Mercurial > repos > recetox > matchms_subsetting
diff test-data/convert/harmonized_msp_peakcomments_out.msp @ 0:2b61ec493df6 draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit a0565620150b69e0ca87aa686709c25356436f71
| author | recetox |
|---|---|
| date | Wed, 22 Nov 2023 14:44:19 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/convert/harmonized_msp_peakcomments_out.msp Wed Nov 22 14:44:19 2023 +0000 @@ -0,0 +1,6038 @@ +SCANNUMBER: 1161 +IONMODE: positive +SPECTRUMTYPE: Centroid +FORMULA: C4H10NO3PS +INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N +SMILES: COP(=O)(N=C(O)C)SC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Acephate +RETENTION_TIME: 1.232997 +PRECURSOR_MZ: 184.0194 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Carbaryl +RETENTION_TIME: 5.259445 +PRECURSOR_MZ: 202.0863 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Dicrotophos +RETENTION_TIME: 2.025499 +PRECURSOR_MZ: 238.0844 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Dimethoate +RETENTION_TIME: 2.866696 +PRECURSOR_MZ: 230.0072 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Dimethomorph +RETENTION_TIME: 7.060486 +PRECURSOR_MZ: 388.1316 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Methamidophos +RETENTION_TIME: 1.153307 +PRECURSOR_MZ: 142.0089 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Mevinphos +RETENTION_TIME: 2.876307 +PRECURSOR_MZ: 225.0525 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Omethoate +RETENTION_TIME: 1.33423 +PRECURSOR_MZ: 214.0303 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Temephos +RETENTION_TIME: 7.736881 +PRECURSOR_MZ: 466.9978 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Trichlorfon +RETENTION_TIME: 2.242985 +PRECURSOR_MZ: 256.9308 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Vamidothion +RETENTION_TIME: 2.914602 +PRECURSOR_MZ: 288.0491 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Aldicarb sulfone +RETENTION_TIME: 1.483623 +PRECURSOR_MZ: 223.075 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Benfuracarb +RETENTION_TIME: 7.163228 +PRECURSOR_MZ: 411.1956 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Butoxycarboxim +RETENTION_TIME: 1.483623 +PRECURSOR_MZ: 223.075 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Furathiocarb +RETENTION_TIME: 7.19165 +PRECURSOR_MZ: 383.1642 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Methabenzthiazuron +RETENTION_TIME: 6.711947 +PRECURSOR_MZ: 222.0702 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Tebuthiuron +RETENTION_TIME: 4.241355 +PRECURSOR_MZ: 229.1121 +ADDUCT: [M+H]+ +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 +SMILES: OC(=Nc1ccccc1)Nc1cnns1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Thidiazuron +RETENTION_TIME: 4.909884 +PRECURSOR_MZ: 221.0497 +ADDUCT: [M+H]+ +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 +SMILES: CCSCc1ccccc1OC(=NC)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Ethiofencarb +RETENTION_TIME: 5.074083 +PRECURSOR_MZ: 226.09 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Methiocarb +RETENTION_TIME: 6.352629 +PRECURSOR_MZ: 226.0899 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Carbofuran +RETENTION_TIME: 4.14677 +PRECURSOR_MZ: 222.1128 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Chloroxuron +RETENTION_TIME: 6.824893 +PRECURSOR_MZ: 291.09 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Chlortoluron +RETENTION_TIME: 5.193264 +PRECURSOR_MZ: 213.0795 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Cycluron +RETENTION_TIME: 5.00998 +PRECURSOR_MZ: 199.1809 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Diethofencarb +RETENTION_TIME: 6.124817 +PRECURSOR_MZ: 268.1547 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Diflubenzuron +RETENTION_TIME: 6.959446 +PRECURSOR_MZ: 311.0396 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Diuron +RETENTION_TIME: 5.711479 +PRECURSOR_MZ: 233.0248 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Dioxacarb +RETENTION_TIME: 2.808769 +PRECURSOR_MZ: 224.092 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Bendiocarb +RETENTION_TIME: 4.036841 +PRECURSOR_MZ: 224.092 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fenobucarb +RETENTION_TIME: 5.279047 +PRECURSOR_MZ: 208.1339 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Flufenoxuron +RETENTION_TIME: 7.258582 +PRECURSOR_MZ: 489.044 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fluometuron +RETENTION_TIME: 4.295248 +PRECURSOR_MZ: 233.0903 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Forchlorfenuron +RETENTION_TIME: 6.068144 +PRECURSOR_MZ: 248.0593 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: 3-Hydroxycarbofuran +RETENTION_TIME: 2.534817 +PRECURSOR_MZ: 238.1075 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Indoxacarb +RETENTION_TIME: 7.23968 +PRECURSOR_MZ: 528.0795 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Iprovalicarb +RETENTION_TIME: 6.291288 +PRECURSOR_MZ: 321.218 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Isoproturon +RETENTION_TIME: 4.953308 +PRECURSOR_MZ: 207.1494 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Linuron +RETENTION_TIME: 6.428301 +PRECURSOR_MZ: 249.0202 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Metobromuron +RETENTION_TIME: 5.555997 +PRECURSOR_MZ: 259.0081 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Monolinuron +RETENTION_TIME: 5.086284 +PRECURSOR_MZ: 215.0587 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fenoxycarb +RETENTION_TIME: 7.007411 +PRECURSOR_MZ: 302.1392 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fenuron +RETENTION_TIME: 2.603287 +PRECURSOR_MZ: 165.1026 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Isoprocarb +RETENTION_TIME: 4.552796 +PRECURSOR_MZ: 194.1181 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Pyraclostrobin +RETENTION_TIME: 7.421628 +PRECURSOR_MZ: 388.107 +ADDUCT: [M+H]+ +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 +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Siduron_1 +RETENTION_TIME: 5.922128 +PRECURSOR_MZ: 233.1652 +ADDUCT: [M+H]+ +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 +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Siduron_2 +RETENTION_TIME: 6.048454 +PRECURSOR_MZ: 233.1654 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Thiobencarb +RETENTION_TIME: 7.094566 +PRECURSOR_MZ: 258.0717 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Triflumuron +RETENTION_TIME: 6.978649 +PRECURSOR_MZ: 359.0412 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Propham +RETENTION_TIME: 6.134321 +PRECURSOR_MZ: 180.1022 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Propoxur +RETENTION_TIME: 3.894733 +PRECURSOR_MZ: 210.1129 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Neburon +RETENTION_TIME: 6.834164 +PRECURSOR_MZ: 275.0721 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Pirimicarb +RETENTION_TIME: 2.886323 +PRECURSOR_MZ: 239.1508 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Promecarb +RETENTION_TIME: 5.65392 +PRECURSOR_MZ: 208.1339 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Ametryn +RETENTION_TIME: 4.38309 +PRECURSOR_MZ: 228.1282 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Azoxystrobin +RETENTION_TIME: 6.9269 +PRECURSOR_MZ: 404.1249 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Benalaxyl +RETENTION_TIME: 7.079875 +PRECURSOR_MZ: 326.1756 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Boscalid +RETENTION_TIME: 6.811709 +PRECURSOR_MZ: 343.0408 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Carbetamide +RETENTION_TIME: 3.923062 +PRECURSOR_MZ: 237.1238 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Carfentrazone ethyl +RETENTION_TIME: 6.898515 +PRECURSOR_MZ: 412.045 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Chlorantraniliprole +RETENTION_TIME: 6.589343 +PRECURSOR_MZ: 481.9785 +ADDUCT: [M+H]+ +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 +SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Clofentezine +RETENTION_TIME: 7.397017 +PRECURSOR_MZ: 303.0207 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Cyprodinil +RETENTION_TIME: 6.669806 +PRECURSOR_MZ: 226.1346 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Cyromazine_1 +RETENTION_TIME: 0.7250975 +PRECURSOR_MZ: 167.1043 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Cyromazine_2 +RETENTION_TIME: 1.057777 +PRECURSOR_MZ: 167.1043 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Dimoxystrobin +RETENTION_TIME: 7.042906 +PRECURSOR_MZ: 327.1716 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fenazaquin +RETENTION_TIME: 7.977267 +PRECURSOR_MZ: 307.1813 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fenhexamid +RETENTION_TIME: 6.679342 +PRECURSOR_MZ: 302.0717 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fenpyroximate +RETENTION_TIME: 7.825895 +PRECURSOR_MZ: 422.2081 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Flonicamid +RETENTION_TIME: 1.603478 +PRECURSOR_MZ: 230.054 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fluoxastrobin +RETENTION_TIME: 7.061409 +PRECURSOR_MZ: 459.0882 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Flutolanil +RETENTION_TIME: 6.193638 +PRECURSOR_MZ: 324.1214 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Furalaxyl +RETENTION_TIME: 6.193638 +PRECURSOR_MZ: 302.1392 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Imazalil +RETENTION_TIME: 3.913752 +PRECURSOR_MZ: 297.0566 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Imidacloprid +RETENTION_TIME: 3.079668 +PRECURSOR_MZ: 256.0602 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Mandipropamid +RETENTION_TIME: 6.964275 +PRECURSOR_MZ: 412.1314 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Mepanipyrim +RETENTION_TIME: 6.936112 +PRECURSOR_MZ: 224.1185 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Dinotefuran +RETENTION_TIME: 1.502809 +PRECURSOR_MZ: 203.1141 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Metaflumizone +RETENTION_TIME: 7.19479 +PRECURSOR_MZ: 507.1251 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Metalaxyl +RETENTION_TIME: 5.550616 +PRECURSOR_MZ: 280.1547 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Myclobutanil +RETENTION_TIME: 6.259462 +PRECURSOR_MZ: 289.1221 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Oxadixyl +RETENTION_TIME: 4.402048 +PRECURSOR_MZ: 279.1344 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Prochloraz +RETENTION_TIME: 7.089308 +PRECURSOR_MZ: 376.0388 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Prometon_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Prometon_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Pymetrozine +RETENTION_TIME: 1.373368 +PRECURSOR_MZ: 218.1044 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Pyracarbolid +RETENTION_TIME: 4.72542 +PRECURSOR_MZ: 218.1182 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Pyrimethanil +RETENTION_TIME: 5.598423 +PRECURSOR_MZ: 200.1186 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Pyriproxyfen +RETENTION_TIME: 7.483148 +PRECURSOR_MZ: 322.1441 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Mepronil +RETENTION_TIME: 6.63015 +PRECURSOR_MZ: 270.1492 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Spiroxamine_2 +RETENTION_TIME: 4.628222 +PRECURSOR_MZ: 298.2747 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Tebufenpyrad +RETENTION_TIME: 7.223254 +PRECURSOR_MZ: 334.1692 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Terbumeton_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Terbumeton_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Triadimefon +RETENTION_TIME: 6.495691 +PRECURSOR_MZ: 294.101 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Trifloxystrobin +RETENTION_TIME: 7.117416 +PRECURSOR_MZ: 409.1378 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Zoxamide +RETENTION_TIME: 7.042906 +PRECURSOR_MZ: 336.0327 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Quinoxyfen +RETENTION_TIME: 7.693292 +PRECURSOR_MZ: 308.0046 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Rotenone +RETENTION_TIME: 7.674882 +PRECURSOR_MZ: 395.1498 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Secbumeton_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Secbumeton_2 +RETENTION_TIME: 3.288845 +PRECURSOR_MZ: 226.1663 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Spiroxamine_1 +RETENTION_TIME: 4.508498 +PRECURSOR_MZ: 298.2746 +ADDUCT: [M+H]+ +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 +SMILES: CSC(=O)c1cccc2c1snn2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Acibenzolar-S-methyl +RETENTION_TIME: 7.209623 +PRECURSOR_MZ: 210.9997 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Bupirimate +RETENTION_TIME: 6.076324 +PRECURSOR_MZ: 317.1649 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Buprofezin +RETENTION_TIME: 7.028851 +PRECURSOR_MZ: 306.1638 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Carboxin +RETENTION_TIME: 5.514598 +PRECURSOR_MZ: 236.0745 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Clethodim_1 +RETENTION_TIME: 6.687163 +PRECURSOR_MZ: 360.1401 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Clethodim_2 +RETENTION_TIME: 7.277172 +PRECURSOR_MZ: 360.1401 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Clothianidin +RETENTION_TIME: 2.767634 +PRECURSOR_MZ: 250.0162 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Cyazofamid +RETENTION_TIME: 6.824718 +PRECURSOR_MZ: 325.0526 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Ethiprole +RETENTION_TIME: 5.828761 +PRECURSOR_MZ: 396.991 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Ethofumesate +RETENTION_TIME: 6.01901 +PRECURSOR_MZ: 287.0957 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fenamidone +RETENTION_TIME: 6.626915 +PRECURSOR_MZ: 312.1172 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fipronil +RETENTION_TIME: 6.367518 +PRECURSOR_MZ: 436.9474 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Flufenacet +RETENTION_TIME: 6.476889 +PRECURSOR_MZ: 364.0744 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Hexythiazox +RETENTION_TIME: 7.46046 +PRECURSOR_MZ: 353.1096 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Mefenacet +RETENTION_TIME: 7.143147 +PRECURSOR_MZ: 299.0857 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Mesotrione +RETENTION_TIME: 4.438974 +PRECURSOR_MZ: 340.0492 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Methoprotryne +RETENTION_TIME: 4.953537 +PRECURSOR_MZ: 272.1545 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Metribuzin +RETENTION_TIME: 4.458099 +PRECURSOR_MZ: 215.0965 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Prometryne +RETENTION_TIME: 4.990861 +PRECURSOR_MZ: 242.1439 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Pyridaben +RETENTION_TIME: 7.556859 +PRECURSOR_MZ: 365.1459 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Simetryn +RETENTION_TIME: 3.75983 +PRECURSOR_MZ: 214.1124 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Sulfentrazone +RETENTION_TIME: 4.825635 +PRECURSOR_MZ: 386.99 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Terbutryn +RETENTION_TIME: 4.990861 +PRECURSOR_MZ: 242.1439 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Thiabendazole +RETENTION_TIME: 2.44406 +PRECURSOR_MZ: 202.0437 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Thiacloprid +RETENTION_TIME: 4.159843 +PRECURSOR_MZ: 253.0315 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Thiamethoxam +RETENTION_TIME: 2.35524 +PRECURSOR_MZ: 292.0273 +ADDUCT: [M+H]+ +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 +SMILES: Cc1cccc2c1n1cnnc1s2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMPOUND_NAME: Tricyclazole +RETENTION_TIME: 5.514598 +PRECURSOR_MZ: 190.0439 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fenarimol +RETENTION_TIME: 6.876775 +PRECURSOR_MZ: 331.0412 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fenbuconazole +RETENTION_TIME: 7.045859 +PRECURSOR_MZ: 337.1223 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fluquinconazole +RETENTION_TIME: 7.093534 +PRECURSOR_MZ: 376.0173 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Flutriafol +RETENTION_TIME: 5.240544 +PRECURSOR_MZ: 302.1111 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fuberidazole +RETENTION_TIME: 2.456748 +PRECURSOR_MZ: 185.0715 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Cyproconazole_1 +RETENTION_TIME: 6.138374 +PRECURSOR_MZ: 292.122 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Cyproconazole_2 +RETENTION_TIME: 6.36811 +PRECURSOR_MZ: 292.1225 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Diclobutrazol +RETENTION_TIME: 6.830443 +PRECURSOR_MZ: 328.0983 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Difenoconazole +RETENTION_TIME: 7.351549 +PRECURSOR_MZ: 406.0727 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Diniconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 326.0832 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Epoxiconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 330.0806 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Etaconazole +RETENTION_TIME: 6.802904 +PRECURSOR_MZ: 328.0626 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Ethirimol +RETENTION_TIME: 2.246086 +PRECURSOR_MZ: 210.1608 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Hexaconazole +RETENTION_TIME: 6.793731 +PRECURSOR_MZ: 314.0833 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Ipconazole +RETENTION_TIME: 7.112235 +PRECURSOR_MZ: 334.1694 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Metconazole +RETENTION_TIME: 7.017605 +PRECURSOR_MZ: 320.1538 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Nuarimol +RETENTION_TIME: 6.452959 +PRECURSOR_MZ: 315.0705 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Paclobutrazol +RETENTION_TIME: 6.358851 +PRECURSOR_MZ: 294.1362 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Penconazole +RETENTION_TIME: 6.747501 +PRECURSOR_MZ: 284.0724 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Propiconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 342.0777 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Tebuconazole +RETENTION_TIME: 6.933391 +PRECURSOR_MZ: 308.1532 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Tetraconazole +RETENTION_TIME: 6.434036 +PRECURSOR_MZ: 372.0302 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Triflumizole +RETENTION_TIME: 6.821252 +PRECURSOR_MZ: 346.094 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Triticonazole +RETENTION_TIME: 6.793731 +PRECURSOR_MZ: 318.1369 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Spinetoram L +RETENTION_TIME: 6.970665 +PRECURSOR_MZ: 760.5021 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Emamectin benzoate +RETENTION_TIME: 6.999389 +PRECURSOR_MZ: 886.5328 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Fenpropimorph +RETENTION_TIME: 4.613603 +PRECURSOR_MZ: 304.2642 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Spirodiclofen +RETENTION_TIME: 7.279784 +PRECURSOR_MZ: 411.1127 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Spinosad +RETENTION_TIME: 6.884336 +PRECURSOR_MZ: 732.4695 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Spirotetramat +RETENTION_TIME: 6.637813 +PRECURSOR_MZ: 374.1972 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Spinetoram J +RETENTION_TIME: 6.875065 +PRECURSOR_MZ: 748.4996 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Hydramethylnon +RETENTION_TIME: 6.67979 +PRECURSOR_MZ: 495.1986 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Aminocarb_1 +RETENTION_TIME: 0.8035756 +PRECURSOR_MZ: 209.129 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Aminocarb_2 +RETENTION_TIME: 1.13997 +PRECURSOR_MZ: 209.129 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Propamocarb_1 +RETENTION_TIME: 0.7535679 +PRECURSOR_MZ: 189.1603 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Propamocarb_2 +RETENTION_TIME: 1.081971 +PRECURSOR_MZ: 189.1603 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Formetanate_1 +RETENTION_TIME: 0.7730471 +PRECURSOR_MZ: 222.1239 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Formetanate_2 +RETENTION_TIME: 1.13043 +PRECURSOR_MZ: 222.1239 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Mexacarbate +RETENTION_TIME: 1.682191 +PRECURSOR_MZ: 223.1443 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Monceren +RETENTION_TIME: 7.14553 +PRECURSOR_MZ: 329.1426 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Desmedipham +RETENTION_TIME: 6.430396 +PRECURSOR_MZ: 301.1192 +ADDUCT: [M+H]+ +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 +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 +COMPOUND_NAME: Phenmedipham +RETENTION_TIME: 6.570995 +PRECURSOR_MZ: 301.1185 +ADDUCT: [M+H]+ +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" +