI: SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Mefenacet RETENTION_TIME: 7.143147 PRECURSOR_MZ: 299.0857 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 91.05441 4904942.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.07003 396728.0 "Theoretical m/z 93.070425, Mass diff 0 (0 ppm), Formula C7H9" 95.04928 309109.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 103.05439 240325.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 105.05748 315163.0 "Theoretical m/z 105.057303, Mass diff 0 (1.69 ppm), SMILES C=1C=CC(=CC1)NC, Annotation [C7H9N-2H]+, Rule of HR False" 118.06553 748880.0 "Theoretical m/z 118.065674, Mass diff 0 (0 ppm), Formula C8H8N" 120.081 20302168.0 "Theoretical m/z 120.081324, Mass diff 0 (0 ppm), Formula C8H10N" 136.02161 2145909.0 "Theoretical m/z 136.021543, Mass diff 0 (0.49 ppm), SMILES N1=CSC=2C=CC=CC12, Annotation [C7H5NS+H]+, Rule of HR True" 148.0759 2833957.0 "Theoretical m/z 148.075687, Mass diff 0 (1.44 ppm), SMILES O=C(N(C=1C=CC=CC1)C)C, Annotation [C9H11NO-H]+, Rule of HR True" 152.01669 272045.0 "Theoretical m/z 152.016462, Mass diff 0 (1.5 ppm), SMILES OC1=NC=2C=CC=CC2S1, Annotation [C7H5NOS+H]+, Rule of HR True" SCANNUMBER: 1880 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H13NO7S INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N INCHI: SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Mesotrione RETENTION_TIME: 4.438974 PRECURSOR_MZ: 340.0492 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 92.0498 20384.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" 94.02896 22521.0 "Theoretical m/z 94.029289, Mass diff 0 (0 ppm), Formula C5H4NO" 95.01298 42541.0 "Theoretical m/z 95.012755, Mass diff 0 (2.36 ppm), SMILES O=CCC(=O)CC, Annotation [C5H8O2-5H]+, Rule of HR True" 104.01339 1414098.0 "Theoretical m/z 104.013639, Mass diff 0 (0 ppm), Formula C6H2NO" 107.0131 68271.0 "Theoretical m/z 107.013304, Mass diff 0 (0 ppm), Formula C6H3O2" 108.02079 22960.0 "Theoretical m/z 108.020578, Mass diff 0 (1.96 ppm), SMILES O=CCC(=O)CCC, Annotation [C6H10O2-6H]+, Rule of HR False" 111.04435 27776.0 "Theoretical m/z 111.044056, Mass diff 0 (2.65 ppm), SMILES O=C1CC(=O)CCC1, Annotation [C6H8O2-H]+, Rule of HR True" 119.01284 29585.0 "Theoretical m/z 119.013304, Mass diff 0 (0 ppm), Formula C7H3O2" 122.02398 38301.0 "Theoretical m/z 122.023655, Mass diff 0 (2.67 ppm), SMILES O=N(=O)C=1C=CC=CC1, Annotation [C6H5NO2-H]+, Rule of HR True" 136.03949 15704.0 "Theoretical m/z 136.039853, Mass diff 0 (0 ppm), Formula C7H6NO2" 154.97983 175640.0 "Theoretical m/z 154.98029, Mass diff 0 (0 ppm), Formula C6H3O3S" 166.0137 179306.0 "Theoretical m/z 166.014033, Mass diff 0 (0 ppm), Formula C7H4NO4" 170.00336 47194.0 "Theoretical m/z 170.003074, Mass diff -0.001 (0 ppm), Formula C13N" 182.0032 34021.0 "Theoretical m/z 182.003211, Mass diff 0 (0.06 ppm), SMILES O=CC1=CC=C(C=C1)S(=O)(=O)C, Annotation [C8H8O3S-2H]+, Rule of HR False" 214.06305 78325.0 "Theoretical m/z 214.062445, Mass diff 0.001 (2.83 ppm), SMILES O=C(C=1C=CC=CC1)C2C(=O)CCCC2=O, Annotation [C13H12O3-2H]+, Rule of HR False" 216.00862 81842.0 "Theoretical m/z 216.008553, Mass diff -0.001 (0 ppm), Formula C14H2NO2" 227.99644 875193.0 "Theoretical m/z 227.996128, Mass diff 0 (1.37 ppm), SMILES O=CC1=CC=C(C=C1N(=O)=O)S(=O)(=O)C, Annotation [C8H7NO5S-H]+, Rule of HR True" 260.02258 25724.0 "Theoretical m/z 260.022883, Mass diff 0 (0 ppm), Formula C9H10NO6S" 275.03772 37760.0 "Theoretical m/z 275.037805, Mass diff 0 (0 ppm), Formula C14H11O4S" 293.04776 19676.0 "Theoretical m/z 293.047809, Mass diff 0 (0.17 ppm), SMILES O=C(C1=CC=C(C=C1)S(=O)(=O)C)C2C(=O)CCCC2=O, Annotation [C14H14O5S-H]+, Rule of HR True" 294.05606 18376.0 SCANNUMBER: 2365 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H21N5OS INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N INCHI: SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Methoprotryne RETENTION_TIME: 4.953537 PRECURSOR_MZ: 272.1545 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 91.03273 1224280.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 103.03277 469421.0 "Theoretical m/z 103.032446, Mass diff 0 (3.15 ppm), SMILES N=CN=CSC, Annotation [C3H6N2S+H]+, Rule of HR True" 108.05575 1098439.0 "Theoretical m/z 108.055625, Mass diff 0 (1.16 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-5H]+, Rule of HR True" 116.0279 2387399.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" 125.0825 7238442.0 "Theoretical m/z 125.082177, Mass diff 0 (2.58 ppm), SMILES N=CNC(=NC(C)C)N, Annotation [C5H12N4-3H]+, Rule of HR True" 150.07768 1073510.0 "Theoretical m/z 150.077417, Mass diff 0 (1.75 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-3H]+, Rule of HR True" 152.09319 544524.0 "Theoretical m/z 152.093067, Mass diff 0 (0.81 ppm), SMILES N=C1N=CNC(=NC(C)C)N1, Annotation [C6H11N5-H]+, Rule of HR True" 156.03424 386143.0 "Theoretical m/z 156.033847, Mass diff 0 (2.52 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S-H]+, Rule of HR True" 156.05936 523005.0 "Theoretical m/z 156.058999, Mass diff 0 (2.31 ppm), SMILES N=C(SC)NC=NC(C)C, Annotation [C6H13N3S-3H]+, Rule of HR True" 158.04967 579874.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" 170.04977 30639952.0 "Theoretical m/z 170.049488, Mass diff 0 (1.66 ppm), SMILES N=C1NC(N=C(SC)N1)=NC, Annotation [C5H9N5S-H]+, Rule of HR True" 198.08067 12326767.0 "Theoretical m/z 198.080783, Mass diff 0 (0.57 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S-H]+, Rule of HR True" 212.09639 2176296.0 "Theoretical m/z 212.096439, Mass diff 0 (0.23 ppm), SMILES N=1C(=NC)NC(=NC(C)C)NC1SC, Annotation [C8H15N5S-H]+, Rule of HR True" 230.10741 452827.0 "Theoretical m/z 230.107008, Mass diff 0 (1.75 ppm), SMILES N=C1NC(N=C(SC)N1)=NCCCOC, Annotation [C8H15N5OS+H]+, Rule of HR True" 240.1284 1276547.0 "Theoretical m/z 240.127735, Mass diff 0.001 (2.77 ppm), SMILES N=1C(=NCCC)NC(=NC(C)C)NC1SC, Annotation [C10H19N5S-H]+, Rule of HR True" SCANNUMBER: 1932 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C8H14N4OS INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N INCHI: SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Metribuzin RETENTION_TIME: 4.458099 PRECURSOR_MZ: 215.0965 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 62 85.08886 22454.0 "Theoretical m/z 85.088601, Mass diff 0 (3.05 ppm), SMILES N=CC(C)(C)C, Annotation [C5H11N]+, Rule of HR False" 87.00137 169483.0 "Theoretical m/z 87.001146, Mass diff 0 (2.58 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-3H]+, Rule of HR True" 88.00926 84542.0 89.01718 426359.0 "Theoretical m/z 89.016796, Mass diff 0 (4.32 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S-H]+, Rule of HR True" 95.06072 92527.0 "Theoretical m/z 95.060923, Mass diff 0 (0 ppm), Formula C5H7N2" 96.04461 50118.0 "Theoretical m/z 96.044389, Mass diff 0 (2.3 ppm), SMILES O=CC(=N)C(C)C, Annotation [C5H9NO-3H]+, Rule of HR True" 97.06514 96987.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O=CCC(C)(C)C, Annotation [C6H12O-3H]+, Rule of HR True" 98.05901 20223.0 99.09205 39234.0 "Theoretical m/z 99.091671, Mass diff 0 (3.83 ppm), SMILES N(N)=CC(C)(C)C, Annotation [C5H12N2-H]+, Rule of HR True" 104.02791 100681.0 "Theoretical m/z 104.027691, Mass diff 0 (2.11 ppm), SMILES N=C(SC)NN, Annotation [C2H7N3S-H]+, Rule of HR True" 108.06841 101836.0 109.07641 56085.0 "Theoretical m/z 109.076021, Mass diff 0 (3.57 ppm), SMILES N(N=CC(C)(C)C)=C, Annotation [C6H12N2-3H]+, Rule of HR True" 110.06014 53533.0 "Theoretical m/z 110.060037, Mass diff 0 (0.94 ppm), SMILES O=CC(=N)C(C)(C)C, Annotation [C6H11NO-3H]+, Rule of HR True" 110.08431 26239.0 114.03733 55997.0 "Theoretical m/z 114.037745, Mass diff 0 (0 ppm), Formula C5H8NS" 114.99636 118244.0 "Theoretical m/z 114.996057, Mass diff 0 (2.64 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-3H]+, Rule of HR True" 115.0202 36933.0 116.01549 91102.0 117.01186 22228.0 "Theoretical m/z 117.011707, Mass diff 0 (1.31 ppm), SMILES O=CNC(=N)SC, Annotation [C3H6N2OS-H]+, Rule of HR True" 123.05569 75674.0 "Theoretical m/z 123.055282, Mass diff 0 (3.32 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-5H]+, Rule of HR True" 123.07951 19671.0 124.06344 40346.0 124.08718 18832.0 "Theoretical m/z 124.087472, Mass diff 0 (0 ppm), Formula C6H10N3" 125.07124 54613.0 "Theoretical m/z 125.070932, Mass diff 0 (2.46 ppm), SMILES O=C(N)C(=N)C(C)(C)C, Annotation [C6H12N2O-3H]+, Rule of HR True" 125.0825 115086.0 "Theoretical m/z 125.082721, Mass diff 0 (0 ppm), Formula C5H9N4" 126.10277 28501.0 "Theoretical m/z 126.103122, Mass diff 0 (0 ppm), Formula C6H12N3" 129.03598 19818.0 130.03105 252134.0 131.0276 22354.0 131.03888 1631897.0 "Theoretical m/z 131.038593, Mass diff 0 (2.19 ppm), SMILES N(N=C(SC)NN)=C, Annotation [C3H8N4S-H]+, Rule of HR True" 139.03265 27241.0 "Theoretical m/z 139.032439, Mass diff 0 (1.52 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-5H]+, Rule of HR True" 139.09824 52072.0 "Theoretical m/z 139.097818, Mass diff 0 (3.04 ppm), SMILES N(N=CC(C)(C)C)=CNN, Annotation [C6H14N4-3H]+, Rule of HR True" 140.04034 101100.0 141.03566 33429.0 141.04825 19469.0 "Theoretical m/z 141.048089, Mass diff 0 (1.14 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-3H]+, Rule of HR True" 143.06389 91872.0 "Theoretical m/z 143.063739, Mass diff 0 (1.05 ppm), SMILES SC=NN=CC(C)(C)C, Annotation [C6H12N2S-H]+, Rule of HR True" 144.03552 36694.0 145.05458 227341.0 "Theoretical m/z 145.054792, Mass diff 0 (0 ppm), Formula C4H9N4S" 147.91982 56049.0 147.93188 52360.0 147.93575 42677.0 147.94106 55028.0 153.07755 94895.0 "Theoretical m/z 153.077091, Mass diff 0 (3 ppm), SMILES O=C1C(=NN=CN1N)C(C)C, Annotation [C6H10N4O-H]+, Rule of HR True" 154.04378 27710.0 "Theoretical m/z 154.043893, Mass diff 0 (0 ppm), Formula C6H8N3S" 155.05132 25496.0 155.06427 49916.0 "Theoretical m/z 155.063745, Mass diff 0.001 (3.39 ppm), SMILES N(N=CC(C)(C)C)=CSC, Annotation [C7H14N2S-3H]+, Rule of HR True" 156.05936 708006.0 "Theoretical m/z 156.059543, Mass diff 0 (0 ppm), Formula C6H10N3S" 157.04344 120558.0 "Theoretical m/z 157.043559, Mass diff 0 (0 ppm), Formula C6H9N2OS" 157.05453 30768.0 "Theoretical m/z 157.054792, Mass diff 0 (0 ppm), Formula C5H9N4S" 168.02261 18988.0 "Theoretical m/z 168.023158, Mass diff 0 (0 ppm), Formula C6H6N3OS" 170.07477 29338.0 "Theoretical m/z 170.07464, Mass diff 0 (0.77 ppm), SMILES N(N=C(SC)N)=CC(C)(C)C, Annotation [C7H15N3S-3H]+, Rule of HR True" 171.05882 968992.0 "Theoretical m/z 171.058658, Mass diff 0 (0.95 ppm), SMILES O=CC(=NN=CS)C(C)(C)C, Annotation [C7H12N2OS-H]+, Rule of HR True" 171.07022 30976.0 "Theoretical m/z 171.069894, Mass diff 0 (1.9 ppm), SMILES SC(=NN=CC(C)(C)C)NN, Annotation [C6H14N4S-3H]+, Rule of HR True" 171.08282 34546.0 172.07808 172693.0 173.50877 74710.0 182.03879 33707.0 "Theoretical m/z 182.038263, Mass diff 0.001 (2.9 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-3H]+, Rule of HR True" 183.04619 29308.0 184.05394 333698.0 "Theoretical m/z 184.053913, Mass diff 0 (0.15 ppm), SMILES O=C1NC(S)=NN=C1C(C)(C)C, Annotation [C7H11N3OS-H]+, Rule of HR True" 186.08231 47791.0 187.10153 1851092.0 "Theoretical m/z 187.101184, Mass diff 0 (1.85 ppm), SMILES N(N=C(SC)NN)=CC(C)(C)C, Annotation [C7H16N4S-H]+, Rule of HR True" 215.09644 112225.0 "Theoretical m/z 215.096113, Mass diff 0 (1.52 ppm), SMILES O=C1C(=NN=C(SC)N1N)C(C)(C)C, Annotation [C8H14N4OS+H]+, Rule of HR True" SCANNUMBER: 2407 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5S INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N INCHI: SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Prometryne RETENTION_TIME: 4.990861 PRECURSOR_MZ: 242.1439 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 96.05572 6069758.0 "Theoretical m/z 96.056172, Mass diff 0 (0 ppm), Formula C4H6N3" 102.03746 367626.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" 110.04619 4165152.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 110.0716 444450.0 "Theoretical m/z 110.071275, Mass diff 0 (2.95 ppm), SMILES N=CNC=NC(C)C, Annotation [C5H11N3-3H]+, Rule of HR True" 113.0825 1093208.0 "Theoretical m/z 113.082721, Mass diff 0 (0 ppm), Formula C4H9N4" 116.0279 11189147.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CNC(=N)SC, Annotation [C3H7N3S-H]+, Rule of HR True" 138.07761 4951850.0 "Theoretical m/z 138.077422, Mass diff 0 (1.36 ppm), SMILES N=C(N)NC(=NC(C)C)N, Annotation [C5H13N5-5H]+, Rule of HR True" 144.05917 3781341.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(S)NC=NC(C)C, Annotation [C5H11N3S-H]+, Rule of HR True" 158.04646 408855.0 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" 158.04967 34215304.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" 173.50693 425480.0 186.08095 16656961.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(S)NC(=NC(C)C)N1, Annotation [C6H11N5S+H]+, Rule of HR True" 200.09659 2036050.0 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(SC)NC(=NC(C)C)N1, Annotation [C7H13N5S+H]+, Rule of HR True" SCANNUMBER: 8415 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C19H25N2OClS INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N INCHI: SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Pyridaben RETENTION_TIME: 7.556859 PRECURSOR_MZ: 365.1459 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 147.11726 1746679.0 "Theoretical m/z 147.116825, Mass diff 0 (2.96 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" 309.0834 39061400.0 "Theoretical m/z 309.082289, Mass diff 0.001 (3.6 ppm), SMILES O=C1NN=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C1Cl, Annotation [C15H17ClN2OS+H]+, Rule of HR True" 365.14478 6893662.0 "Theoretical m/z 365.14488, Mass diff 0 (0.27 ppm), SMILES O=C1C(Cl)=C(SCC2=CC=C(C=C2)C(C)(C)C)C=NN1C(C)(C)C, Annotation [C19H25ClN2OS+H]+, Rule of HR True" SCANNUMBER: 1608 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C8H15N5S INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N INCHI: SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Simetryn RETENTION_TIME: 3.75983 PRECURSOR_MZ: 214.1124 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 91.03273 299056.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 96.05597 10435853.0 "Theoretical m/z 96.05562, Mass diff 0 (3.65 ppm), SMILES N=CNC=NCC, Annotation [C4H9N3-3H]+, Rule of HR True" 102.03746 159989.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" 113.0825 349517.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N=CNC(=NCC)N, Annotation [C4H10N4-H]+, Rule of HR True" 116.0279 6039216.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=C(N=CSC)N, Annotation [C3H7N3S-H]+, Rule of HR True" 124.08718 4340512.0 "Theoretical m/z 124.086923, Mass diff 0 (2.07 ppm), SMILES N(=CNC=NCC)CC, Annotation [C6H13N3-3H]+, Rule of HR True" 138.07761 424357.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N=C1N=CNC(=NCC)N1, Annotation [C5H9N5-H]+, Rule of HR True" 144.05917 2698291.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N=C(SC)NC=NCC, Annotation [C5H11N3S-H]+, Rule of HR True" 158.04967 123923.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N)N1, Annotation [C4H7N5S+H]+, Rule of HR True" 166.10905 576911.0 "Theoretical m/z 166.108722, Mass diff 0 (1.97 ppm), SMILES N1=CNC(=NCC)NC1=NCC, Annotation [C7H13N5-H]+, Rule of HR True" 186.08095 411980.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=C1N=C(SC)NC(=NCC)N1, Annotation [C6H11N5S+H]+, Rule of HR True" 214.11266 506708.0 "Theoretical m/z 214.112089, Mass diff 0.001 (2.67 ppm), SMILES N=1C(=NCC)NC(=NCC)NC1SC, Annotation [C8H15N5S+H]+, Rule of HR True" SCANNUMBER: 2110 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H10N4O3Cl2F2S INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N INCHI: SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Sulfentrazone RETENTION_TIME: 4.825635 PRECURSOR_MZ: 386.99 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 48 92.03084 36986.0 "Theoretical m/z 92.030633, Mass diff 0 (2.25 ppm), SMILES FC(F)NCC, Annotation [C3H7F2N-3H]+, Rule of HR True" 109.9793 24541.0 "Theoretical m/z 109.979752, Mass diff 0 (0 ppm), Formula C5HClN" 111.99506 13105.0 "Theoretical m/z 111.995402, Mass diff 0 (0 ppm), Formula C5H3ClN" 127.99009 18850.0 "Theoretical m/z 127.990316, Mass diff 0 (0 ppm), Formula C5H3ClNO" 136.99023 73690.0 "Theoretical m/z 136.990651, Mass diff 0 (0 ppm), Formula C6H2ClN2" 139.00583 127950.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" 145.95616 142592.0 "Theoretical m/z 145.956429, Mass diff 0 (0 ppm), Formula C5H2Cl2N" 146.00066 61013.0 "Theoretical m/z 146.000881, Mass diff 0 (0 ppm), Formula C5H5ClNO2" 146.96414 17631.0 "Theoretical m/z 146.964055, Mass diff -0.001 (0 ppm), Formula H2Cl2FN4" 149.04001 58665.0 "Theoretical m/z 149.039521, Mass diff 0 (3.28 ppm), SMILES O=C1NN=C(N1C(F)F)C, Annotation [C4H5F2N3O]+, Rule of HR False" 155.00107 516575.0 "Theoretical m/z 155.001671, Mass diff 0 (0 ppm), Formula CHF2N4O3" 157.95639 179021.0 "Theoretical m/z 157.95588, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(N)C(Cl)=C1, Annotation [C6H5Cl2N-3H]+, Rule of HR True" 163.96677 638082.0 "Theoretical m/z 163.96745, Mass diff 0 (0 ppm), Formula HClF2N3O3" 172.96719 294246.0 "Theoretical m/z 172.966775, Mass diff 0 (2.4 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-3H]+, Rule of HR True" 173.50693 15383.0 173.95125 25670.0 "Theoretical m/z 173.951344, Mass diff 0 (0 ppm), Formula C6H2Cl2NO" 173.97466 222766.0 "Theoretical m/z 173.9746, Mass diff 0 (0.34 ppm), SMILES ClC=1C=C(Cl)C(N)=CC1N, Annotation [C6H6Cl2N2-2H]+, Rule of HR False" 175.96661 26415.0 "Theoretical m/z 175.966994, Mass diff 0 (0 ppm), Formula C6H4Cl2NO" 178.01723 464585.0 "Theoretical m/z 178.0172, Mass diff -0.001 (0 ppm), Formula C8H5ClN3" 180.03255 13838.0 "Theoretical m/z 180.03285, Mass diff 0 (0 ppm), Formula C8H7ClN3" 182.01176 108423.0 "Theoretical m/z 182.012114, Mass diff 0 (0 ppm), Formula C7H5ClN3O" 186.98276 774653.0 "Theoretical m/z 186.983434, Mass diff 0 (0 ppm), Formula C2H2ClF2N4O2" 190.97755 43534.0 "Theoretical m/z 190.977893, Mass diff 0 (0 ppm), Formula C6H5Cl2N2O" 198.94617 336099.0 "Theoretical m/z 198.946044, Mass diff 0 (0.63 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-5H]+, Rule of HR True" 200.96233 30494.0 "Theoretical m/z 200.961694, Mass diff 0.001 (3.16 ppm), SMILES O=CNC1=CC(N)=C(Cl)C=C1Cl, Annotation [C7H6Cl2N2O-3H]+, Rule of HR True" 212.00275 22753.0 "Theoretical m/z 212.00338, Mass diff 0 (0 ppm), Formula C10H8Cl2N" 213.9933 128858.0 "Theoretical m/z 213.993326, Mass diff 0 (0.12 ppm), SMILES ClC=1C=C(Cl)C(=CC1N)NN=CC, Annotation [C8H9Cl2N3-3H]+, Rule of HR True" 218.9523 26640.0 "Theoretical m/z 218.952821, Mass diff 0 (0 ppm), Formula C7H2Cl2FN2O" 221.02235 12118.0 "Theoretical m/z 221.023013, Mass diff 0 (0 ppm), Formula C9H6ClN4O" 222.03113 12834.0 "Theoretical m/z 222.031494, Mass diff 0 (0 ppm), Formula C9H5FN3O3" 223.03876 132014.0 "Theoretical m/z 223.039806, Mass diff 0 (0 ppm), Formula C6H9ClFN4O2" 226.96516 14865.0 "Theoretical m/z 226.965973, Mass diff 0 (0 ppm), Formula C8HClFN2O3" 232.00861 308335.0 "Theoretical m/z 232.008921, Mass diff 0 (0 ppm), Formula C8H5ClF2N3O" 245.96388 122236.0 "Theoretical m/z 245.964863, Mass diff 0 (0 ppm), Formula C5H4Cl2F2N3O2" 246.97118 31675.0 "Theoretical m/z 246.972201, Mass diff 0 (0 ppm), Formula C8H2ClF2N2O3" 256.99966 41655.0 "Theoretical m/z 256.999134, Mass diff 0.001 (2.05 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O-H]+, Rule of HR True" 258.00772 138182.0 "Theoretical m/z 258.006959, Mass diff 0.001 (2.95 ppm), SMILES O=C1NC(=NN1C2=CC(N)=C(Cl)C=C2Cl)C, Annotation [C9H8Cl2N4O]+, Rule of HR False" 271.01935 68960.0 "Theoretical m/z 271.019281, Mass diff 0 (0.26 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-3H]+, Rule of HR True" 272.02798 110904.0 273.035 1123625.0 "Theoretical m/z 273.034931, Mass diff 0 (0.25 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC=C(Cl)C(N)=C2, Annotation [C10H9ClF2N4O-H]+, Rule of HR True" 274.04276 16257.0 279.98544 298347.0 "Theoretical m/z 279.98506, Mass diff 0 (1.36 ppm), SMILES O=C1N(N=CN1C(F)F)C2=CC=C(Cl)C=C2Cl, Annotation [C9H5Cl2F2N3O+H]+, Rule of HR True" 286.99054 64325.0 "Theoretical m/z 286.989709, Mass diff 0.001 (2.89 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-3H]+, Rule of HR True" 287.99789 19349.0 "Theoretical m/z 287.997534, Mass diff 0 (1.24 ppm), SMILES O=C1N(N=C(N1CF)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H9Cl2FN4O-2H]+, Rule of HR False" 289.03033 15241.0 "Theoretical m/z 289.030385, Mass diff 0 (0 ppm), Formula C10H8ClF2N4O2" 306.99692 72556.0 "Theoretical m/z 306.99596, Mass diff 0.001 (3.13 ppm), SMILES O=C1N(N=C(N1C(F)F)C)C2=CC(N)=C(Cl)C=C2Cl, Annotation [C10H8Cl2F2N4O-H]+, Rule of HR True" 308.00412 68794.0 336.99271 19232.0 "Theoretical m/z 336.992353, Mass diff 0 (1.06 ppm), SMILES O=C1NC(=NN1C2=CC(NS(=O)(=O)C)=C(Cl)C=C2Cl)C, Annotation [C10H10Cl2N4O3S+H]+, Rule of HR True" SCANNUMBER: 2407 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H19N5S INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N INCHI: SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Terbutryn RETENTION_TIME: 4.990861 PRECURSOR_MZ: 242.1439 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 85.05116 4457818.0 "Theoretical m/z 85.051421, Mass diff 0 (0 ppm), Formula C2H5N4" 91.03273 8009682.0 "Theoretical m/z 91.032446, Mass diff 0 (3.12 ppm), SMILES N=C(SC)N, Annotation [C2H6N2S+H]+, Rule of HR True" 96.05572 6069758.0 "Theoretical m/z 96.05562, Mass diff 0 (1.05 ppm), SMILES N(C=NCC)=CN, Annotation [C4H9N3-3H]+, Rule of HR True" 102.03746 367626.0 "Theoretical m/z 102.037745, Mass diff 0 (0 ppm), Formula C4H8NS" 110.04619 4165152.0 "Theoretical m/z 110.04667, Mass diff 0 (0 ppm), Formula C3H4N5" 110.0716 444450.0 "Theoretical m/z 110.071822, Mass diff 0 (0 ppm), Formula C5H8N3" 113.0825 1093208.0 "Theoretical m/z 113.082172, Mass diff 0 (2.9 ppm), SMILES N(C=NCC)=C(N)N, Annotation [C4H10N4-H]+, Rule of HR True" 116.0279 11189147.0 "Theoretical m/z 116.027691, Mass diff 0 (1.81 ppm), SMILES N=CN=C(SC)N, Annotation [C3H7N3S-H]+, Rule of HR True" 138.07761 4951850.0 "Theoretical m/z 138.077427, Mass diff 0 (1.33 ppm), SMILES N1=CNC(=NC1=NCC)N, Annotation [C5H9N5-H]+, Rule of HR True" 144.05917 3781341.0 "Theoretical m/z 144.058994, Mass diff 0 (1.22 ppm), SMILES N(C=NCC)=C(SC)N, Annotation [C5H11N3S-H]+, Rule of HR True" 158.04646 408855.0 "Theoretical m/z 158.04667, Mass diff 0 (0 ppm), Formula C7H4N5" 158.04967 34215304.0 "Theoretical m/z 158.049498, Mass diff 0 (1.09 ppm), SMILES N=C1N=C(SC)NC(=N1)N, Annotation [C4H7N5S+H]+, Rule of HR True" 173.50693 425480.0 186.08095 16656961.0 "Theoretical m/z 186.080793, Mass diff 0 (0.84 ppm), SMILES N=1C(N=C(N)NC1SC)=NCC, Annotation [C6H11N5S+H]+, Rule of HR True" 200.09659 2036050.0 "Theoretical m/z 200.096434, Mass diff 0 (0.78 ppm), SMILES N=C1N=C(S)NC(=N1)NC(C)(C)C, Annotation [C7H13N5S+H]+, Rule of HR True" SCANNUMBER: 1232 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H7N3S INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N INCHI: SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Thiabendazole RETENTION_TIME: 2.44406 PRECURSOR_MZ: 202.0437 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 7 92.0498 482307.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 131.06062 3699935.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" 143.06068 408061.0 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" 158.07153 301732.0 "Theoretical m/z 158.071277, Mass diff 0 (1.6 ppm), SMILES N(=C)CC1=NC=2C=CC=CC2N1, Annotation [C9H9N3-H]+, Rule of HR True" 170.07179 139529.0 "Theoretical m/z 170.071277, Mass diff 0.001 (3.01 ppm), SMILES N(=C)C(=C)C1=NC=2C=CC=CC2N1, Annotation [C10H9N3-H]+, Rule of HR True" 175.03255 9873992.0 "Theoretical m/z 175.032444, Mass diff 0 (0.61 ppm), SMILES SC=CC1=NC=2C=CC=CC2N1, Annotation [C9H8N2S-H]+, Rule of HR True" 202.04396 3731232.0 "Theoretical m/z 202.043348, Mass diff 0.001 (3.03 ppm), SMILES N1=CSC=C1C2=NC3=CC=CC=C3N2, Annotation [C10H7N3S+H]+, Rule of HR True" SCANNUMBER: 1685 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C10H9N4ClS INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N INCHI: SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Thiacloprid RETENTION_TIME: 4.159843 PRECURSOR_MZ: 253.0315 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 90.03403 1177314.0 "Theoretical m/z 90.033822, Mass diff 0 (2.31 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-3H]+, Rule of HR True" 91.04182 256154.0 "Theoretical m/z 91.041647, Mass diff 0 (1.9 ppm), SMILES N=1C=CC=C(C1)C, Annotation [C6H7N-2H]+, Rule of HR False" 98.99973 1052050.0 "Theoretical m/z 99.000153, Mass diff 0 (0 ppm), Formula C5H4Cl" 108.0446 146293.0 126.01085 11655971.0 "Theoretical m/z 126.010502, Mass diff 0 (2.77 ppm), SMILES ClC1=NC=C(C=C1)C, Annotation [C6H6ClN-H]+, Rule of HR True" 144.02113 633179.0 SCANNUMBER: 1108 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C8H10N5O3ClS INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N INCHI: SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Thiamethoxam RETENTION_TIME: 2.35524 PRECURSOR_MZ: 292.0273 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 131.96729 856494.0 "Theoretical m/z 131.966922, Mass diff 0 (2.79 ppm), SMILES ClC1=NC=C(S1)C, Annotation [C4H4ClNS-H]+, Rule of HR True" 174.9729 61417.0 "Theoretical m/z 174.972741, Mass diff 0 (0.91 ppm), SMILES ClC1=NC=C(S1)CNCO, Annotation [C5H7ClN2OS-3H]+, Rule of HR True" 180.04681 65222.0 181.0547 129376.0 "Theoretical m/z 181.054792, Mass diff 0 (0 ppm), Formula C7H9N4S" 210.05699 499700.0 211.06477 3262623.0 "Theoretical m/z 211.064808, Mass diff 0 (0.18 ppm), SMILES N=C1N(C)COCN1CC=2SC=NC2, Annotation [C8H12N4OS-H]+, Rule of HR True" 245.02655 33196.0 "Theoretical m/z 245.025837, Mass diff 0.001 (2.91 ppm), SMILES ClC1=NC=C(S1)CN2C(=N)N(C)COC2, Annotation [C8H11ClN4OS-H]+, Rule of HR True" 246.0343 359117.0 248.02554 112237.0 "Theoretical m/z 248.02605, Mass diff 0 (0 ppm), Formula C8H11ClN3O2S" 292.02722 584625.0 "Theoretical m/z 292.026564, Mass diff 0.001 (2.25 ppm), SMILES O=N(=O)N=C1N(C)COCN1CC=2SC(Cl)=NC2, Annotation [C8H10ClN5O3S+H]+, Rule of HR True" SCANNUMBER: 2638 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H7N3S INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N INCHI: SMILES: Cc1cccc2c1n1cnnc1s2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Tricyclazole RETENTION_TIME: 5.514598 PRECURSOR_MZ: 190.0439 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 92.0498 1103195.0 "Theoretical m/z 92.050024, Mass diff 0 (0 ppm), Formula C6H6N" 109.01101 3220386.0 "Theoretical m/z 109.010646, Mass diff 0 (3.33 ppm), SMILES SC=1C=CC=CC1, Annotation [C6H6S-H]+, Rule of HR True" 119.06059 619856.0 "Theoretical m/z 119.060923, Mass diff 0 (0 ppm), Formula C7H7N2" 127.02138 192273.0 129.04501 178061.0 "Theoretical m/z 129.044723, Mass diff 0 (2.23 ppm), SMILES N=CNC=1C=CC=CC1C, Annotation [C8H10N2-5H]+, Rule of HR True" 130.04021 316945.0 "Theoretical m/z 130.040522, Mass diff 0 (0 ppm), Formula C7H4N3" 136.02161 16492967.0 "Theoretical m/z 136.021549, Mass diff 0 (0.45 ppm), SMILES S1C=2C=CC=CC2NC1, Annotation [C7H7NS-H]+, Rule of HR True" 137.01691 212259.0 "Theoretical m/z 137.017344, Mass diff 0 (0 ppm), Formula C6H5N2S" 163.03258 14491751.0 "Theoretical m/z 163.032444, Mass diff 0 (0.84 ppm), SMILES N=C1SC2=CC=CC(=C2N1)C, Annotation [C8H8N2S-H]+, Rule of HR True" 190.04391 4390148.0 "Theoretical m/z 190.043348, Mass diff 0.001 (2.96 ppm), SMILES N=1N=C2SC3=CC=CC(=C3N2C1)C, Annotation [C9H7N3S+H]+, Rule of HR True" SCANNUMBER: 2801 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H12N2OCl2 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N INCHI: SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fenarimol RETENTION_TIME: 6.876775 PRECURSOR_MZ: 331.0412 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 60 129.01041 62692.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" 138.99483 4713270.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" 139.00581 348352.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" 140.02657 87193.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" 149.01559 101793.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" 156.06877 160067.0 "Theoretical m/z 156.068748, Mass diff -0.001 (0 ppm), Formula C10H8N2" 157.07619 145321.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" 160.97346 447898.0 161.97681 363570.0 164.0265 120667.0 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" 165.07053 109460.0 "Theoretical m/z 165.070425, Mass diff -0.001 (0 ppm), Formula C13H9" 178.07843 118150.0 "Theoretical m/z 178.07825, Mass diff -0.001 (0 ppm), Formula C14H10" 183.0555 74353.0 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" 184.06332 56066.0 185.07138 63091.0 "Theoretical m/z 185.070942, Mass diff 0 (2.37 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-H]+, Rule of HR True" 189.07033 2498508.0 "Theoretical m/z 189.070425, Mass diff 0 (0 ppm), Formula C15H9" 192.02161 92048.0 "Theoretical m/z 192.021066, Mass diff 0.001 (2.83 ppm), SMILES ClC=1C=CC=CC1C(O)C(=C)C=N, Annotation [C10H10ClNO-3H]+, Rule of HR True" 192.04518 47251.0 "Theoretical m/z 192.044882, Mass diff 0 (1.55 ppm), SMILES ClC=1C=CC=CC1CCC=NC=N, Annotation [C10H11ClN2-2H]+, Rule of HR False" 199.0313 150848.0 "Theoretical m/z 199.030908, Mass diff 0 (1.97 ppm), SMILES ClC=1C=CC=CC1CC=2C=CC=CC2, Annotation [C13H11Cl-3H]+, Rule of HR True" 200.03886 96007.0 203.07297 92058.0 204.08092 678200.0 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" 205.06487 253030.0 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" 205.08929 197254.0 206.07339 64967.0 "Theoretical m/z 206.073652, Mass diff 0 (0 ppm), Formula C12H13ClN" 212.03918 81877.0 216.08105 187436.0 "Theoretical m/z 216.081324, Mass diff 0 (0 ppm), Formula C16H10N" 217.06558 157687.0 "Theoretical m/z 217.06534, Mass diff -0.001 (0 ppm), Formula C16H9O" 219.0323 135275.0 "Theoretical m/z 219.031971, Mass diff 0 (1.5 ppm), SMILES ClC=1C=CC=CC1C(O)C=2C=NC=NC2, Annotation [C11H9ClN2O-H]+, Rule of HR True" 220.0406 48463.0 223.03162 1274143.0 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" 224.03886 340107.0 225.04663 54849.0 "Theoretical m/z 225.046548, Mass diff 0 (0.36 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-3H]+, Rule of HR True" 231.0923 53552.0 "Theoretical m/z 231.092223, Mass diff -0.001 (0 ppm), Formula C16H11N2" 232.07594 380360.0 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" 232.09967 52199.0 232.99239 244669.0 "Theoretical m/z 232.991937, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-3H]+, Rule of HR True" 233.08405 997290.0 235.00783 124586.0 "Theoretical m/z 235.007587, Mass diff 0 (1.03 ppm), SMILES ClC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10Cl2-H]+, Rule of HR True" 238.04195 729158.0 "Theoretical m/z 238.041808, Mass diff 0 (0.6 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-5H]+, Rule of HR True" 240.05751 690775.0 "Theoretical m/z 240.057458, Mass diff 0 (0.22 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=N, Annotation [C15H14ClN-3H]+, Rule of HR True" 241.04176 517674.0 "Theoretical m/z 241.041467, Mass diff 0 (1.22 ppm), SMILES ClC=1C=CC=CC1C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13ClO-3H]+, Rule of HR True" 241.06586 115853.0 242.08463 143951.0 243.09258 198185.0 "Theoretical m/z 243.091668, Mass diff 0.001 (3.75 ppm), SMILES N=1C=NC=C(C1)C(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2-3H]+, Rule of HR True" 250.04214 378960.0 "Theoretical m/z 250.041808, Mass diff 0 (1.33 ppm), SMILES ClC=1C=CC=CC1C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClN-5H]+, Rule of HR True" 251.0031 434485.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10Cl2O-H]+, Rule of HR True" 251.02657 76166.0 "Theoretical m/z 251.026368, Mass diff -0.001 (0 ppm), Formula C16H8ClO" 251.05006 585923.0 252.03401 1565574.0 "Theoretical m/z 252.033647, Mass diff 0 (1.44 ppm), SMILES ClC=1C=CC=CC1C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15ClO-6H]+, Rule of HR False" 259.00827 2379846.0 "Theoretical m/z 259.007593, Mass diff 0.001 (2.62 ppm), SMILES ClC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12Cl2-3H]+, Rule of HR True" 259.08661 47950.0 "Theoretical m/z 259.086603, Mass diff 0 (0.03 ppm), SMILES OC(C=1C=NC=NC1)(C=2C=CC=CC2)C=3C=CC=CC3, Annotation [C17H14N2O-3H]+, Rule of HR True" 266.03717 318342.0 "Theoretical m/z 266.036712, Mass diff 0 (1.72 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-5H]+, Rule of HR True" 267.04504 216878.0 "Theoretical m/z 267.044537, Mass diff 0 (1.88 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-4H]+, Rule of HR False" 267.06848 215642.0 "Theoretical m/z 267.068353, Mass diff 0 (0.48 ppm), SMILES ClC=1C=CC=CC1C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15ClN2-3H]+, Rule of HR True" 268.05276 3869425.0 "Theoretical m/z 268.052362, Mass diff 0 (1.49 ppm), SMILES ClC=1C=CC=CC1C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14ClNO-3H]+, Rule of HR True" 276.03445 91579.0 "Theoretical m/z 276.034137, Mass diff 0 (1.13 ppm), SMILES ClC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13Cl2N-H]+, Rule of HR True" 277.0527 143152.0 "Theoretical m/z 277.052698, Mass diff 0 (0.01 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-3H]+, Rule of HR True" 278.06161 515869.0 279.06857 114232.0 "Theoretical m/z 279.068348, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13ClN2-H]+, Rule of HR True" SCANNUMBER: 3202 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C19H17N4Cl INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N INCHI: SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fenbuconazole RETENTION_TIME: 7.045859 PRECURSOR_MZ: 337.1223 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 9 89.03882 491858.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 91.05441 1708709.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 103.05439 763259.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" 125.01532 31583906.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 128.062 614101.0 "Theoretical m/z 128.0626, Mass diff 0 (0 ppm), Formula C10H8" 129.07021 1018109.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 139.0309 716816.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" 155.06064 335216.0 "Theoretical m/z 155.060378, Mass diff 0 (1.69 ppm), SMILES N#CC(C=1C=CC=CC1)(C)CN, Annotation [C10H12N2-5H]+, Rule of HR True" 163.0309 736285.0 "Theoretical m/z 163.031453, Mass diff 0 (0 ppm), Formula C10H8Cl" SCANNUMBER: 3422 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C16H8N5OCl2F INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N INCHI: SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fluquinconazole RETENTION_TIME: 7.093534 PRECURSOR_MZ: 376.0173 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 108.02471 848273.0 "Theoretical m/z 108.0244, Mass diff 0 (2.87 ppm), SMILES FC1=CC=C(N)C=C1, Annotation [C6H6FN-3H]+, Rule of HR True" 123.99523 983397.0 "Theoretical m/z 123.994851, Mass diff 0 (3.05 ppm), SMILES ClC1=CC=C(N)C=C1, Annotation [C6H6ClN-3H]+, Rule of HR True" 126.03514 85852.0 "Theoretical m/z 126.035517, Mass diff 0 (0 ppm), Formula C6H5FNO" 158.97679 294325.0 "Theoretical m/z 158.976831, Mass diff -0.001 (0 ppm), Formula C7H5Cl2" 163.03033 1264696.0 "Theoretical m/z 163.030216, Mass diff 0 (0.7 ppm), SMILES O=C1NC=NC=2C=CC(F)=CC12, Annotation [C8H5FN2O-H]+, Rule of HR True" 181.04097 120423.0 "Theoretical m/z 181.040188, Mass diff -0.001 (0 ppm), Formula C11H5N2O" 195.05714 105799.0 243.01224 134077.0 "Theoretical m/z 243.012529, Mass diff 0 (0 ppm), Formula C13H5ClFN2" 244.01985 783328.0 "Theoretical m/z 244.019867, Mass diff -0.001 (0 ppm), Formula C16H3FNO" 251.97818 94741.0 "Theoretical m/z 251.978308, Mass diff 0 (0 ppm), Formula C12H5Cl2FN" 272.01474 3792436.0 "Theoretical m/z 272.014716, Mass diff 0 (0.09 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3, Annotation [C14H8ClFN2O-2H]+, Rule of HR False" 278.98978 1325774.0 "Theoretical m/z 278.988672, Mass diff 0.001 (3.97 ppm), SMILES FC1=CC=C(N=CNC2=CC=C(Cl)C=C2Cl)C=C1, Annotation [C13H9Cl2FN2-3H]+, Rule of HR True" 279.97287 100928.0 "Theoretical m/z 279.97268, Mass diff 0 (0.68 ppm), SMILES O=C(NC1=CC=C(Cl)C=C1Cl)C=2C=CC=C(F)C2, Annotation [C13H8Cl2FNO-3H]+, Rule of HR True" 287.02576 171499.0 306.98392 7738432.0 "Theoretical m/z 306.98357, Mass diff 0 (1.14 ppm), SMILES O=C1C=2C=C(F)C=CC2N=CN1C3=CC=C(Cl)C=C3Cl, Annotation [C14H7Cl2FN2O-H]+, Rule of HR True" 313.02911 148350.0 "Theoretical m/z 313.02868, Mass diff 0 (1.37 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3, Annotation [C15H10ClFN4O-3H]+, Rule of HR True" 314.03632 96754.0 324.99539 291864.0 331.97888 91552.0 "Theoretical m/z 331.978825, Mass diff 0 (0.16 ppm), SMILES O=C(C=1C=CC=C(F)C1)N(C2=CC=C(Cl)C=C2Cl)CNC=N, Annotation [C15H12Cl2FN3O-7H]+, Rule of HR True" 339.01056 449848.0 349.00613 731296.0 "Theoretical m/z 349.005359, Mass diff 0.001 (2.21 ppm), SMILES O=C1C=2C=C(F)C=CC2N=C(NC=N)N1C3=CC=C(Cl)C=C3Cl, Annotation [C15H9Cl2FN4O-H]+, Rule of HR True" 349.98984 271485.0 SCANNUMBER: 1408 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C16H13N3OF2 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N INCHI: SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Flutriafol RETENTION_TIME: 5.240544 PRECURSOR_MZ: 302.1111 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 109.04492 5549990.0 "Theoretical m/z 109.044803, Mass diff 0 (1.07 ppm), SMILES FC=1C=CC=CC1C, Annotation [C7H7F-H]+, Rule of HR True" 113.03991 603136.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" 123.02199 197823.0 123.02419 14667272.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC=1C=CC=CC1CO, Annotation [C7H7FO-3H]+, Rule of HR True" 123.03517 2231147.0 137.03973 187845.0 "Theoretical m/z 137.039728, Mass diff 0 (0.02 ppm), SMILES FC=1C=CC=CC1C(O)C, Annotation [C8H9FO-3H]+, Rule of HR True" 165.06996 216662.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 194.05283 196543.0 "Theoretical m/z 194.052629, Mass diff 0 (1.03 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-6H]+, Rule of HR False" 195.06081 577107.0 "Theoretical m/z 195.060454, Mass diff 0 (1.82 ppm), SMILES FC=1C=CC=CC1C(C=2C=CC=CC2)C, Annotation [C14H13F-5H]+, Rule of HR True" 214.05884 311976.0 215.0668 353163.0 "Theoretical m/z 215.06669, Mass diff 0 (0.51 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2F)C, Annotation [C14H12F2-3H]+, Rule of HR True" SCANNUMBER: 1202 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H8N2O INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N INCHI: SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fuberidazole RETENTION_TIME: 2.456748 PRECURSOR_MZ: 185.0715 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 92.0498 2714348.0 "Theoretical m/z 92.049472, Mass diff 0 (3.56 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N-H]+, Rule of HR True" 103.05439 924742.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 118.05279 1356359.0 "Theoretical m/z 118.052552, Mass diff 0 (2.02 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2]+, Rule of HR False" 119.06059 1561269.0 "Theoretical m/z 119.060377, Mass diff 0 (1.79 ppm), SMILES N1=CNC=2C=CC=CC12, Annotation [C7H6N2+H]+, Rule of HR True" 128.04956 416024.0 "Theoretical m/z 128.049478, Mass diff 0 (0.64 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-3H]+, Rule of HR True" 129.04501 934098.0 "Theoretical m/z 129.044717, Mass diff 0 (2.27 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-3H]+, Rule of HR True" 129.05762 1711080.0 "Theoretical m/z 129.057303, Mass diff 0 (2.46 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-2H]+, Rule of HR False" 130.06528 5627980.0 "Theoretical m/z 130.065128, Mass diff 0 (1.17 ppm), SMILES N(=CC=C)C=1C=CC=CC1, Annotation [C9H9N-H]+, Rule of HR True" 131.06062 2006719.0 "Theoretical m/z 131.060367, Mass diff 0 (1.93 ppm), SMILES N=1C=2C=CC=CC2NC1C, Annotation [C8H8N2-H]+, Rule of HR True" 142.05298 1703655.0 143.06068 769483.0 "Theoretical m/z 143.060367, Mass diff 0 (2.19 ppm), SMILES N1=C(C=C)NC=2C=CC=CC12, Annotation [C9H8N2-H]+, Rule of HR True" 155.06064 2222038.0 "Theoretical m/z 155.060373, Mass diff 0 (1.72 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-3H]+, Rule of HR True" 156.06877 35950644.0 "Theoretical m/z 156.068198, Mass diff 0.001 (3.67 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-2H]+, Rule of HR False" 157.07619 39653584.0 "Theoretical m/z 157.076023, Mass diff 0 (1.06 ppm), SMILES N1=C(C=CC)NC=2C=CC=CC12, Annotation [C10H10N2-H]+, Rule of HR True" 185.0714 6790632.0 "Theoretical m/z 185.070936, Mass diff 0 (2.51 ppm), SMILES N=1C=2C=CC=CC2NC1C=3OC=CC3, Annotation [C11H8N2O+H]+, Rule of HR True" SCANNUMBER: 1619 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H18N3OCl INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N INCHI: SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Cyproconazole_1 RETENTION_TIME: 6.138374 PRECURSOR_MZ: 292.122 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 89.03882 111896.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 125.01532 6537308.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 138.99483 329090.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" 139.00581 166501.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" SCANNUMBER: 1786 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H18N3OCl INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N INCHI: SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Cyproconazole_2 RETENTION_TIME: 6.36811 PRECURSOR_MZ: 292.1225 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 4 89.03882 144933.0 "Theoretical m/z 89.039125, Mass diff 0 (0 ppm), Formula C7H5" 125.01532 8553550.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 138.99483 403028.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC1=CC=C(C=C1)CO, Annotation [C7H7ClO-3H]+, Rule of HR True" 139.00581 198856.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" SCANNUMBER: 2657 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H19N3OCl2 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N INCHI: SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Diclobutrazol RETENTION_TIME: 6.830443 PRECURSOR_MZ: 328.0983 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 122.99965 485826.0 "Theoretical m/z 122.999605, Mass diff 0 (0.37 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" 125.01532 529574.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-H]+, Rule of HR True" 137.01562 496542.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 158.97626 45675696.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 164.03891 599051.0 172.9556 1689517.0 "Theoretical m/z 172.956095, Mass diff 0 (0 ppm), Formula C7H3Cl2O" 172.99223 1044544.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" 174.97104 486149.0 "Theoretical m/z 174.971745, Mass diff 0 (0 ppm), Formula C7H5Cl2O" 186.97108 498843.0 "Theoretical m/z 186.971745, Mass diff 0 (0 ppm), Formula C8H5Cl2O" 190.96622 746907.0 199.00793 579087.0 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" SCANNUMBER: 4342 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C19H17N3O3Cl2 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N INCHI: SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Difenoconazole RETENTION_TIME: 7.351549 PRECURSOR_MZ: 406.0727 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 129.07021 341601.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 139.00626 338485.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" 141.01048 334473.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" 152.06247 924840.0 153.07042 500230.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" 181.06517 598188.0 "Theoretical m/z 181.06534, Mass diff 0 (0 ppm), Formula C13H9O" 187.03149 1315167.0 "Theoretical m/z 187.031453, Mass diff -0.001 (0 ppm), Formula C12H8Cl" 188.03915 3752594.0 215.02702 454036.0 "Theoretical m/z 215.026368, Mass diff -0.001 (0 ppm), Formula C13H8ClO" 216.03418 363614.0 "Theoretical m/z 216.03468, Mass diff 0 (0 ppm), Formula C10H12Cl2N" 223.00838 2665156.0 "Theoretical m/z 223.008131, Mass diff -0.001 (0 ppm), Formula C12H9Cl2" 251.0031 32513990.0 "Theoretical m/z 251.002491, Mass diff 0.001 (2.43 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)C)C=C1, Annotation [C13H10Cl2O-H]+, Rule of HR True" 264.98291 3756956.0 "Theoretical m/z 264.981775, Mass diff 0.001 (4.28 ppm), SMILES ClC1=CC=C(OC2=CC=C(C(Cl)=C2)CO)C=C1, Annotation [C13H10Cl2O2-3H]+, Rule of HR True" SCANNUMBER: 3119 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H17N3OCl2 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N INCHI: SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Diniconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 326.0832 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 52 87.0807 115189.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" 110.0716 52760.0 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=1C=NN(C1)C(=C)C, Annotation [C5H7N3+H]+, Rule of HR True" 123.00002 65949.0 "Theoretical m/z 122.999605, Mass diff 0 (3.38 ppm), SMILES ClC=1C=CC=CC1C, Annotation [C7H7Cl-3H]+, Rule of HR True" 136.00755 116731.0 137.01562 125799.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 141.07028 87788.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 143.08594 53581.0 "Theoretical m/z 143.086075, Mass diff 0 (0 ppm), Formula C11H11" 145.0649 52799.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 148.08749 54447.0 "Theoretical m/z 148.086923, Mass diff 0.001 (3.83 ppm), SMILES N=1C=NN(C1)C(=C)CC(C)C, Annotation [C8H13N3-3H]+, Rule of HR True" 150.02344 61653.0 153.07042 57255.0 "Theoretical m/z 153.070425, Mass diff -0.001 (0 ppm), Formula C12H9" 154.07816 75541.0 158.97679 4013011.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 162.0233 223821.0 164.03891 43958.0 165.01022 141964.0 "Theoretical m/z 165.010717, Mass diff 0 (0 ppm), Formula C9H6ClO" 166.0183 79777.0 "Theoretical m/z 166.01903, Mass diff 0 (0 ppm), Formula C6H10Cl2N" 169.10155 324107.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" 170.97658 348553.0 "Theoretical m/z 170.976276, Mass diff 0 (1.78 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2-H]+, Rule of HR True" 172.95621 929271.0 "Theoretical m/z 172.956095, Mass diff -0.001 (0 ppm), Formula C7H3Cl2O" 172.96719 160833.0 "Theoretical m/z 172.967328, Mass diff 0 (0 ppm), Formula C6H3Cl2N2" 172.99223 196389.0 "Theoretical m/z 172.991926, Mass diff 0 (1.76 ppm), SMILES ClC1=CC=C(C=C)C(Cl)=C1, Annotation [C8H6Cl2+H]+, Rule of HR True" 175.0313 83110.0 "Theoretical m/z 175.031453, Mass diff 0 (0 ppm), Formula C11H8Cl" 176.03931 389366.0 179.02609 125863.0 "Theoretical m/z 179.026368, Mass diff 0 (0 ppm), Formula C10H8ClO" 180.03384 98155.0 "Theoretical m/z 180.03468, Mass diff 0 (0 ppm), Formula C7H12Cl2N" 182.07175 55824.0 "Theoretical m/z 182.071822, Mass diff 0 (0 ppm), Formula C11H8N3" 182.97643 126111.0 "Theoretical m/z 182.976281, Mass diff 0 (0.81 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-3H]+, Rule of HR True" 184.99236 46623.0 "Theoretical m/z 184.991932, Mass diff 0 (2.32 ppm), SMILES ClC1=CC=C(C=CC)C(Cl)=C1, Annotation [C9H8Cl2-H]+, Rule of HR True" 185.98766 43685.0 "Theoretical m/z 185.987186, Mass diff 0 (2.55 ppm), SMILES ClC1=CC=C(C=CN)C(Cl)=C1, Annotation [C8H7Cl2N-H]+, Rule of HR True" 189.0215 81465.0 "Theoretical m/z 189.021951, Mass diff 0 (0 ppm), Formula C10H6ClN2" 189.04662 463062.0 "Theoretical m/z 189.047103, Mass diff 0 (0 ppm), Formula C12H10Cl" 190.02985 105876.0 "Theoretical m/z 190.029289, Mass diff -0.001 (0 ppm), Formula C13H4NO" 191.02502 124599.0 "Theoretical m/z 191.024538, Mass diff -0.001 (0 ppm), Formula C12H3N2O" 193.04185 237565.0 "Theoretical m/z 193.042018, Mass diff 0 (0 ppm), Formula C11H10ClO" 196.99208 133380.0 "Theoretical m/z 196.992481, Mass diff 0 (0 ppm), Formula C10H7Cl2" 203.03725 47288.0 "Theoretical m/z 203.037601, Mass diff 0 (0 ppm), Formula C11H8ClN2" 203.06287 40626.0 "Theoretical m/z 203.062209, Mass diff 0.001 (3.25 ppm), SMILES ClC=1C=CC=CC1C=CCC(C)(C)C, Annotation [C13H17Cl-5H]+, Rule of HR True" 204.07076 337511.0 205.01678 42726.0 "Theoretical m/z 205.016865, Mass diff 0 (0 ppm), Formula C10H6ClN2O" 207.0574 131489.0 "Theoretical m/z 207.057668, Mass diff 0 (0 ppm), Formula C12H12ClO" 209.9998 62865.0 216.03247 187324.0 "Theoretical m/z 216.032297, Mass diff 0 (0.8 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-3H]+, Rule of HR True" 217.0407 287524.0 "Theoretical m/z 217.040122, Mass diff 0.001 (2.67 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)C, Annotation [C11H10ClN3-2H]+, Rule of HR False" 224.01547 69804.0 230.04839 54464.0 "Theoretical m/z 230.0485, Mass diff 0 (0 ppm), Formula C12H9ClN3" 234.04297 67828.0 "Theoretical m/z 234.042865, Mass diff 0 (0.45 ppm), SMILES ClC=1C=CC=CC1C=C(N2N=CN=C2)CO, Annotation [C11H10ClN3O-H]+, Rule of HR True" 240.0096 86885.0 "Theoretical m/z 240.008985, Mass diff 0.001 (2.56 ppm), SMILES ClC1=CC=C(C=CN2N=CN=C2)C(Cl)=C1, Annotation [C10H7Cl2N3+H]+, Rule of HR True" 252.00932 126391.0 "Theoretical m/z 252.008976, Mass diff 0 (1.37 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)C)C(Cl)=C1, Annotation [C11H9Cl2N3-H]+, Rule of HR True" 264.0097 43206.0 "Theoretical m/z 264.009528, Mass diff -0.001 (0 ppm), Formula C12H8Cl2N3" 270.01987 48934.0 "Theoretical m/z 270.019545, Mass diff 0 (1.21 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CO)C(Cl)=C1, Annotation [C11H9Cl2N3O+H]+, Rule of HR True" 278.02554 102202.0 "Theoretical m/z 278.024621, Mass diff 0.001 (3.3 ppm), SMILES ClC1=CC=C(C=C(N2N=CN=C2)CCC)C(Cl)=C1, Annotation [C13H13Cl2N3-3H]+, Rule of HR True" SCANNUMBER: 3124 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H13N3OClF INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N INCHI: SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Epoxiconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 330.0806 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 12 91.05464 783917.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 101.03878 454726.0 "Theoretical m/z 101.039125, Mass diff 0 (0 ppm), Formula C8H5" 113.01572 623551.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" 113.04023 604178.0 "Theoretical m/z 113.040268, Mass diff -0.001 (0 ppm), Formula C6H6FO" 119.04978 1591248.0 "Theoretical m/z 119.04969, Mass diff -0.001 (0 ppm), Formula C8H7O" 121.04307 362239.0 121.04521 27069946.0 "Theoretical m/z 121.044809, Mass diff 0 (3.32 ppm), SMILES FC1=CC=C(C=C1)CC, Annotation [C8H9F-3H]+, Rule of HR True" 123.02455 5942544.0 "Theoretical m/z 123.024072, Mass diff 0 (3.89 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" 123.03517 2030362.0 129.04501 7068444.0 "Theoretical m/z 129.045273, Mass diff 0 (0 ppm), Formula C8H5N2" 138.99483 468356.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" 141.01048 1219612.0 "Theoretical m/z 141.010166, Mass diff 0 (2.23 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-H]+, Rule of HR True" SCANNUMBER: 2581 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H15N3O2Cl2 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N INCHI: SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Etaconazole RETENTION_TIME: 6.802904 PRECURSOR_MZ: 328.0626 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 10 122.99965 480348.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 125.01532 599928.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 137.01562 455760.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 158.97626 39434140.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 164.03891 610435.0 172.9556 1469728.0 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" 172.99223 970218.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" 174.97166 597883.0 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" 190.96622 527039.0 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" 199.00793 567443.0 "Theoretical m/z 199.008131, Mass diff 0 (0 ppm), Formula C10H9Cl2" SCANNUMBER: 1043 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H19N3O INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N INCHI: SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Ethirimol RETENTION_TIME: 2.246086 PRECURSOR_MZ: 210.1608 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 32 93.07027 325229.0 "Theoretical m/z 93.069877, Mass diff 0 (4.23 ppm), SMILES C=C(C)CCCC, Annotation [C7H14-5H]+, Rule of HR True" 95.06072 869968.0 "Theoretical m/z 95.060375, Mass diff 0 (3.63 ppm), SMILES N1=CC=C(NC1)C, Annotation [C5H8N2-H]+, Rule of HR True" 95.08585 891568.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES C(=CCCCC)C, Annotation [C7H14-3H]+, Rule of HR True" 96.0446 781962.0 "Theoretical m/z 96.044389, Mass diff 0 (2.2 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-3H]+, Rule of HR True" 97.03999 1008744.0 "Theoretical m/z 97.039636, Mass diff 0 (3.65 ppm), SMILES OC=NC=NCC, Annotation [C4H8N2O-3H]+, Rule of HR True" 98.06031 16588468.0 "Theoretical m/z 98.060039, Mass diff 0 (2.76 ppm), SMILES N=C(O)C(=CC)C, Annotation [C5H9NO-H]+, Rule of HR True" 105.07019 215544.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.07314 1858556.0 "Theoretical m/z 107.072949, Mass diff 0 (1.79 ppm), SMILES N=CC(=C)CCCC, Annotation [C7H13N-4H]+, Rule of HR False" 109.0761 345145.0 "Theoretical m/z 109.076021, Mass diff 0 (0.73 ppm), SMILES N(=CNC(=C)C)CC, Annotation [C6H12N2-3H]+, Rule of HR True" 110.06044 242964.0 "Theoretical m/z 110.060037, Mass diff 0 (3.66 ppm), SMILES N=C(O)C(=CC)CC, Annotation [C6H11NO-3H]+, Rule of HR True" 110.0716 341679.0 "Theoretical m/z 110.071272, Mass diff 0 (2.98 ppm), SMILES N=C1N=CC=C(N1)C, Annotation [C5H7N3+H]+, Rule of HR True" 110.09671 170712.0 "Theoretical m/z 110.096422, Mass diff 0 (2.62 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-3H]+, Rule of HR True" 111.07922 353713.0 112.11221 261603.0 "Theoretical m/z 112.112072, Mass diff 0 (1.23 ppm), SMILES NC(=CCCCC)C, Annotation [C7H15N-H]+, Rule of HR True" 114.06642 269861.0 "Theoretical m/z 114.066188, Mass diff 0 (2.03 ppm), SMILES OC=NC(=NCC)N, Annotation [C4H9N3O-H]+, Rule of HR True" 120.081 391118.0 "Theoretical m/z 120.080771, Mass diff 0 (1.9 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-5H]+, Rule of HR True" 122.07138 761007.0 "Theoretical m/z 122.07127, Mass diff 0 (0.9 ppm), SMILES N1=CC=C(NC1=NC)C, Annotation [C6H9N3-H]+, Rule of HR True" 122.08405 230087.0 122.09672 693029.0 "Theoretical m/z 122.096422, Mass diff 0 (2.44 ppm), SMILES N=CC(=CC)CCCC, Annotation [C8H15N-3H]+, Rule of HR True" 123.05569 456004.0 "Theoretical m/z 123.055292, Mass diff 0 (3.24 ppm), SMILES OC1=NCNC(=C1C)C, Annotation [C6H10N2O-3H]+, Rule of HR True" 124.06344 347297.0 138.06627 3057256.0 "Theoretical m/z 138.066181, Mass diff 0 (0.65 ppm), SMILES OC1=NC(=NC)NC(=C1)C, Annotation [C6H9N3O-H]+, Rule of HR True" 139.07446 2046408.0 140.10709 14705233.0 "Theoretical m/z 140.106983, Mass diff 0 (0.76 ppm), SMILES N=C(O)C(=CC)CCCC, Annotation [C8H15NO-H]+, Rule of HR True" 150.10286 1256237.0 "Theoretical m/z 150.102573, Mass diff 0 (1.91 ppm), SMILES N=C1N=CC(=CN1)CCCC, Annotation [C8H13N3-H]+, Rule of HR True" 152.08211 570565.0 "Theoretical m/z 152.081836, Mass diff 0 (1.8 ppm), SMILES OC1=NC(=NCC)NC(=C1)C, Annotation [C7H11N3O-H]+, Rule of HR True" 165.10242 2897067.0 "Theoretical m/z 165.102243, Mass diff 0 (1.07 ppm), SMILES N=CN=C(O)C(=CC)CCCC, Annotation [C9H16N2O-3H]+, Rule of HR True" 166.09755 407251.0 "Theoretical m/z 166.097492, Mass diff 0 (0.35 ppm), SMILES N=C1N=C(O)C(=CN1)CCCC, Annotation [C8H13N3O-H]+, Rule of HR True" 167.10577 1091732.0 182.12912 2661313.0 "Theoretical m/z 182.128782, Mass diff 0 (1.85 ppm), SMILES N=C1N=C(O)C(=C(N1)C)CCCC, Annotation [C9H15N3O+H]+, Rule of HR True" 193.13402 1554662.0 "Theoretical m/z 193.133539, Mass diff 0 (2.49 ppm), SMILES OC(=NC=NCC)C(=CC)CCCC, Annotation [C11H20N2O-3H]+, Rule of HR True" 210.15997 2414378.0 "Theoretical m/z 210.160093, Mass diff 0 (0.59 ppm), SMILES OC1=NC(=NCC)NC(=C1CCCC)C, Annotation [C11H19N3O+H]+, Rule of HR True" SCANNUMBER: 2543 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C14H17N3OCl2 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N INCHI: SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Hexaconazole RETENTION_TIME: 6.793731 PRECURSOR_MZ: 314.0833 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 16 115.05463 149487.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 123.00002 104704.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 125.0157 1580755.0 "Theoretical m/z 125.015803, Mass diff 0 (0 ppm), Formula C7H6Cl" 129.01041 156034.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" 136.00755 162737.0 139.00626 458884.0 "Theoretical m/z 139.006301, Mass diff -0.001 (0 ppm), Formula C6H4ClN2" 146.97656 554008.0 "Theoretical m/z 146.976286, Mass diff 0 (1.87 ppm), SMILES ClC1=CC=CC(Cl)=C1, Annotation [C6H4Cl2+H]+, Rule of HR True" 149.01559 424582.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" 150.02344 1003022.0 153.01047 351412.0 "Theoretical m/z 153.010717, Mass diff 0 (0 ppm), Formula C8H6ClO" 158.97679 7629371.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 170.97658 545468.0 "Theoretical m/z 170.976281, Mass diff 0 (1.75 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-3H]+, Rule of HR True" 172.99223 112377.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" 174.97166 740773.0 "Theoretical m/z 174.971195, Mass diff 0 (2.66 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-H]+, Rule of HR True" 184.99236 690533.0 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" 188.98734 151249.0 "Theoretical m/z 188.98685, Mass diff 0 (2.59 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-H]+, Rule of HR True" SCANNUMBER: 3476 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C18H24N3OCl INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N INCHI: SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Ipconazole RETENTION_TIME: 7.112235 PRECURSOR_MZ: 334.1694 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 18 89.03882 79221.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 95.08585 152078.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCC(C)C, Annotation [C7H16-5H]+, Rule of HR True" 109.10148 351087.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC(C)C1CCCC1, Annotation [C8H16-3H]+, Rule of HR True" 115.05463 110112.0 "Theoretical m/z 115.054229, Mass diff 0 (3.49 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-5H]+, Rule of HR True" 116.06245 125067.0 "Theoretical m/z 116.062054, Mass diff 0 (3.41 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-4H]+, Rule of HR False" 125.01532 7756546.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 128.06239 168573.0 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" 130.078 83461.0 139.03134 219182.0 "Theoretical m/z 139.030903, Mass diff 0 (3.15 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" 142.07797 176298.0 149.01559 120448.0 "Theoretical m/z 149.015258, Mass diff 0 (2.23 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-5H]+, Rule of HR True" 151.03107 544953.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" 155.06064 99629.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 156.09335 164234.0 163.0309 672001.0 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" 165.04663 173374.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" 177.04655 269267.0 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CCCCC, Annotation [C11H15Cl-5H]+, Rule of HR True" 191.06258 291856.0 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)CC2CCCC2, Annotation [C12H15Cl-3H]+, Rule of HR True" SCANNUMBER: 3161 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H22N3OCl INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N INCHI: SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Metconazole RETENTION_TIME: 7.017605 PRECURSOR_MZ: 320.1538 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 95.08585 468079.0 "Theoretical m/z 95.085527, Mass diff 0 (3.4 ppm), SMILES CC1(C)CCCC1, Annotation [C7H14-3H]+, Rule of HR True" 107.08563 155599.0 "Theoretical m/z 107.085525, Mass diff 0 (0.98 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-5H]+, Rule of HR True" 125.01532 7873925.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 128.06239 109318.0 "Theoretical m/z 128.062044, Mass diff 0 (2.7 ppm), SMILES C=1C=CC(=CC1)CCCC, Annotation [C10H14-6H]+, Rule of HR False" 139.0309 414801.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" 141.07028 83342.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 142.07797 413140.0 151.03107 437268.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" 156.09335 90865.0 163.0309 398692.0 "Theoretical m/z 163.030898, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-5H]+, Rule of HR True" 165.04663 82686.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" 177.04655 645875.0 "Theoretical m/z 177.046554, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC(C)CC, Annotation [C11H15Cl-5H]+, Rule of HR True" 191.06258 194319.0 "Theoretical m/z 191.062209, Mass diff 0 (1.94 ppm), SMILES ClC1=CC=C(C=C1)CCCCCC, Annotation [C12H17Cl-5H]+, Rule of HR True" SCANNUMBER: 1883 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H12N2OClF INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N INCHI: SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Nuarimol RETENTION_TIME: 6.452959 PRECURSOR_MZ: 315.0705 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 59 113.03991 15277.0 "Theoretical m/z 113.040268, Mass diff 0 (0 ppm), Formula C6H6FO" 123.02419 689099.0 "Theoretical m/z 123.024072, Mass diff 0 (0.96 ppm), SMILES FC1=CC=C(C=C1)CO, Annotation [C7H7FO-3H]+, Rule of HR True" 123.03554 68936.0 "Theoretical m/z 123.035851, Mass diff 0 (0 ppm), Formula C6H4FN2" 128.04956 14564.0 "Theoretical m/z 128.050024, Mass diff 0 (0 ppm), Formula C9H6N" 129.01041 14843.0 "Theoretical m/z 129.010717, Mass diff 0 (0 ppm), Formula C6H6ClO" 133.0451 22041.0 "Theoretical m/z 133.044809, Mass diff 0 (2.19 ppm), SMILES FC1=CC=C(C=C1)CC=C, Annotation [C9H9F-3H]+, Rule of HR True" 138.99483 1332636.0 "Theoretical m/z 138.994516, Mass diff 0 (2.26 ppm), SMILES ClC=1C=CC=CC1CO, Annotation [C7H7ClO-3H]+, Rule of HR True" 139.00581 94456.0 "Theoretical m/z 139.006301, Mass diff 0 (0 ppm), Formula C6H4ClN2" 140.02657 19300.0 "Theoretical m/z 140.026702, Mass diff 0 (0 ppm), Formula C7H7ClN" 146.06032 14189.0 "Theoretical m/z 146.060589, Mass diff 0 (0 ppm), Formula C9H8NO" 148.05606 39683.0 "Theoretical m/z 148.055703, Mass diff 0 (2.41 ppm), SMILES FC1=CC=C(C=C1)CCC=N, Annotation [C9H10FN-3H]+, Rule of HR True" 149.01559 14981.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC=1C=CC=CC1CC=C, Annotation [C9H9Cl-3H]+, Rule of HR True" 155.06064 19858.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 156.06824 55221.0 "Theoretical m/z 156.068748, Mass diff 0 (0 ppm), Formula C10H8N2" 157.07619 36997.0 "Theoretical m/z 157.076573, Mass diff 0 (0 ppm), Formula C10H9N2" 164.0265 18608.0 "Theoretical m/z 164.026147, Mass diff 0 (2.15 ppm), SMILES ClC=1C=CC=CC1CCC=N, Annotation [C9H10ClN-3H]+, Rule of HR True" 175.06673 21221.0 "Theoretical m/z 175.066598, Mass diff 0 (0.75 ppm), SMILES FC1=CC=C(C=C1)CCC=NC=N, Annotation [C10H11FN2-3H]+, Rule of HR True" 176.05058 19072.0 "Theoretical m/z 176.050622, Mass diff 0 (0.24 ppm), SMILES FC1=CC=C(C=C1)C(O)C(=C)C=N, Annotation [C10H10FNO-3H]+, Rule of HR True" 177.06996 49682.0 "Theoretical m/z 177.070425, Mass diff 0 (0 ppm), Formula C14H9" 183.0555 30209.0 "Theoretical m/z 183.055292, Mass diff 0 (1.14 ppm), SMILES OC(C=1C=NC=NC1)C=2C=CC=CC2, Annotation [C11H10N2O-3H]+, Rule of HR True" 183.06081 88118.0 "Theoretical m/z 183.060449, Mass diff 0 (1.97 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2, Annotation [C13H11F-3H]+, Rule of HR True" 184.06332 19768.0 184.06868 59202.0 196.06854 97299.0 197.07671 61139.0 "Theoretical m/z 197.076104, Mass diff 0.001 (3.07 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)C, Annotation [C14H13F-3H]+, Rule of HR True" 203.0621 35166.0 "Theoretical m/z 203.061512, Mass diff 0.001 (2.9 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=NC=NC2, Annotation [C11H9FN2O-H]+, Rule of HR True" 204.06998 19803.0 204.08092 49291.0 "Theoretical m/z 204.081324, Mass diff 0 (0 ppm), Formula C15H10N" 205.06487 29754.0 "Theoretical m/z 205.06534, Mass diff 0 (0 ppm), Formula C15H9O" 207.06059 882384.0 "Theoretical m/z 207.060454, Mass diff 0 (0.65 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-5H]+, Rule of HR True" 208.0686 634275.0 209.07669 25592.0 "Theoretical m/z 209.076104, Mass diff 0.001 (2.8 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2, Annotation [C15H13F-3H]+, Rule of HR True" 217.0218 165488.0 "Theoretical m/z 217.021478, Mass diff 0 (1.48 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-3H]+, Rule of HR True" 219.03754 41019.0 "Theoretical m/z 219.037128, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)CC=2C=CC=CC2Cl, Annotation [C13H10ClF-H]+, Rule of HR True" 222.07198 384808.0 "Theoretical m/z 222.071349, Mass diff 0.001 (2.84 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-5H]+, Rule of HR True" 223.03162 30017.0 "Theoretical m/z 223.030898, Mass diff 0.001 (3.24 ppm), SMILES ClC=1C=CC=CC1C(C=C)C=2C=CC=CC2, Annotation [C15H13Cl-5H]+, Rule of HR True" 223.0799 43854.0 224.08748 416242.0 "Theoretical m/z 224.086999, Mass diff 0 (2.15 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=N, Annotation [C15H14FN-3H]+, Rule of HR True" 225.07111 247098.0 "Theoretical m/z 225.071023, Mass diff 0 (0.39 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=C)C=2C=CC=CC2, Annotation [C15H13FO-3H]+, Rule of HR True" 225.09467 22048.0 231.03761 14704.0 "Theoretical m/z 231.037134, Mass diff 0 (2.06 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)C, Annotation [C14H12ClF-3H]+, Rule of HR True" 232.07594 99246.0 "Theoretical m/z 232.076239, Mass diff 0 (0 ppm), Formula C16H10NO" 234.07179 197210.0 "Theoretical m/z 234.071349, Mass diff 0 (1.88 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FN-5H]+, Rule of HR True" 235.032 192527.0 "Theoretical m/z 235.032047, Mass diff 0 (0.2 ppm), SMILES FC1=CC=C(C=C1)C(O)C=2C=CC=CC2Cl, Annotation [C13H10ClFO-H]+, Rule of HR True" 235.05521 28642.0 "Theoretical m/z 235.055918, Mass diff 0 (0 ppm), Formula C16H8FO" 235.07939 264307.0 236.06332 486776.0 "Theoretical m/z 236.063188, Mass diff 0 (0.56 ppm), SMILES FC1=CC=C(C=C1)C(O)(C=2C=CC=CC2)C(=C)C, Annotation [C16H15FO-6H]+, Rule of HR False" 242.08463 14147.0 243.03766 1030291.0 "Theoretical m/z 243.037134, Mass diff 0.001 (2.17 ppm), SMILES FC1=CC=C(C=C1)C(C=C)C=2C=CC=CC2Cl, Annotation [C15H12ClF-3H]+, Rule of HR True" 250.06654 105369.0 "Theoretical m/z 250.066268, Mass diff 0 (1.09 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-5H]+, Rule of HR True" 251.07462 143926.0 "Theoretical m/z 251.074093, Mass diff 0.001 (2.1 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-4H]+, Rule of HR False" 251.0981 73184.0 "Theoretical m/z 251.097909, Mass diff 0 (0.76 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2)CC=NC=N, Annotation [C16H15FN2-3H]+, Rule of HR True" 252.08234 1413294.0 "Theoretical m/z 252.081918, Mass diff 0 (1.67 ppm), SMILES FC1=CC=C(C=C1)C(O)(C(=C)C=N)C=2C=CC=CC2, Annotation [C16H14FNO-3H]+, Rule of HR True" 260.06421 35847.0 "Theoretical m/z 260.063678, Mass diff 0.001 (2.04 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=CC=CC2Cl)CC=N, Annotation [C15H13ClFN-H]+, Rule of HR True" 261.08243 111553.0 "Theoretical m/z 261.082239, Mass diff 0 (0.73 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-3H]+, Rule of HR True" 262.0907 121243.0 263.09796 32958.0 "Theoretical m/z 263.097889, Mass diff 0 (0.27 ppm), SMILES FC1=CC=C(C=C1)C(C=2C=NC=NC2)C=3C=CC=CC3, Annotation [C17H13FN2-H]+, Rule of HR True" 269.04013 16405.0 270.04846 16960.0 "Theoretical m/z 270.048028, Mass diff 0 (1.6 ppm), SMILES FC1=CC=C(C=C1)C(C(=C)C=N)C=2C=CC=CC2Cl, Annotation [C16H13ClFN-3H]+, Rule of HR True" SCANNUMBER: 1764 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H20N3OCl INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N INCHI: SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Paclobutrazol RETENTION_TIME: 6.358851 PRECURSOR_MZ: 294.1362 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 22 87.0807 394679.0 "Theoretical m/z 87.08044, Mass diff 0 (2.98 ppm), SMILES OCC(C)(C)C, Annotation [C5H12O-H]+, Rule of HR True" 89.03882 144548.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 91.05441 100589.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 95.04928 72012.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 102.04659 60868.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 103.05439 512214.0 "Theoretical m/z 103.054775, Mass diff 0 (0 ppm), Formula C8H7" 113.0154 191248.0 "Theoretical m/z 113.015257, Mass diff 0 (1.27 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" 115.0543 61507.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.06211 61856.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 125.01532 6037114.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 126.01882 85997.0 127.01254 4019573.0 129.07021 226797.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 130.078 602958.0 137.01562 331896.0 "Theoretical m/z 137.015252, Mass diff 0 (2.68 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-3H]+, Rule of HR True" 139.0309 780894.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" 140.99162 137268.0 141.00285 65567.0 141.01048 108664.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" 151.03107 202825.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" 165.04663 986782.0 "Theoretical m/z 165.047103, Mass diff 0 (0 ppm), Formula C10H10Cl" 173.50876 86407.0 SCANNUMBER: 2459 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C13H15N3Cl2 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N INCHI: SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Penconazole RETENTION_TIME: 6.747501 PRECURSOR_MZ: 284.0724 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 102.04659 746383.0 "Theoretical m/z 102.04695, Mass diff 0 (0 ppm), Formula C8H6" 122.99965 1405085.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 137.01562 2859486.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 158.97626 62049868.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 172.99223 3885430.0 "Theoretical m/z 172.991932, Mass diff 0 (1.73 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CC, Annotation [C8H8Cl2-H]+, Rule of HR True" SCANNUMBER: 3131 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H17N3O2Cl2 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N INCHI: SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Propiconazole RETENTION_TIME: 6.999194 PRECURSOR_MZ: 342.0777 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 122.99965 303053.0 "Theoretical m/z 123.000153, Mass diff 0 (0 ppm), Formula C7H4Cl" 158.97626 24240670.0 "Theoretical m/z 158.976276, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 172.9556 1323126.0 "Theoretical m/z 172.955545, Mass diff 0 (0.32 ppm), SMILES ClC1=CC=C(C(Cl)=C1)CO, Annotation [C7H6Cl2O-3H]+, Rule of HR True" 186.97108 391981.0 "Theoretical m/z 186.9712, Mass diff 0 (0.64 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)C, Annotation [C8H8Cl2O-3H]+, Rule of HR True" 190.96622 431621.0 "Theoretical m/z 190.966114, Mass diff 0 (0.56 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(O)O, Annotation [C7H6Cl2O2-H]+, Rule of HR True" SCANNUMBER: 2993 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C16H22N3OCl INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N INCHI: SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Tebuconazole RETENTION_TIME: 6.933391 PRECURSOR_MZ: 308.1532 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 89.03882 78455.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 103.05439 150981.0 "Theoretical m/z 103.054223, Mass diff 0 (1.62 ppm), SMILES C=1C=CC(=CC1)CC, Annotation [C8H10-3H]+, Rule of HR True" 115.0543 806550.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 116.06211 1104744.0 "Theoretical m/z 116.0626, Mass diff 0 (0 ppm), Formula C9H8" 125.01532 7312966.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 129.07021 192428.0 "Theoretical m/z 129.070425, Mass diff 0 (0 ppm), Formula C10H9" 130.078 394675.0 133.06488 89665.0 "Theoretical m/z 133.06534, Mass diff 0 (0 ppm), Formula C9H9O" 137.01562 81241.0 "Theoretical m/z 137.015803, Mass diff 0 (0 ppm), Formula C8H6Cl" 139.0309 552019.0 "Theoretical m/z 139.030903, Mass diff 0 (0.02 ppm), SMILES ClC1=CC=C(C=C1)CC, Annotation [C8H9Cl-H]+, Rule of HR True" 143.06068 143813.0 "Theoretical m/z 143.060923, Mass diff 0 (0 ppm), Formula C9H7N2" 144.09352 109186.0 "Theoretical m/z 144.0939, Mass diff 0 (0 ppm), Formula C11H12" 151.03107 2225088.0 "Theoretical m/z 151.030908, Mass diff 0 (1.07 ppm), SMILES ClC1=CC=C(C=C1)CCC, Annotation [C9H11Cl-3H]+, Rule of HR True" 165.04663 474739.0 "Theoretical m/z 165.046548, Mass diff 0 (0.5 ppm), SMILES ClC1=CC=C(C=C1)CCCC, Annotation [C10H13Cl-3H]+, Rule of HR True" 179.0621 93619.0 "Theoretical m/z 179.062753, Mass diff 0 (0 ppm), Formula C11H12Cl" SCANNUMBER: 1845 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C13H11N3OCl2F4 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N INCHI: SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Tetraconazole RETENTION_TIME: 6.434036 PRECURSOR_MZ: 372.0302 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 6 115.05463 210733.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 149.01559 493803.0 "Theoretical m/z 149.015803, Mass diff 0 (0 ppm), Formula C9H6Cl" 150.02344 1143618.0 "Theoretical m/z 150.023428, Mass diff -0.001 (0 ppm), Formula C4H6ClFN3" 158.97679 15780315.0 "Theoretical m/z 158.976276, Mass diff 0.001 (3.23 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C, Annotation [C7H6Cl2-H]+, Rule of HR True" 176.96693 301907.0 "Theoretical m/z 176.967409, Mass diff 0 (0 ppm), Formula C7H4Cl2F" 184.99236 249943.0 "Theoretical m/z 184.991937, Mass diff 0 (2.29 ppm), SMILES ClC1=CC=C(C(Cl)=C1)C(C)C, Annotation [C9H10Cl2-3H]+, Rule of HR True" SCANNUMBER: 2640 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C15H15N3OClF3 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N INCHI: SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Triflumizole RETENTION_TIME: 6.821252 PRECURSOR_MZ: 346.094 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 278.05542 29552484.0 "Theoretical m/z 278.055408, Mass diff 0 (0.04 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=CCOCCC, Annotation [C12H13ClF3NO-H]+, Rule of HR True" 346.09351 955540.0 "Theoretical m/z 346.092848, Mass diff 0.001 (1.91 ppm), SMILES FC(F)(F)C1=CC(Cl)=CC=C1N=C(N2C=NC=C2)COCCC, Annotation [C15H15ClF3N3O+H]+, Rule of HR True" SCANNUMBER: 2549 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C17H20N3OCl INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N INCHI: SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Triticonazole RETENTION_TIME: 6.793731 PRECURSOR_MZ: 318.1369 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 59 89.03882 57349.0 "Theoretical m/z 89.038575, Mass diff 0 (2.75 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 91.05464 43853.0 "Theoretical m/z 91.054226, Mass diff 0 (4.55 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 95.04953 68354.0 "Theoretical m/z 95.04969, Mass diff 0 (0 ppm), Formula C6H7O" 95.08585 78735.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCC(C)(C)CC, Annotation [C7H16-5H]+, Rule of HR True" 105.04505 52373.0 "Theoretical m/z 105.045273, Mass diff 0 (0 ppm), Formula C6H5N2" 105.07019 44975.0 "Theoretical m/z 105.069876, Mass diff 0 (2.99 ppm), SMILES C=CC=1C=CC=CC1, Annotation [C8H8+H]+, Rule of HR True" 109.06509 75668.0 "Theoretical m/z 109.06534, Mass diff 0 (0 ppm), Formula C7H9O" 109.10148 51915.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES CC1CCCC1(C)C, Annotation [C8H16-3H]+, Rule of HR True" 113.01572 53023.0 "Theoretical m/z 113.015257, Mass diff 0 (4.1 ppm), SMILES ClC=1C=CC=CC1, Annotation [C6H5Cl+H]+, Rule of HR True" 115.05463 68376.0 "Theoretical m/z 115.054223, Mass diff 0 (3.53 ppm), SMILES C=1C=CC(=CC1)C=CC, Annotation [C9H10-3H]+, Rule of HR True" 123.0806 45319.0 "Theoretical m/z 123.080438, Mass diff 0 (1.32 ppm), SMILES OC1C(=C)CCC1(C)C, Annotation [C8H14O-3H]+, Rule of HR True" 124.08866 67815.0 "Theoretical m/z 124.088268, Mass diff 0 (3.16 ppm), SMILES OC1(C)CCCC1(C)C, Annotation [C8H16O-4H]+, Rule of HR False" 125.0157 4347652.0 "Theoretical m/z 125.015255, Mass diff 0 (3.56 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" 127.01254 310325.0 128.06239 303332.0 "Theoretical m/z 128.062054, Mass diff 0 (2.62 ppm), SMILES C=1C=CC(=CC1)C=CCC, Annotation [C10H12-4H]+, Rule of HR False" 130.078 46406.0 138.99483 44710.0 "Theoretical m/z 138.995067, Mass diff 0 (0 ppm), Formula C7H4ClO" 139.03134 105057.0 "Theoretical m/z 139.030897, Mass diff 0 (3.19 ppm), SMILES ClC1=CC=C(C=C)C=C1, Annotation [C8H7Cl+H]+, Rule of HR True" 141.0033 76537.0 141.01048 71845.0 "Theoretical m/z 141.010717, Mass diff 0 (0 ppm), Formula C7H6ClO" 141.07028 162099.0 "Theoretical m/z 141.070425, Mass diff 0 (0 ppm), Formula C11H9" 142.07797 64263.0 145.0649 84426.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 149.01559 164192.0 "Theoretical m/z 149.015252, Mass diff 0 (2.27 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-3H]+, Rule of HR True" 150.97079 108504.0 151.01263 78052.0 151.03107 81877.0 "Theoretical m/z 151.030903, Mass diff 0 (1.11 ppm), SMILES ClC1=CC=C(C=C1)C=CC, Annotation [C9H9Cl-H]+, Rule of HR True" 152.0202 168874.0 152.06247 59642.0 153.06992 138585.0 "Theoretical m/z 153.070425, Mass diff 0 (0 ppm), Formula C12H9" 154.07816 168480.0 155.00728 52088.0 155.06064 174636.0 "Theoretical m/z 155.060923, Mass diff 0 (0 ppm), Formula C10H7N2" 155.07307 63253.0 "Theoretical m/z 155.073499, Mass diff 0 (0 ppm), Formula C11H9N" 155.08603 105852.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" 156.09389 497246.0 160.97346 52002.0 161.97681 59631.0 162.0233 93274.0 162.97058 1449389.0 "Theoretical m/z 162.969915, Mass diff -0.001 (0 ppm), Formula C7ClN2O" 163.0309 743940.0 "Theoretical m/z 163.030908, Mass diff 0 (0.05 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-3H]+, Rule of HR True" 165.04663 51233.0 "Theoretical m/z 165.046558, Mass diff 0 (0.44 ppm), SMILES ClC1=CC=C(C=C1)C=CCC, Annotation [C10H11Cl-H]+, Rule of HR True" 165.06996 567265.0 "Theoretical m/z 165.070425, Mass diff 0 (0 ppm), Formula C13H9" 166.07343 191274.0 167.0768 126513.0 167.08606 45824.0 "Theoretical m/z 167.086075, Mass diff -0.001 (0 ppm), Formula C13H11" 174.97041 93433.0 "Theoretical m/z 174.969915, Mass diff -0.001 (0 ppm), Formula C8ClN2O" 175.0313 553302.0 "Theoretical m/z 175.030898, Mass diff 0 (2.3 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-5H]+, Rule of HR True" 176.03931 76155.0 177.04655 73758.0 "Theoretical m/z 177.046548, Mass diff 0 (0.01 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CC, Annotation [C11H13Cl-3H]+, Rule of HR True" 178.96568 128779.0 181.10179 157033.0 "Theoretical m/z 181.10118, Mass diff 0.001 (3.37 ppm), SMILES C=1C=CC(=CC1)C=C2CCC(C)(C)C2, Annotation [C14H18-5H]+, Rule of HR True" 185.07611 76498.0 188.98663 142622.0 189.04662 686868.0 "Theoretical m/z 189.046554, Mass diff 0 (0.35 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-5H]+, Rule of HR True" 189.05568 66741.0 190.04179 48399.0 "Theoretical m/z 190.041808, Mass diff 0 (0.1 ppm), SMILES ClC1=CC=C(C=C1)C=C(C)CCN, Annotation [C11H14ClN-5H]+, Rule of HR True" 191.06258 581232.0 "Theoretical m/z 191.062204, Mass diff 0 (1.97 ppm), SMILES ClC1=CC=C(C=C1)C=CCCCC, Annotation [C12H15Cl-3H]+, Rule of HR True" 196.12456 74697.0 SCANNUMBER: 3229 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C43H69NO10 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N INCHI: SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Spinetoram L RETENTION_TIME: 6.970665 PRECURSOR_MZ: 760.5021 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 21 85.06505 76410.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" 87.04429 159491.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" 95.04928 101292.0 "Theoretical m/z 95.049144, Mass diff 0 (1.43 ppm), SMILES O=CC1=CCCC1, Annotation [C6H8O-H]+, Rule of HR True" 97.06514 990457.0 "Theoretical m/z 97.064788, Mass diff 0 (3.63 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" 98.09655 3217928.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" 99.04415 293676.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" 99.08067 604833.0 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" 101.06004 88798.0 "Theoretical m/z 101.059709, Mass diff 0 (3.28 ppm), SMILES O(C)CCOCC, Annotation [C5H12O2-3H]+, Rule of HR True" 111.04435 94328.0 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" 115.0755 369305.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" 124.11241 164399.0 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" 125.05997 306356.0 "Theoretical m/z 125.059703, Mass diff 0 (2.13 ppm), SMILES O=C(O)CC1C=CCC1, Annotation [C7H10O2-H]+, Rule of HR True" 127.07556 185334.0 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" 142.12299 6861919.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" 157.08623 113064.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" 160.13321 150610.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" 169.10155 133452.0 "Theoretical m/z 169.10118, Mass diff 0 (2.19 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1, Annotation [C13H18-5H]+, Rule of HR True" 173.50752 93996.0 183.11732 117521.0 "Theoretical m/z 183.11682, Mass diff 0 (2.73 ppm), SMILES C1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C14H20-5H]+, Rule of HR True" 211.11166 121662.0 "Theoretical m/z 211.111739, Mass diff 0 (0.38 ppm), SMILES O=CC1=CC2C(C=C(C)C3CCCC23)C1C, Annotation [C15H20O-5H]+, Rule of HR True" 213.09132 89441.0 "Theoretical m/z 213.091003, Mass diff 0 (1.49 ppm), SMILES O=CC1=CC2C(C=C(C)C3CC(O)CC23)C1, Annotation [C14H18O2-5H]+, Rule of HR True" SCANNUMBER: 3373 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C49H75NO13 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N INCHI: SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Emamectin benzoate RETENTION_TIME: 6.999389 PRECURSOR_MZ: 886.5328 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 11 95.04928 292923.0 "Theoretical m/z 95.049142, Mass diff 0 (1.45 ppm), SMILES O1CC=CC(C)C1, Annotation [C6H10O-3H]+, Rule of HR True" 98.06031 268499.0 "Theoretical m/z 98.060589, Mass diff 0 (0 ppm), Formula C5H8NO" 108.08107 688810.0 "Theoretical m/z 108.081324, Mass diff 0 (0 ppm), Formula C7H10N" 109.10148 229513.0 "Theoretical m/z 109.101175, Mass diff 0 (2.8 ppm), SMILES C=CCCC(C)CC, Annotation [C8H16-3H]+, Rule of HR True" 114.0916 233366.0 "Theoretical m/z 114.09134, Mass diff 0 (2.28 ppm), SMILES O(C)CC(NC)CC, Annotation [C6H15NO-3H]+, Rule of HR True" 119.08569 201386.0 "Theoretical m/z 119.086075, Mass diff 0 (0 ppm), Formula C9H11" 123.11689 375128.0 "Theoretical m/z 123.11683, Mass diff 0 (0.49 ppm), SMILES C=CC(C)CC(C)CC, Annotation [C9H18-3H]+, Rule of HR True" 126.09174 1876739.0 "Theoretical m/z 126.091889, Mass diff 0 (0 ppm), Formula C7H12NO" 140.10709 213152.0 "Theoretical m/z 140.107539, Mass diff 0 (0 ppm), Formula C8H14NO" 158.11794 18414448.0 "Theoretical m/z 158.117557, Mass diff 0 (2.42 ppm), SMILES O(C)C1CCOC(C)C1NC, Annotation [C8H17NO2-H]+, Rule of HR True" 173.50876 230972.0 SCANNUMBER: 1283 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C20H33NO INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N INCHI: SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Fenpropimorph RETENTION_TIME: 4.613603 PRECURSOR_MZ: 304.2642 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 14 91.05441 1025363.0 "Theoretical m/z 91.054226, Mass diff 0 (2.03 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-H]+, Rule of HR True" 98.09655 5764430.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(CCC)CCC, Annotation [C6H15N-3H]+, Rule of HR True" 102.09142 427096.0 "Theoretical m/z 102.091343, Mass diff 0 (0.76 ppm), SMILES OC(C)CN(C)C, Annotation [C5H13NO-H]+, Rule of HR True" 105.0699 3838997.0 "Theoretical m/z 105.070425, Mass diff 0 (0 ppm), Formula C8H9" 107.08563 608609.0 "Theoretical m/z 107.086075, Mass diff 0 (0 ppm), Formula C8H11" 116.10709 2962134.0 "Theoretical m/z 116.106993, Mass diff 0 (0.84 ppm), SMILES O1CCN(C)CC1C, Annotation [C6H13NO+H]+, Rule of HR True" 117.06997 1187727.0 "Theoretical m/z 117.069879, Mass diff 0 (0.78 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-3H]+, Rule of HR True" 119.08569 5923314.0 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=CC(=CC1)CCC, Annotation [C9H12-H]+, Rule of HR True" 130.1226 4460902.0 "Theoretical m/z 130.122633, Mass diff 0 (0.25 ppm), SMILES O1C(C)CN(C)CC1C, Annotation [C7H15NO+H]+, Rule of HR True" 132.09351 5501752.0 "Theoretical m/z 132.093344, Mass diff 0 (1.26 ppm), SMILES C=1C=CC(=CC1)C(C)(C)C, Annotation [C10H14-2H]+, Rule of HR False" 145.10147 350602.0 "Theoretical m/z 145.101725, Mass diff 0 (0 ppm), Formula C11H13" 147.11678 29169826.0 "Theoretical m/z 147.116825, Mass diff 0 (0.3 ppm), SMILES C=1C=C(C=CC1C)C(C)(C)C, Annotation [C11H16-H]+, Rule of HR True" 161.13254 881881.0 "Theoretical m/z 161.13248, Mass diff 0 (0.37 ppm), SMILES C=1C=C(C=CC1CC)C(C)(C)C, Annotation [C12H18-H]+, Rule of HR True" 304.26379 2555976.0 "Theoretical m/z 304.263502, Mass diff 0 (0.95 ppm), SMILES O1C(C)CN(CC1C)CC(C)CC2=CC=C(C=C2)C(C)(C)C, Annotation [C20H33NO+H]+, Rule of HR True" SCANNUMBER: 4501 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C21H24O4Cl2 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N INCHI: SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Spirodiclofen RETENTION_TIME: 7.279784 PRECURSOR_MZ: 411.1127 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 313.03357 548684.0 313.03952 12618725.0 "Theoretical m/z 313.039289, Mass diff 0 (0.74 ppm), SMILES O=C1OC2(C(O)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C15H14Cl2O3+H]+, Rule of HR True" 411.11246 2380661.0 "Theoretical m/z 411.11244, Mass diff 0 (0.05 ppm), SMILES O=C1OC2(C(OC(=O)C(C)(C)CC)=C1C=3C=C(Cl)C=C(Cl)C3)CCCCC2, Annotation [C21H24Cl2O4+H]+, Rule of HR True" SCANNUMBER: 2899 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C41H65NO10 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N INCHI: SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Spinosad RETENTION_TIME: 6.884336 PRECURSOR_MZ: 732.4695 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 24 85.06505 290872.0 "Theoretical m/z 85.06479, Mass diff 0 (3.06 ppm), SMILES OC(CC)CC, Annotation [C5H12O-3H]+, Rule of HR True" 95.08585 281431.0 "Theoretical m/z 95.085525, Mass diff 0 (3.42 ppm), SMILES CCCCCCC, Annotation [C7H16-5H]+, Rule of HR True" 97.06514 4107321.0 "Theoretical m/z 97.06479, Mass diff 0 (3.6 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-3H]+, Rule of HR True" 98.09655 11811636.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" 99.04415 1980639.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" 99.08067 1702591.0 "Theoretical m/z 99.08044, Mass diff 0 (2.32 ppm), SMILES O1CCCCC1C, Annotation [C6H12O-H]+, Rule of HR True" 101.05976 1777858.0 "Theoretical m/z 101.059703, Mass diff 0 (0.56 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-H]+, Rule of HR True" 113.05991 355791.0 "Theoretical m/z 113.059709, Mass diff 0 (1.78 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-3H]+, Rule of HR True" 115.0755 428942.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES OC1OC(C)CCC1, Annotation [C6H12O2-H]+, Rule of HR True" 124.11241 549097.0 "Theoretical m/z 124.112075, Mass diff 0 (2.7 ppm), SMILES N(C)(C)C(CC)CCC, Annotation [C8H19N-5H]+, Rule of HR True" 125.05997 1372437.0 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES O(C)C1OC(C)CCC1, Annotation [C7H14O2-5H]+, Rule of HR True" 129.09106 504378.0 "Theoretical m/z 129.091007, Mass diff 0 (0.41 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-H]+, Rule of HR True" 142.12299 24420248.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" 145.08598 799808.0 "Theoretical m/z 145.085926, Mass diff 0 (0.37 ppm), SMILES O=CC(C)COCOCC, Annotation [C7H14O3-H]+, Rule of HR True" 155.08551 1085827.0 "Theoretical m/z 155.086075, Mass diff 0 (0 ppm), Formula C12H11" 157.08623 650576.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O=COC(CC)CCCCO, Annotation [C8H16O3-3H]+, Rule of HR True" 160.13321 457492.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" 169.10155 538427.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" 173.50937 310025.0 183.08075 246373.0 "Theoretical m/z 183.080449, Mass diff 0 (1.64 ppm), SMILES O=C(C1=CC2CC(C=CC2C1)C)CC, Annotation [C13H18O-7H]+, Rule of HR True" 197.09599 753984.0 "Theoretical m/z 197.096089, Mass diff 0 (0.5 ppm), SMILES O=C(C1=CC2C(C=CC(C)C2C)C1)CC, Annotation [C14H20O-7H]+, Rule of HR True" 199.07574 416158.0 "Theoretical m/z 199.075905, Mass diff 0 (0 ppm), Formula C13H11O2" 201.0916 354498.0 "Theoretical m/z 201.091008, Mass diff 0.001 (2.94 ppm), SMILES O=C(OC(C)CC)CC1C=CCC1C=C, Annotation [C13H20O2-7H]+, Rule of HR True" 225.09103 339682.0 "Theoretical m/z 225.091008, Mass diff 0 (0.1 ppm), SMILES O=CCC1C(=CC2CC(C=CC21)C)C(=O)CC, Annotation [C15H20O2-7H]+, Rule of HR True" SCANNUMBER: 1978 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C21H27NO5 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N INCHI: SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Spirotetramat RETENTION_TIME: 6.637813 PRECURSOR_MZ: 374.1972 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 25 117.07031 3145654.0 "Theoretical m/z 117.069879, Mass diff 0 (3.68 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-3H]+, Rule of HR True" 119.08569 1788706.0 "Theoretical m/z 119.085529, Mass diff 0 (1.35 ppm), SMILES C=1C=C(C(=CC1C)C)C, Annotation [C9H12-H]+, Rule of HR True" 131.08598 559926.0 "Theoretical m/z 131.085529, Mass diff 0 (3.44 ppm), SMILES C=CC1=CC(=CC=C1C)C, Annotation [C10H12-H]+, Rule of HR True" 143.08594 1443391.0 "Theoretical m/z 143.085519, Mass diff 0 (2.94 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-3H]+, Rule of HR True" 145.06535 755443.0 "Theoretical m/z 145.064798, Mass diff 0.001 (3.81 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-3H]+, Rule of HR True" 145.10147 3741174.0 "Theoretical m/z 145.101169, Mass diff 0 (2.07 ppm), SMILES C=C(C1=CC(=CC=C1C)C)C, Annotation [C11H14-H]+, Rule of HR True" 147.08087 660014.0 "Theoretical m/z 147.080448, Mass diff 0 (2.87 ppm), SMILES OC=CC1=CC(=CC=C1C)C, Annotation [C10H12O-H]+, Rule of HR True" 155.08603 1939864.0 "Theoretical m/z 155.086075, Mass diff -0.001 (0 ppm), Formula C12H11" 157.10155 488130.0 "Theoretical m/z 157.101725, Mass diff 0 (0 ppm), Formula C12H13" 160.11253 518572.0 "Theoretical m/z 160.112074, Mass diff 0 (2.85 ppm), SMILES N=CC(=C)C1=CC(=CC=C1C)C, Annotation [C11H13N+H]+, Rule of HR True" 169.10155 615151.0 "Theoretical m/z 169.101725, Mass diff 0 (0 ppm), Formula C13H13" 173.06003 2045691.0 "Theoretical m/z 173.059701, Mass diff 0 (1.9 ppm), SMILES O=COC=CC1=CC(=CC=C1C)C, Annotation [C11H12O2-3H]+, Rule of HR True" 173.09608 1047769.0 "Theoretical m/z 173.09664, Mass diff 0 (0 ppm), Formula C12H13O" 182.10933 614118.0 183.11732 922964.0 "Theoretical m/z 183.117375, Mass diff 0 (0 ppm), Formula C14H15" 188.10699 1101991.0 "Theoretical m/z 188.106993, Mass diff 0 (0.01 ppm), SMILES OC1=NCC=C1C=2C=C(C=CC2C)C, Annotation [C12H13NO+H]+, Rule of HR True" 192.09375 469162.0 197.13313 1231311.0 "Theoretical m/z 197.133026, Mass diff -0.001 (0 ppm), Formula C15H17" 207.11739 667038.0 "Theoretical m/z 207.117375, Mass diff -0.001 (0 ppm), Formula C16H15" 216.10236 45921764.0 "Theoretical m/z 216.101902, Mass diff 0 (2.12 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)C, Annotation [C13H15NO2-H]+, Rule of HR True" 225.12729 615992.0 "Theoretical m/z 225.12794, Mass diff 0 (0 ppm), Formula C16H17O" 244.13345 5845476.0 "Theoretical m/z 244.133213, Mass diff 0 (0.97 ppm), SMILES OC1=NC(C(O)=C1C2=CC(=CC=C2C)C)(C)CC, Annotation [C15H19NO2-H]+, Rule of HR True" 253.12317 483222.0 "Theoretical m/z 253.122855, Mass diff -0.001 (0 ppm), Formula C17H17O2" 270.14972 5260680.0 "Theoretical m/z 270.148858, Mass diff 0.001 (3.19 ppm), SMILES OC1=NC(C=C1C=2C=C(C=CC2C)C)CCC(OC)C, Annotation [C17H23NO2-3H]+, Rule of HR True" 302.17508 467268.0 "Theoretical m/z 302.175062, Mass diff 0 (0.06 ppm), SMILES OC1=NC2(C(O)=C1C3=CC(=CC=C3C)C)CCC(OC)CC2, Annotation [C18H23NO3+H]+, Rule of HR True" SCANNUMBER: 2785 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C42H69NO10 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N INCHI: SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Spinetoram J RETENTION_TIME: 6.875065 PRECURSOR_MZ: 748.4996 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 19 87.04429 367892.0 "Theoretical m/z 87.044056, Mass diff 0 (2.69 ppm), SMILES O=COCCC, Annotation [C4H8O2-H]+, Rule of HR True" 95.04928 288081.0 "Theoretical m/z 95.04914, Mass diff 0 (1.47 ppm), SMILES OC1CCC(C)C1, Annotation [C6H12O-5H]+, Rule of HR True" 97.06488 2777411.0 "Theoretical m/z 97.064788, Mass diff 0 (0.95 ppm), SMILES O(CC)CCCC, Annotation [C6H14O-5H]+, Rule of HR True" 98.09655 8992013.0 "Theoretical m/z 98.096422, Mass diff 0 (1.31 ppm), SMILES N(C)(C)C(C)CC, Annotation [C6H15N-3H]+, Rule of HR True" 99.04415 801171.0 "Theoretical m/z 99.044053, Mass diff 0 (0.98 ppm), SMILES O=C(OCCC)C, Annotation [C5H10O2-3H]+, Rule of HR True" 99.08067 1598443.0 "Theoretical m/z 99.080438, Mass diff 0 (2.34 ppm), SMILES OC(CC)CCC, Annotation [C6H14O-3H]+, Rule of HR True" 111.04435 203657.0 "Theoretical m/z 111.044057, Mass diff 0 (2.64 ppm), SMILES O(COC(C)C)CC, Annotation [C6H14O2-7H]+, Rule of HR True" 115.0755 975367.0 "Theoretical m/z 115.075359, Mass diff 0 (1.23 ppm), SMILES O=C(OC(C)CC)C, Annotation [C6H12O2-H]+, Rule of HR True" 124.11241 446241.0 "Theoretical m/z 124.112624, Mass diff 0 (0 ppm), Formula C8H14N" 125.05997 894301.0 "Theoretical m/z 125.059707, Mass diff 0 (2.11 ppm), SMILES OCOC1CCC(C)C1, Annotation [C7H14O2-5H]+, Rule of HR True" 127.07556 507677.0 "Theoretical m/z 127.075357, Mass diff 0 (1.6 ppm), SMILES O=C(OC(CC)CC)C, Annotation [C7H14O2-3H]+, Rule of HR True" 142.12299 18851726.0 "Theoretical m/z 142.122638, Mass diff 0 (2.47 ppm), SMILES O1CCCC(N(C)C)C1C, Annotation [C8H17NO-H]+, Rule of HR True" 157.08623 430463.0 "Theoretical m/z 157.085916, Mass diff 0 (2 ppm), SMILES O(C)C1COC(C)C(OC)C1, Annotation [C8H16O3-3H]+, Rule of HR True" 157.10155 1058798.0 "Theoretical m/z 157.10118, Mass diff 0 (2.35 ppm), SMILES C1=CC2C(C1)CCC3CCCC32, Annotation [C12H18-5H]+, Rule of HR True" 160.13321 524113.0 "Theoretical m/z 160.133207, Mass diff 0 (0.02 ppm), SMILES OC1OC(C)C(N(C)C)CC1, Annotation [C8H17NO2+H]+, Rule of HR True" 171.11707 230127.0 "Theoretical m/z 171.11682, Mass diff 0 (1.46 ppm), SMILES C1=CC2C(CCC3CCCC23)C1C, Annotation [C13H20-5H]+, Rule of HR True" 199.11194 246050.0 "Theoretical m/z 199.111739, Mass diff 0 (1.01 ppm), SMILES O=CC1=CC2C(CCC3CCCC23)C1C, Annotation [C14H20O-5H]+, Rule of HR True" 203.10715 581698.0 "Theoretical m/z 203.106653, Mass diff 0 (2.45 ppm), SMILES O=CC1=CC2C(C1)CCC3CC(O)CC23, Annotation [C13H18O2-3H]+, Rule of HR True" 217.12222 236328.0 "Theoretical m/z 217.122308, Mass diff 0 (0.41 ppm), SMILES O=CC1=CC2C(CCC3CC(O)CC23)C1C, Annotation [C14H20O2-3H]+, Rule of HR True" SCANNUMBER: 1646 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C25H24N4F6 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N INCHI: SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Hydramethylnon RETENTION_TIME: 6.67979 PRECURSOR_MZ: 495.1986 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 48 86.09703 592073.0 "Theoretical m/z 86.096974, Mass diff -0.001 (0 ppm), Formula C5H12N" 97.07668 1102254.0 "Theoretical m/z 97.076573, Mass diff -0.001 (0 ppm), Formula C5H9N2" 102.04713 162761.0 "Theoretical m/z 102.04695, Mass diff -0.001 (0 ppm), Formula C8H6" 109.07671 152336.0 "Theoretical m/z 109.076573, Mass diff -0.001 (0 ppm), Formula C6H9N2" 111.09241 210434.0 "Theoretical m/z 111.092223, Mass diff -0.001 (0 ppm), Formula C6H11N2" 112.08799 1438576.0 "Theoretical m/z 112.087472, Mass diff -0.001 (0 ppm), Formula C5H10N3" 112.1001 1334338.0 113.10799 1043525.0 "Theoretical m/z 113.107873, Mass diff -0.001 (0 ppm), Formula C6H13N2" 126.10352 2018271.0 "Theoretical m/z 126.103122, Mass diff -0.001 (0 ppm), Formula C6H12N3" 127.11132 687935.0 128.1188 2868988.0 "Theoretical m/z 128.118223, Mass diff 0.001 (4.5 ppm), SMILES N1=C(N)NCC(C)(C)C1, Annotation [C6H13N3+H]+, Rule of HR True" 151.03604 3123530.0 "Theoretical m/z 151.035379, Mass diff 0.001 (4.38 ppm), SMILES FC(F)C1=CC=C(C=C)C=C1, Annotation [C9H8F2-3H]+, Rule of HR True" 153.11414 318101.0 "Theoretical m/z 153.113468, Mass diff 0.001 (4.39 ppm), SMILES N(=C)NC1=NCC(C)(C)CN1, Annotation [C7H14N4-H]+, Rule of HR True" 159.04243 1900688.0 "Theoretical m/z 159.04216, Mass diff -0.001 (0 ppm), Formula C8H6F3" 163.12367 266550.0 "Theoretical m/z 163.123523, Mass diff -0.001 (0 ppm), Formula C10H15N2" 169.04726 264978.0 171.04259 9972201.0 "Theoretical m/z 171.04216, Mass diff -0.001 (0 ppm), Formula C9H6F3" 178.04718 949330.0 "Theoretical m/z 178.046831, Mass diff -0.001 (0 ppm), Formula C10H6F2N" 183.04219 978938.0 "Theoretical m/z 183.04162, Mass diff 0.001 (3.12 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CC, Annotation [C10H9F3-3H]+, Rule of HR True" 196.0376 218268.0 "Theoretical m/z 196.036859, Mass diff 0.001 (3.78 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=N)C=C1, Annotation [C10H8F3N-3H]+, Rule of HR True" 198.05374 693364.0 "Theoretical m/z 198.053059, Mass diff -0.001 (0 ppm), Formula C10H7F3N" 209.05803 231723.0 "Theoretical m/z 209.05726, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=C1)C=CCC=C, Annotation [C12H11F3-3H]+, Rule of HR True" 213.06461 1076938.0 "Theoretical m/z 213.063958, Mass diff -0.001 (0 ppm), Formula C10H8F3N2" 214.04874 274804.0 218.05339 138241.0 "Theoretical m/z 218.052979, Mass diff -0.001 (0 ppm), Formula C11H6F2N3" 223.04858 173264.0 "Theoretical m/z 223.047759, Mass diff 0.001 (3.68 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC)C=C1, Annotation [C11H11F3N2-5H]+, Rule of HR True" 225.06474 1428863.0 "Theoretical m/z 225.063958, Mass diff -0.001 (0 ppm), Formula C11H8F3N2" 238.05968 4320120.0 "Theoretical m/z 238.058664, Mass diff 0.001 (4.27 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC=N)C=C1, Annotation [C11H10F3N3-3H]+, Rule of HR True" 239.08025 155000.0 "Theoretical m/z 239.079059, Mass diff 0.001 (4.98 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NN)C=C)C=C1, Annotation [C12H11F3N2-H]+, Rule of HR True" 247.08057 319312.0 "Theoretical m/z 247.079528, Mass diff -0.002 (0 ppm), Formula C12H9F2N4" 253.14586 318558.0 "Theoretical m/z 253.144769, Mass diff 0.001 (4.31 ppm), SMILES N(=CC=CC=1C=CC=CC1)NC2=NCC(C)(C)CN2, Annotation [C15H20N4-3H]+, Rule of HR True" 255.08643 272181.0 "Theoretical m/z 255.085193, Mass diff 0.001 (4.85 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)N)C=C1, Annotation [C11H11F3N4-H]+, Rule of HR True" 267.08603 1563035.0 "Theoretical m/z 267.085199, Mass diff 0.001 (3.11 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC(=N)NC)C=C1, Annotation [C12H13F3N4-3H]+, Rule of HR True" 270.13541 250539.0 281.12677 392614.0 "Theoretical m/z 281.126558, Mass diff -0.001 (0 ppm), Formula C15H16F3N2" 295.14307 440522.0 "Theoretical m/z 295.142208, Mass diff -0.001 (0 ppm), Formula C16H18F3N2" 298.08517 500719.0 "Theoretical m/z 298.083825, Mass diff 0.001 (4.51 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=N)C=CC=2C=CC=CC2)C=C1, Annotation [C18H14F3N-3H]+, Rule of HR True" 298.15424 170519.0 "Theoretical m/z 298.153107, Mass diff -0.002 (0 ppm), Formula C15H19F3N3" 299.09323 317366.0 "Theoretical m/z 299.091984, Mass diff -0.002 (0 ppm), Formula C13H11F4N4" 307.14276 192450.0 "Theoretical m/z 307.142208, Mass diff -0.001 (0 ppm), Formula C17H18F3N2" 323.14941 13337730.0 "Theoretical m/z 323.147815, Mass diff 0.002 (4.93 ppm), SMILES FC(F)(F)C1=CC=C(C=CC=NNC2=NCC(C)(C)CN2)C=C1, Annotation [C16H19F3N4-H]+, Rule of HR True" 328.07541 186287.0 "Theoretical m/z 328.074937, Mass diff -0.001 (0 ppm), Formula C19H10F4N" 334.15344 701456.0 "Theoretical m/z 334.152551, Mass diff 0.001 (2.66 ppm), SMILES FC(F)(F)C1=CC=C(C=CC(=NNC=NCC(C)(C)C)C=C)C=C1, Annotation [C18H22F3N3-3H]+, Rule of HR True" 348.08228 404641.0 "Theoretical m/z 348.080621, Mass diff 0.002 (4.77 ppm), SMILES FC(F)C1=CC=C(C=CC(=N)C=CC2=CC=C(C=C2)C(F)(F)F)C=C1, Annotation [C19H14F5N-3H]+, Rule of HR True" 353.0658 262110.0 366.07346 193709.0 "Theoretical m/z 366.071744, Mass diff -0.002 (0 ppm), Formula C19H10F6N" 368.08932 5815862.0 495.20059 2433116.0 "Theoretical m/z 495.198341, Mass diff -0.003 (0 ppm), Formula C25H25F6N4" SCANNUMBER: 742 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H16N2O2 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N INCHI: SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Aminocarb_1 RETENTION_TIME: 0.8035756 PRECURSOR_MZ: 209.129 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 120.05733 176701.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" 122.06016 1917070.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" 136.07611 928093.0 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" 137.08363 8823033.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" 152.10725 186336.0 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" SCANNUMBER: 1198 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H16N2O2 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N INCHI: SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Aminocarb_2 RETENTION_TIME: 1.13997 PRECURSOR_MZ: 209.129 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 120.05733 247123.0 "Theoretical m/z 120.056967, Mass diff 0 (3.02 ppm), SMILES O(C1=CC=CC(=C1)C)C, Annotation [C8H10O-2H]+, Rule of HR False" 122.06016 2666029.0 "Theoretical m/z 122.060589, Mass diff 0 (0 ppm), Formula C7H8NO" 136.07611 1253139.0 "Theoretical m/z 136.075687, Mass diff 0 (3.11 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO-H]+, Rule of HR True" 137.08363 12201258.0 "Theoretical m/z 137.083512, Mass diff 0 (0.86 ppm), SMILES OC1=CC=C(C=C1)N(C)C, Annotation [C8H11NO]+, Rule of HR False" 152.10725 242082.0 "Theoretical m/z 152.106993, Mass diff 0 (1.69 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO+H]+, Rule of HR True" SCANNUMBER: 687 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H20N2O2 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N INCHI: SMILES: CCCOC(=NCCCN(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Propamocarb_1 RETENTION_TIME: 0.7535679 PRECURSOR_MZ: 189.1603 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 86.0966 201548.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" 102.05516 5038638.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" SCANNUMBER: 1108 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C9H20N2O2 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N INCHI: SMILES: CCCOC(=NCCCN(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Propamocarb_2 RETENTION_TIME: 1.081971 PRECURSOR_MZ: 189.1603 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 86.0966 107829.0 "Theoretical m/z 86.096424, Mass diff 0 (2.05 ppm), SMILES N(C)(C)CCC, Annotation [C5H13N-H]+, Rule of HR True" 102.05516 2507023.0 "Theoretical m/z 102.054958, Mass diff 0 (1.98 ppm), SMILES N=C(O)OCCC, Annotation [C4H9NO2-H]+, Rule of HR True" SCANNUMBER: 711 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H15N3O2 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N INCHI: SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Formetanate_1 RETENTION_TIME: 0.7730471 PRECURSOR_MZ: 222.1239 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 13 93.03365 1796.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 107.04935 1981.0 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" 111.04435 82262.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 118.04142 1927.0 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" 120.04462 150907.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" 121.03984 67610.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" 122.06016 5909.0 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" 122.75254 1678.0 150.98424 1930.0 165.1024 143887.0 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" 173.50876 2616.0 200.05632 2056.0 208.52768 2170.0 SCANNUMBER: 1161 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C11H15N3O2 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N INCHI: SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Formetanate_2 RETENTION_TIME: 1.13043 PRECURSOR_MZ: 222.1239 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 15 91.05441 6330.0 "Theoretical m/z 91.054775, Mass diff 0 (0 ppm), Formula C7H7" 93.03365 27201.0 "Theoretical m/z 93.033489, Mass diff 0 (1.73 ppm), SMILES OC=1C=CC=CC1, Annotation [C6H6O-H]+, Rule of HR True" 107.04935 4024.0 "Theoretical m/z 107.049144, Mass diff 0 (1.92 ppm), SMILES O(C=1C=CC=CC1)C, Annotation [C7H8O-H]+, Rule of HR True" 111.04435 131558.0 "Theoretical m/z 111.044604, Mass diff 0 (0 ppm), Formula C6H7O2" 115.05429 3711.0 "Theoretical m/z 115.054775, Mass diff 0 (0 ppm), Formula C9H7" 117.06996 5571.0 "Theoretical m/z 117.070425, Mass diff 0 (0 ppm), Formula C9H9" 118.04177 4476.0 "Theoretical m/z 118.041865, Mass diff 0 (0 ppm), Formula C8H6O" 120.04462 274740.0 "Theoretical m/z 120.044391, Mass diff 0 (1.91 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO-H]+, Rule of HR True" 121.03984 113412.0 "Theoretical m/z 121.040188, Mass diff 0 (0 ppm), Formula C6H5N2O" 122.06016 7843.0 "Theoretical m/z 122.060041, Mass diff 0 (0.97 ppm), SMILES OC1=CC=CC(N=C)=C1, Annotation [C7H7NO+H]+, Rule of HR True" 124.07605 4049.0 "Theoretical m/z 124.075689, Mass diff 0 (2.91 ppm), SMILES O(C1=CC=CC(N)=C1)C, Annotation [C7H9NO+H]+, Rule of HR True" 135.04427 4178.0 "Theoretical m/z 135.044604, Mass diff 0 (0 ppm), Formula C8H7O2" 145.06488 3067.0 "Theoretical m/z 145.06534, Mass diff 0 (0 ppm), Formula C10H9O" 164.95049 3848.0 165.1024 263802.0 "Theoretical m/z 165.102232, Mass diff 0 (1.02 ppm), SMILES OC1=CC=CC(N=CN(C)C)=C1, Annotation [C9H12N2O+H]+, Rule of HR True" SCANNUMBER: 1328 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C12H18N2O2 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N INCHI: SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Mexacarbate RETENTION_TIME: 1.682191 PRECURSOR_MZ: 223.1443 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 134.07283 2632951.0 "Theoretical m/z 134.072623, Mass diff 0 (1.55 ppm), SMILES O(C=1C=C(C=C(C1)C)C)C, Annotation [C9H12O-2H]+, Rule of HR False" 136.07611 26036728.0 "Theoretical m/z 136.076239, Mass diff 0 (0 ppm), Formula C8H10NO" 150.092 1572118.0 "Theoretical m/z 150.091343, Mass diff 0.001 (4.38 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO-H]+, Rule of HR True" 151.09932 54847764.0 "Theoretical m/z 151.099168, Mass diff 0 (1.01 ppm), SMILES OC1=CC=C(C(=C1)C)N(C)C, Annotation [C9H13NO]+, Rule of HR False" 166.12282 1541928.0 "Theoretical m/z 166.122633, Mass diff 0 (1.13 ppm), SMILES OC=1C=C(C(=C(C1)C)N(C)C)C, Annotation [C10H15NO+H]+, Rule of HR True" SCANNUMBER: 3999 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C19H21N2OCl INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N INCHI: SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Monceren RETENTION_TIME: 7.14553 PRECURSOR_MZ: 329.1426 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 5 89.03881 550831.0 "Theoretical m/z 89.038575, Mass diff 0 (2.63 ppm), SMILES C=1C=CC(=CC1)C, Annotation [C7H8-3H]+, Rule of HR True" 94.06543 635265.0 "Theoretical m/z 94.065123, Mass diff 0 (3.27 ppm), SMILES NC=1C=CC=CC1, Annotation [C6H7N+H]+, Rule of HR True" 106.06545 446416.0 "Theoretical m/z 106.065123, Mass diff 0 (3.09 ppm), SMILES N(=C)C=1C=CC=CC1, Annotation [C7H7N+H]+, Rule of HR True" 125.01307 512150.0 125.01532 37442116.0 "Theoretical m/z 125.015255, Mass diff 0 (0.52 ppm), SMILES ClC1=CC=C(C=C1)C, Annotation [C7H7Cl-H]+, Rule of HR True" SCANNUMBER: 2271 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C16H16N2O4 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N INCHI: SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Desmedipham RETENTION_TIME: 6.430396 PRECURSOR_MZ: 301.1192 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 3 136.03947 1773399.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" 154.04993 1002798.0 "Theoretical m/z 154.049864, Mass diff 0 (0.43 ppm), SMILES OC(O)=NC=1C=CC=C(O)C1, Annotation [C7H7NO3+H]+, Rule of HR True" 182.08162 6480130.0 "Theoretical m/z 182.081175, Mass diff 0 (2.45 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OCC, Annotation [C9H11NO3+H]+, Rule of HR True" SCANNUMBER: 2458 IONMODE: positive SPECTRUMTYPE: Centroid FORMULA: C16H16N2O4 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N INCHI: SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) INSTRUMENT: LC Orbitrap Fusion Tribrid MS IONIZATION: ESI+ LICENSE: CC BY-NC COMMENT: COMPOUND_NAME: Phenmedipham RETENTION_TIME: 6.570995 PRECURSOR_MZ: 301.1185 ADDUCT: [M+H]+ COLLISION_ENERGY: INSTRUMENT_TYPE: LC-ESI-Orbitrap NUM PEAKS: 2 136.03947 2596929.0 "Theoretical m/z 136.03931, Mass diff 0 (1.18 ppm), SMILES OC(O)=NC=1C=CC=CC1, Annotation [C7H7NO2-H]+, Rule of HR True" 168.06587 7038054.0 "Theoretical m/z 168.065519, Mass diff 0 (2.09 ppm), SMILES OC(=NC=1C=CC=C(O)C1)OC, Annotation [C8H9NO3+H]+, Rule of HR True"