Mercurial > repos > recetox > matchms_split
diff test-data/convert/msp_out.msp @ 1:13b3e835aded draft
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
| author | recetox |
|---|---|
| date | Tue, 02 May 2023 10:16:11 +0000 |
| parents | |
| children | 9dfcee100f48 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/convert/msp_out.msp Tue May 02 10:16:11 2023 +0000 @@ -0,0 +1,6548 @@ +SCANNUMBER: 1161 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C4H10NO3PS +INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N +INCHI: +SMILES: COP(=O)(N=C(O)C)SC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Acephate +RETENTION_TIME: 1.232997 +PRECURSOR_MZ: 184.0194 +COLLISION_ENERGY: +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 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid 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LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Chloroxuron +RETENTION_TIME: 6.824893 +PRECURSOR_MZ: 291.09 +COLLISION_ENERGY: +NUM PEAKS: 34 +94.04169 27706.0 +98.99973 58512.0 +106.06546 243512.0 +118.06519 562204.0 +119.07315 45536.0 +120.081 78773.0 +126.99488 83528.0 +128.06239 310868.0 +129.01042 87060.0 +139.00583 288886.0 +145.0649 99810.0 +146.06033 24021.0 +147.06796 35662.0 +149.01559 36207.0 +152.00261 21619.0 +154.06534 101982.0 +155.06065 198243.0 +155.07309 108829.0 +163.03091 1196885.0 +163.08679 138657.0 +164.09476 19883.0 +168.05711 61850.0 +173.50755 33783.0 +175.03131 42262.0 +182.05989 34322.0 +183.06813 160230.0 +190.04181 279261.0 +191.02574 49125.0 +211.06313 28451.0 +218.03699 1977628.0 +219.04449 20961.0 +233.15379 75598.0 +246.03224 40845.0 +249.18484 96150.0 + +SCANNUMBER: 2586 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13N2OCl +INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Chlortoluron +RETENTION_TIME: 5.193264 +PRECURSOR_MZ: 213.0795 +COLLISION_ENERGY: +NUM PEAKS: 14 +89.03883 57032.0 +95.04929 125786.0 +96.04461 17062.0 +98.99973 31149.0 +104.04956 355337.0 +105.04477 72262.0 +105.05748 49060.0 +113.01541 282031.0 +125.01533 380427.0 +132.04463 44913.0 +133.05254 86668.0 +140.02612 1662428.0 +153.02165 91587.0 +168.02145 83345.0 + +SCANNUMBER: 2273 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H22N2O +INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=NC1CCCCCCC1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cycluron +RETENTION_TIME: 5.00998 +PRECURSOR_MZ: 199.1809 +COLLISION_ENERGY: +NUM PEAKS: 4 +89.07108 1303776.0 +111.11694 18709.0 +147.92079 14411.0 +147.93768 15209.0 + +SCANNUMBER: 3582 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H21NO4 +INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N +INCHI: +SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diethofencarb +RETENTION_TIME: 6.124817 +PRECURSOR_MZ: 268.1547 +COLLISION_ENERGY: +NUM PEAKS: 7 +152.07103 98482.0 +180.06563 117586.0 +180.10194 441784.0 +198.0762 507187.0 +208.09682 172166.0 +226.10776 6612320.0 +268.15411 115526.0 + +SCANNUMBER: 5619 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H9N2O2ClF2 +INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N +INCHI: +SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diflubenzuron +RETENTION_TIME: 6.959446 +PRECURSOR_MZ: 311.0396 +COLLISION_ENERGY: +NUM PEAKS: 3 +141.01498 340685.0 +158.04167 9035608.0 +311.03952 2283440.0 + +SCANNUMBER: 3192 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N2OCl2 +INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diuron +RETENTION_TIME: 5.711479 +PRECURSOR_MZ: 233.0248 +COLLISION_ENERGY: +NUM PEAKS: 8 +123.99487 30141.0 +125.00295 82231.0 +132.96072 233186.0 +151.03258 25890.0 +152.99777 66942.0 +159.97182 940217.0 +172.96721 73012.0 +187.96654 38425.0 + +SCANNUMBER: 1320 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1C1OCCO1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Dioxacarb +RETENTION_TIME: 2.808769 +PRECURSOR_MZ: 224.092 +COLLISION_ENERGY: +NUM PEAKS: 6 +95.04929 26554.0 +123.04434 805609.0 +162.05486 264649.0 +167.07042 1519113.0 +208.95668 21966.0 +224.12801 18664.0 + +SCANNUMBER: 1667 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H13NO4 +INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Bendiocarb +RETENTION_TIME: 4.036841 +PRECURSOR_MZ: 224.092 +COLLISION_ENERGY: +NUM PEAKS: 4 +109.02843 576717.0 +167.07042 2075283.0 +224.092 50305.0 +224.12801 22894.0 + +SCANNUMBER: 2735 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N +INCHI: +SMILES: CCC(c1ccccc1OC(=NC)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenobucarb +RETENTION_TIME: 5.279047 +PRECURSOR_MZ: 208.1339 +COLLISION_ENERGY: +NUM PEAKS: 5 +95.04929 2304002.0 +151.1118 339052.0 +152.07103 1283617.0 +208.13309 261671.0 +208.15242 67196.0 + +SCANNUMBER: 7794 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C21H11N2O3ClF6 +INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Flufenoxuron +RETENTION_TIME: 7.258582 +PRECURSOR_MZ: 489.044 +COLLISION_ENERGY: +NUM PEAKS: 9 +140.03102 198040.0 +141.01498 8731300.0 +141.02489 125031.0 +158.04167 5469943.0 +306.03055 226666.0 +326.76685 460767.0 +328.76389 301405.0 +407.68225 401379.0 +409.68002 103253.0 + +SCANNUMBER: 1879 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H11N2OF3 +INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fluometuron +RETENTION_TIME: 4.295248 +PRECURSOR_MZ: 233.0903 +COLLISION_ENERGY: +NUM PEAKS: 14 +133.02617 72647.0 +140.03056 412576.0 +141.02579 30382.0 +145.02599 1001995.0 +148.03093 43335.0 +160.03375 16242.0 +160.037 1435798.0 +163.0365 19807.0 +168.02554 576288.0 +173.03194 272722.0 +173.50755 34131.0 +178.04784 113811.0 +188.03226 109696.0 +192.06305 82452.0 + +SCANNUMBER: 3521 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H10N3OCl +INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N +INCHI: +SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Forchlorfenuron +RETENTION_TIME: 6.068144 +PRECURSOR_MZ: 248.0593 +COLLISION_ENERGY: +NUM PEAKS: 6 +93.04498 1144138.0 +94.06544 222850.0 +111.05567 15214406.0 +129.02182 20609304.0 +137.03458 1954463.0 +155.00107 2962225.0 + +SCANNUMBER: 1109 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H15NO4 +INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N +INCHI: +SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: 3-Hydroxycarbofuran +RETENTION_TIME: 2.534817 +PRECURSOR_MZ: 238.1075 +COLLISION_ENERGY: +NUM PEAKS: 7 +135.08051 61121.0 +163.07562 1270756.0 +181.08611 3459316.0 +207.06541 67306.0 +208.95668 38515.0 +220.09669 446913.0 +238.10802 398788.0 + +SCANNUMBER: 7519 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O7ClF3 +INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N +INCHI: +SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Indoxacarb +RETENTION_TIME: 7.23968 +PRECURSOR_MZ: 528.0795 +COLLISION_ENERGY: +NUM PEAKS: 38 +104.04956 303700.0 +127.04175 99545.0 +128.06201 117126.0 +132.04463 290691.0 +134.0237 264912.0 +137.0152 94534.0 +142.06526 75186.0 +149.01559 214826.0 +150.0106 1405054.0 +155.06065 232073.0 +160.05058 254333.0 +162.01057 1521152.0 +163.01862 86648.0 +163.03091 132653.0 +164.02652 208730.0 +165.03412 90438.0 +167.0258 357529.0 +168.02145 1690027.0 +174.99464 101678.0 +177.01054 92638.0 +177.03394 231314.0 +179.02611 358184.0 +180.02089 413839.0 +182.03682 119810.0 +189.02151 643960.0 +190.00526 1446936.0 +190.04744 486518.0 +194.03688 93119.0 +195.02061 551503.0 +203.01863 7362278.0 +204.00897 308332.0 +207.02065 269934.0 +208.01628 221573.0 +215.04312 81774.0 +217.01668 489943.0 +218.04218 536326.0 +219.03232 457473.0 +223.01553 87858.0 + +SCANNUMBER: 3798 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H28N2O3 +INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N +INCHI: +SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Iprovalicarb +RETENTION_TIME: 6.291288 +PRECURSOR_MZ: 321.218 +COLLISION_ENERGY: +NUM PEAKS: 9 +116.07085 2061421.0 +117.10262 213026.0 +119.0857 8088768.0 +144.06569 976637.0 +158.11795 349762.0 +161.09248 110448.0 +186.11298 1809182.0 +203.13902 3619220.0 +321.21719 658523.0 + +SCANNUMBER: 2221 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O +INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Isoproturon +RETENTION_TIME: 4.953308 +PRECURSOR_MZ: 207.1494 +COLLISION_ENERGY: +NUM PEAKS: 27 +91.05442 804905.0 +92.04957 254047.0 +93.0575 33128.0 +93.07003 116103.0 +94.06519 63492.0 +95.04929 164116.0 +103.05439 51947.0 +104.0621 43995.0 +105.04477 78368.0 +105.06991 101627.0 +106.06517 86652.0 +107.08415 19657.0 +107.08563 575392.0 +108.08108 26529.0 +109.0651 34575.0 +115.05431 109513.0 +117.06998 312366.0 +118.06519 123299.0 +119.0606 36796.0 +119.07315 606574.0 +120.04464 242145.0 +132.08089 72884.0 +134.0966 1730390.0 +137.09615 58215.0 +147.0919 129941.0 +162.09142 42617.0 +165.10242 74899.0 + +SCANNUMBER: 3991 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H10N2O2Cl2 +INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Linuron +RETENTION_TIME: 6.428301 +PRECURSOR_MZ: 249.0202 +COLLISION_ENERGY: +NUM PEAKS: 17 +123.99524 160993.0 +125.00295 934482.0 +126.01085 53171.0 +127.0187 34132.0 +132.96072 2098030.0 +133.96875 42332.0 +142.00574 58394.0 +153.02165 907640.0 +154.02942 31975.0 +159.97182 1453641.0 +160.97951 1564652.0 +165.02161 76894.0 +167.0009 34764.0 +173.98759 32777.0 +181.0168 457538.0 +182.02429 570846.0 +216.99352 182540.0 + +SCANNUMBER: 2948 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11N2O2Br +INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=O)Nc1ccc(cc1)Br)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Metobromuron +RETENTION_TIME: 5.555997 +PRECURSOR_MZ: 259.0081 +COLLISION_ENERGY: +NUM PEAKS: 15 +90.03403 60649.0 +91.04183 2389714.0 +92.04957 214805.0 +93.0575 47461.0 +110.06014 105724.0 +119.0606 1438162.0 +120.06829 52547.0 +131.06062 84354.0 +142.94916 1281698.0 +147.05553 745419.0 +148.06332 717928.0 +169.95995 3654354.0 +170.96819 2866842.0 +183.97557 70285.0 +226.98169 352678.0 + +SCANNUMBER: 2345 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H11N2O2Cl +INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N +INCHI: +SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Monolinuron +RETENTION_TIME: 5.086284 +PRECURSOR_MZ: 215.0587 +COLLISION_ENERGY: +NUM PEAKS: 16 +90.03403 245033.0 +91.04183 266487.0 +92.0498 149734.0 +93.0575 65470.0 +98.99973 5081895.0 +100.00744 171810.0 +119.0606 1725493.0 +120.06829 76212.0 +126.01085 4292995.0 +127.01831 4179362.0 +131.06062 91755.0 +140.02657 95768.0 +141.02174 52283.0 +147.05553 873918.0 +148.06332 1071865.0 +183.03224 448058.0 + +SCANNUMBER: 6056 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO4 +INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N +INCHI: +SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenoxycarb +RETENTION_TIME: 7.007411 +PRECURSOR_MZ: 302.1392 +COLLISION_ENERGY: +NUM PEAKS: 4 +88.03963 3398675.0 +116.07085 7870537.0 +256.09756 3714539.0 +302.13986 4154405.0 + +SCANNUMBER: 1173 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H12N2O +INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=Nc1ccccc1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenuron +RETENTION_TIME: 2.603287 +PRECURSOR_MZ: 165.1026 +COLLISION_ENERGY: +NUM PEAKS: 8 +90.94795 13666.0 +92.04957 465012.0 +93.0575 10288.0 +95.0478 10698.0 +95.04929 620773.0 +104.96333 7099.0 +105.04477 391134.0 +120.04464 89335.0 + +SCANNUMBER: 2001 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO2 +INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1C(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Isoprocarb +RETENTION_TIME: 4.552796 +PRECURSOR_MZ: 194.1181 +COLLISION_ENERGY: +NUM PEAKS: 4 +95.04929 1741248.0 +137.09615 1255669.0 +152.07103 658146.0 +194.11743 393850.0 + +SCANNUMBER: 8910 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H18N3O4Cl +INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N +INCHI: +SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyraclostrobin +RETENTION_TIME: 7.421628 +PRECURSOR_MZ: 388.107 +COLLISION_ENERGY: +NUM PEAKS: 11 +162.0554 983545.0 +163.06332 1950324.0 +164.07108 4818863.0 +194.08186 23217608.0 +296.05423 282175.0 +296.05969 5986147.0 +324.05402 1024635.0 +356.07611 701579.0 +356.08151 2958382.0 +357.08807 317478.0 +388.10776 6476718.0 + +SCANNUMBER: 3358 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +INCHI: +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Siduron_1 +RETENTION_TIME: 5.922128 +PRECURSOR_MZ: 233.1652 +COLLISION_ENERGY: +NUM PEAKS: 8 +92.0498 933541.0 +93.0575 170423.0 +94.06544 14211722.0 +95.04929 2073643.0 +97.10134 599721.0 +105.04506 1075144.0 +120.04464 1602718.0 +137.07117 1760320.0 + +SCANNUMBER: 3451 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +INCHI: +SMILES: CC1CCCCC1NC(=Nc1ccccc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Siduron_2 +RETENTION_TIME: 6.048454 +PRECURSOR_MZ: 233.1654 +COLLISION_ENERGY: +NUM PEAKS: 8 +92.04957 227079.0 +93.0575 48287.0 +94.06519 3308508.0 +95.04929 491391.0 +97.10134 147324.0 +105.04477 331107.0 +120.04464 414038.0 +137.07117 494688.0 + +SCANNUMBER: 6489 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16NOClS +INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N +INCHI: +SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Thiobencarb +RETENTION_TIME: 7.094566 +PRECURSOR_MZ: 258.0717 +COLLISION_ENERGY: +NUM PEAKS: 3 +89.03883 1114558.0 +98.99973 585236.0 +125.01533 28327212.0 + +SCANNUMBER: 5946 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H10N2O3ClF3 +INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Triflumuron +RETENTION_TIME: 6.978649 +PRECURSOR_MZ: 359.0412 +COLLISION_ENERGY: +NUM PEAKS: 7 +113.01541 658622.0 +129.01042 138249.0 +138.011 140957.0 +138.99484 9851099.0 +139.00452 474854.0 +156.02116 3353307.0 +178.04784 200379.0 + +SCANNUMBER: 3629 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H13NO2 +INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N +INCHI: +SMILES: CC(OC(=Nc1ccccc1)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Propham +RETENTION_TIME: 6.134321 +PRECURSOR_MZ: 180.1022 +COLLISION_ENERGY: +NUM PEAKS: 13 +91.05442 8291.0 +93.0575 2806.0 +95.04929 8647.0 +96.04461 67785.0 +97.02845 206258.0 +105.0335 4841.0 +105.04477 6538.0 +106.02882 185730.0 +109.02843 2611.0 +117.0574 2236.0 +124.03935 187312.0 +134.0237 14609.0 +152.0343 3135.0 + +SCANNUMBER: 1562 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H15NO3 +INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1ccccc1OC(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Propoxur +RETENTION_TIME: 3.894733 +PRECURSOR_MZ: 210.1129 +COLLISION_ENERGY: +NUM PEAKS: 6 +93.03366 11976.0 +111.04436 1112660.0 +153.09126 254920.0 +168.06589 785437.0 +199.97662 26875.0 +210.11256 38244.0 + +SCANNUMBER: 4942 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2OCl2 +INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N +INCHI: +SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Neburon +RETENTION_TIME: 6.834164 +PRECURSOR_MZ: 275.0721 +COLLISION_ENERGY: +NUM PEAKS: 12 +88.11217 614563.0 +114.09161 31817.0 +123.99487 30163.0 +125.00258 66386.0 +127.01831 315476.0 +132.96072 198326.0 +152.99777 149347.0 +159.97182 1502459.0 +161.98734 127589.0 +172.9666 45053.0 +173.50816 20256.0 +187.96652 106090.0 + +SCANNUMBER: 1410 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H18N4O2 +INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N +INCHI: +SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pirimicarb +RETENTION_TIME: 2.886323 +PRECURSOR_MZ: 239.1508 +COLLISION_ENERGY: +NUM PEAKS: 16 +85.07622 1062158.0 +94.05271 17085.0 +109.07641 1234692.0 +123.0557 18419.0 +124.06345 155955.0 +137.07117 726268.0 +138.0789 659866.0 +139.08681 37108.0 +150.10287 446134.0 +152.08211 433568.0 +166.09756 38582.0 +167.10577 250650.0 +168.11327 14402.0 +180.11363 53047.0 +182.12914 1046026.0 +195.16029 68565.0 + +SCANNUMBER: 3089 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H17NO2 +INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Promecarb +RETENTION_TIME: 5.65392 +PRECURSOR_MZ: 208.1339 +COLLISION_ENERGY: +NUM PEAKS: 3 +109.0651 1911986.0 +151.1118 3833728.0 +208.13309 173991.0 + +SCANNUMBER: 2984 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H17N5S +INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ametryn +RETENTION_TIME: 4.38309 +PRECURSOR_MZ: 228.1282 +COLLISION_ENERGY: +NUM PEAKS: 15 +85.05116 494786.0 +91.03273 2410460.0 +96.05421 57071.0 +96.05572 4102907.0 +102.03746 125646.0 +110.04619 527391.0 +113.08218 433234.0 +116.0279 3479269.0 +138.07761 1659836.0 +140.09331 43027.0 +144.05919 1428619.0 +158.04967 1355067.0 +184.06534 61690.0 +186.08095 4152044.0 +228.12772 94575.0 + +SCANNUMBER: 7002 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C22H17N3O5 +INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N +INCHI: +SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Azoxystrobin +RETENTION_TIME: 6.9269 +PRECURSOR_MZ: 404.1249 +COLLISION_ENERGY: +NUM PEAKS: 46 +120.04499 298934.0 +129.04543 475852.0 +130.0406 263606.0 +133.05293 386291.0 +134.06076 1413032.0 +141.04556 164042.0 +143.06114 793237.0 +145.02927 438571.0 +145.0527 469026.0 +155.06116 174099.0 +156.04523 1265874.0 +169.04019 657911.0 +170.04799 171763.0 +171.03239 360415.0 +171.05582 571918.0 +172.03992 1796369.0 +173.04782 282353.0 +177.05542 349400.0 +182.04868 292236.0 +182.0724 305597.0 +183.05617 4029271.0 +199.05089 723420.0 +200.03506 1025293.0 +201.04263 1807636.0 +201.06636 510108.0 +210.04311 1974682.0 +210.0668 342264.0 +211.05078 355209.0 +216.06657 1168439.0 +246.07988 182890.0 +272.0834 1282380.0 +273.06769 795436.0 +273.0907 1168355.0 +274.07443 221912.0 +275.08304 260482.0 +287.08322 453884.0 +288.06744 172169.0 +300.07855 1244681.0 +301.08551 3241347.0 +312.07855 219216.0 +315.10245 205186.0 +316.10916 292099.0 +328.07382 3766201.0 +329.08087 15964814.0 +344.10461 2718360.0 +372.10004 167044.0 + +SCANNUMBER: 7850 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H23NO3 +INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N +INCHI: +SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Benalaxyl +RETENTION_TIME: 7.079875 +PRECURSOR_MZ: 326.1756 +COLLISION_ENERGY: +NUM PEAKS: 8 +91.05441 11560916.0 +105.0702 367839.0 +106.06546 647312.0 +120.081 385637.0 +121.08883 11501126.0 +122.09673 517871.0 +133.08878 546024.0 +148.11217 23207426.0 + +SCANNUMBER: 6328 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H12N2OCl2 +INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Boscalid +RETENTION_TIME: 6.811709 +PRECURSOR_MZ: 343.0408 +COLLISION_ENERGY: +NUM PEAKS: 27 +96.04461 588528.0 +111.99506 131288.0 +112.03961 562594.0 +114.01087 183518.0 +130.00558 256565.0 +139.99011 1220289.0 +152.06248 66998.0 +216.08105 60699.0 +227.07349 93814.0 +228.08148 96430.0 +229.08876 93365.0 +230.03716 77307.0 +238.04195 58994.0 +242.08464 181011.0 +243.09259 680474.0 +244.09969 317520.0 +253.07672 424600.0 +254.08458 657164.0 +264.05807 118437.0 +270.07944 187992.0 +271.08762 5868577.0 +272.09424 5476461.0 +279.0686 68522.0 +289.05276 1245064.0 +305.04871 107573.0 +306.05643 72921.0 +307.06335 2958245.0 + +SCANNUMBER: 2756 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H16N2O3 +INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N +INCHI: +SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Carbetamide +RETENTION_TIME: 3.923062 +PRECURSOR_MZ: 237.1238 +COLLISION_ENERGY: +NUM PEAKS: 12 +85.07622 86855.0 +100.07591 86451.0 +118.08654 1614784.0 +120.04464 757563.0 +126.01047 99599.0 +138.05496 54640.0 +144.06567 88684.0 +164.0705 45687.0 +192.0659 2143350.0 +237.07993 102575.0 +237.09068 314588.0 +237.12401 187935.0 + +SCANNUMBER: 6914 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H14N3O3Cl2F3 +INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N +INCHI: +SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Carfentrazone ethyl +RETENTION_TIME: 6.898515 +PRECURSOR_MZ: 412.045 +COLLISION_ENERGY: +NUM PEAKS: 75 +87.03558 102938.0 +92.03108 108928.0 +140.99028 93612.0 +168.00159 290200.0 +168.98535 256214.0 +169.00954 280404.0 +169.99326 139258.0 +176.0387 59605.0 +176.96758 2472383.0 +183.0123 267100.0 +183.99632 81664.0 +186.01216 91455.0 +194.98845 136592.0 +195.99637 326492.0 +197.00471 52605.0 +201.9623 154634.0 +203.97847 447264.0 +204.96245 1832179.0 +206.02895 92544.0 +207.03662 171674.0 +209.02803 384802.0 +209.99982 113563.0 +211.00719 472507.0 +212.01517 66934.0 +213.00288 312895.0 +214.01096 51013.0 +215.02534 55407.0 +220.9915 95557.0 +221.97609 58129.0 +222.00006 181469.0 +223.00748 74723.0 +223.9912 1241221.0 +226.03568 99992.0 +227.98999 56867.0 +228.9734 154659.0 +228.99759 849754.0 +229.9576 291454.0 +230.96507 364210.0 +231.97353 309882.0 +232.98094 634253.0 +233.00957 190835.0 +233.99303 64478.0 +236.01566 50291.0 +239.00291 79639.0 +240.99757 4112806.0 +242.00581 1279056.0 +246.98367 100821.0 +248.98016 83634.0 +248.9865 48588.0 +249.9944 112801.0 +251.02658 84213.0 +252.03403 720952.0 +256.96869 464576.0 +257.95212 120792.0 +258.96021 600062.0 +261.00433 486923.0 +268.00449 56951.0 +268.99277 70677.0 +270.00082 107703.0 +270.98462 439596.0 +274.97897 367619.0 +276.97476 4577284.0 +280.02945 127558.0 +282.0246 396042.0 +284.96323 117220.0 +288.01102 1894072.0 +290.03122 319337.0 +298.97946 85527.0 +302.03137 2921622.0 +303.0383 181158.0 +316.00662 372285.0 +318.00153 484008.0 +320.04153 58056.0 +338.00775 410316.0 +345.99677 2618042.0 + +SCANNUMBER: 5260 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H14N5O2BrCl2 +INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Chlorantraniliprole +RETENTION_TIME: 6.589343 +PRECURSOR_MZ: 481.9785 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LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyprodinil +RETENTION_TIME: 6.669806 +PRECURSOR_MZ: 226.1346 +COLLISION_ENERGY: +NUM PEAKS: 68 +89.03882 250501.0 +91.05441 2917894.0 +92.0498 1832571.0 +92.06236 327913.0 +93.0575 7935048.0 +94.06544 551055.0 +95.04928 1106686.0 +104.04984 578815.0 +105.04505 751939.0 +106.06546 3348979.0 +107.07314 366893.0 +108.06842 996581.0 +108.08108 5293585.0 +109.0761 435067.0 +110.06014 373109.0 +115.0543 340655.0 +116.0497 1136768.0 +117.0574 936588.0 +118.05279 3491518.0 +118.06519 1243941.0 +119.06059 3591314.0 +123.09197 364628.0 +124.07606 563904.0 +130.06528 192669.0 +131.06062 1377516.0 +132.06825 1932161.0 +133.07642 3211678.0 +134.06033 753709.0 +142.06525 584454.0 +143.06068 1778669.0 +143.07307 279220.0 +144.05594 191195.0 +144.08099 2104332.0 +145.07616 882365.0 +149.07127 251299.0 +156.06825 169085.0 +157.0762 329957.0 +158.0838 181590.0 +159.09198 963940.0 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147065.0 +101.09495 14292.0 +112.08705 103076.0 +113.09509 522233.0 +114.10273 536607.0 +127.11057 50518.0 +128.11842 69200.0 +129.08989 1106553.0 +129.12611 128089.0 +157.12112 345152.0 +173.11627 46987.0 +203.11415 399504.0 + +SCANNUMBER: 8648 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C24H16N4O2F6 +INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Metaflumizone +RETENTION_TIME: 7.19479 +PRECURSOR_MZ: 507.1251 +COLLISION_ENERGY: +NUM PEAKS: 33 +89.03882 112603.0 +92.0498 159120.0 +93.0575 96261.0 +110.06045 137716.0 +116.0497 2188022.0 +128.04958 82526.0 +159.04192 72170.0 +171.04201 111513.0 +174.05289 67561.0 +176.03242 127986.0 +177.04025 145377.0 +178.04784 4081576.0 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47666.0 +125.01533 2894088.0 +128.04958 45144.0 +130.06528 66651.0 +137.01562 42490.0 +149.01559 47429.0 +150.0106 90969.0 +151.03107 531808.0 +153.06992 32172.0 +164.02652 222253.0 +166.04185 38601.0 +168.09337 31175.0 +175.03131 41390.0 +178.04208 93247.0 + +SCANNUMBER: 3029 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H18N2O4 +INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N +INCHI: +SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Oxadixyl +RETENTION_TIME: 4.402048 +PRECURSOR_MZ: 279.1344 +COLLISION_ENERGY: +NUM PEAKS: 7 +102.05517 448694.0 +132.08089 139055.0 +133.08878 111093.0 +160.07613 49235.0 +192.10234 94587.0 +219.11325 4470994.0 +279.13367 216370.0 + +SCANNUMBER: 7968 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H16N3O2Cl3 +INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N +INCHI: +SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Prochloraz +RETENTION_TIME: 7.089308 +PRECURSOR_MZ: 376.0388 +COLLISION_ENERGY: +NUM PEAKS: 3 +265.95453 2776909.0 +308.00125 53942956.0 +376.03964 3704219.0 + +SCANNUMBER: 2214 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +INCHI: +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Prometon_1 +RETENTION_TIME: 3.185351 +PRECURSOR_MZ: 226.1667 +COLLISION_ENERGY: +NUM PEAKS: 16 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OC(=Nc1ccccc1)C1=C(C)OCCC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyracarbolid +RETENTION_TIME: 4.72542 +PRECURSOR_MZ: 218.1182 +COLLISION_ENERGY: +NUM PEAKS: 8 +92.04956 222486.0 +95.04928 559755.0 +97.02871 2882447.0 +97.06489 514552.0 +105.04477 279492.0 +107.04936 2653095.0 +115.03907 949155.0 +125.05998 14590636.0 + +SCANNUMBER: 3684 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H13N3 +INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N +INCHI: +SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyrimethanil +RETENTION_TIME: 5.598423 +PRECURSOR_MZ: 200.1186 +COLLISION_ENERGY: +NUM PEAKS: 43 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NHDHVHZZCFYRSB-INIZCTEOSA-N +INCHI: +SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyriproxyfen +RETENTION_TIME: 7.483148 +PRECURSOR_MZ: 322.1441 +COLLISION_ENERGY: +NUM PEAKS: 21 +91.05465 1995486.0 +95.04953 2794273.0 +96.04461 57722984.0 +105.04505 1487815.0 +105.0702 2138528.0 +115.05464 2166874.0 +119.04944 13154060.0 +128.06239 2789226.0 +129.07021 18069414.0 +133.06531 2250340.0 +134.07285 5007071.0 +141.07028 4802710.0 +153.07043 578116.0 +155.06065 601649.0 +157.06509 3489445.0 +170.07298 834102.0 +181.06517 682957.0 +185.05991 13867037.0 +186.06801 602621.0 +194.07315 653455.0 +199.07576 804230.0 + +SCANNUMBER: 5448 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H19NO2 +INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N +INCHI: +SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mepronil +RETENTION_TIME: 6.63015 +PRECURSOR_MZ: 270.1492 +COLLISION_ENERGY: +NUM PEAKS: 8 +91.05465 4818532.0 +107.04936 268915.0 +108.0449 232011.0 +109.0651 1528311.0 +111.04436 177960.0 +119.04979 16405699.0 +119.0592 353581.0 +136.03949 166339.0 + +SCANNUMBER: 3190 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N +INCHI: +SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spiroxamine_2 +RETENTION_TIME: 4.628222 +PRECURSOR_MZ: 298.2747 +COLLISION_ENERGY: 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+INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Clothianidin +RETENTION_TIME: 2.767634 +PRECURSOR_MZ: 250.0162 +COLLISION_ENERGY: +NUM PEAKS: 12 +113.01702 68898.0 +131.96729 1556136.0 +146.97801 24619.0 +168.04659 701063.0 +169.05435 2394222.0 +172.98125 33776.0 +174.9729 46060.0 +203.01552 30320.0 +204.02304 121736.0 +206.01546 199604.0 +220.01871 34828.0 +250.01668 782407.0 + +SCANNUMBER: 4651 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H13N4O2ClS +INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyazofamid +RETENTION_TIME: 6.824718 +PRECURSOR_MZ: 325.0526 +COLLISION_ENERGY: +NUM PEAKS: 14 +108.01175 7160721.0 +216.03249 215458.0 +217.0407 634975.0 +218.0482 106134.0 +225.11369 156877.0 +226.12143 91884.0 +233.06017 429313.0 +251.07034 448093.0 +251.10664 310661.0 +261.09036 1553497.0 +279.10236 522333.0 +325.052 1817226.0 +325.14325 121241.0 +325.23611 85648.0 + +SCANNUMBER: 2873 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H9N4OCl2F3S +INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ethiprole +RETENTION_TIME: 5.828761 +PRECURSOR_MZ: 396.991 +COLLISION_ENERGY: +NUM PEAKS: 11 +212.94865 522963.0 +227.9595 466048.0 +240.95441 720208.0 +254.9706 13822754.0 +263.97287 158454.0 +271.93167 238242.0 +288.95517 162603.0 +288.96835 478467.0 +315.97946 548987.0 +323.93817 233169.0 +350.94952 1933706.0 + +SCANNUMBER: 3176 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H18O5S +INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N +INCHI: +SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ethofumesate +RETENTION_TIME: 6.01901 +PRECURSOR_MZ: 287.0957 +COLLISION_ENERGY: +NUM PEAKS: 10 +121.06523 2086509.0 +149.09618 158152.0 +161.0601 278315.0 +162.0676 51729.0 +163.07561 321436.0 +179.07047 102226.0 +241.05281 803837.0 +259.06424 3450423.0 +277.07498 105295.0 +287.09497 1000737.0 + +SCANNUMBER: 4022 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H17N3OS +INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N +INCHI: +SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenamidone +RETENTION_TIME: 6.626915 +PRECURSOR_MZ: 312.1172 +COLLISION_ENERGY: +NUM PEAKS: 23 +92.0498 32114948.0 +103.05439 9639649.0 +104.04984 654872.0 +118.05279 339058.0 +120.081 4707760.0 +124.07605 564026.0 +133.06364 333596.0 +133.07642 2035568.0 +134.07159 10042268.0 +150.02492 4123380.0 +158.07153 1565433.0 +161.07108 557286.0 +165.04834 2679578.0 +170.09679 350930.0 +194.09637 1767185.0 +195.09152 465030.0 +206.08372 504328.0 +207.06779 429040.0 +211.12321 535099.0 +219.09235 850480.0 +221.0947 1138537.0 +236.11884 5452674.0 +237.04855 688489.0 + +SCANNUMBER: 3428 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H4N4OCl2F6S +INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N +INCHI: +SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fipronil +RETENTION_TIME: 6.367518 +PRECURSOR_MZ: 436.9474 +COLLISION_ENERGY: +NUM PEAKS: 44 +85.96982 4313.0 +113.00444 3712.0 +113.98832 5133.0 +139.99144 7362.0 +212.94781 4882.0 +221.00912 225249.0 +227.95949 26131.0 +228.96689 57334.0 +229.97443 5477.0 +238.95135 20431.0 +239.95872 31698.0 +240.95441 5173.0 +246.00426 38514.0 +246.98785 4361.0 +249.00337 20177.0 +252.98164 49955.0 +253.96179 34002.0 +254.96948 369569.0 +255.97771 5120.0 +256.92007 8581.0 +257.96988 6310.0 +258.00436 15884.0 +262.96518 141114.0 +263.94986 4319.0 +264.95398 10810.0 +265.00839 13074.0 +266.97012 5374.0 +270.00439 13928.0 +270.92358 71148.0 +277.9621 52537.0 +280.97632 110429.0 +281.98138 13157.0 +284.00772 9139.0 +285.01489 32296.0 +287.96118 3855.0 +289.97687 181252.0 +305.97165 38958.0 +314.97189 30271.0 +315.97946 17897.0 +319.98468 18911.0 +332.98279 23894.0 +341.94772 7327.0 +350.94775 6206.0 +367.95102 6446.0 + +SCANNUMBER: 3663 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13N3O2F4S +INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N +INCHI: +SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Flufenacet +RETENTION_TIME: 6.476889 +PRECURSOR_MZ: 364.0744 +COLLISION_ENERGY: +NUM PEAKS: 5 +124.05603 201655.0 +152.0509 5487354.0 +152.08713 528888.0 +194.09782 19271964.0 +364.07422 2107439.0 + +SCANNUMBER: 7986 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H21N2O2ClS +INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N +INCHI: +SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Hexythiazox +RETENTION_TIME: 7.46046 +PRECURSOR_MZ: 353.1096 +COLLISION_ENERGY: +NUM PEAKS: 18 +115.0543 1419536.0 +116.06212 1728574.0 +117.05739 141175.0 +125.01533 77703.0 +132.08089 464129.0 +133.06488 142255.0 +133.08878 1059309.0 +140.04968 116606.0 +141.05769 118308.0 +143.06068 285902.0 +151.03107 3098662.0 +153.03435 252766.0 +159.06828 444319.0 +168.05769 6763262.0 +176.02615 779438.0 +194.03688 1165217.0 +210.01369 101590.0 +228.02509 203533.0 + +SCANNUMBER: 6090 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H14N2O2S +INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N +INCHI: +SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mefenacet +RETENTION_TIME: 7.143147 +PRECURSOR_MZ: 299.0857 +COLLISION_ENERGY: +NUM PEAKS: 10 +91.05441 4904942.0 +93.07003 396728.0 +95.04928 309109.0 +103.05439 240325.0 +105.05748 315163.0 +118.06553 748880.0 +120.081 20302168.0 +136.02161 2145909.0 +148.0759 2833957.0 +152.01669 272045.0 + +SCANNUMBER: 1880 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H13NO7S +INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N +INCHI: +SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mesotrione +RETENTION_TIME: 4.438974 +PRECURSOR_MZ: 340.0492 +COLLISION_ENERGY: +NUM PEAKS: 21 +92.0498 20384.0 +94.02896 22521.0 +95.01298 42541.0 +104.01339 1414098.0 +107.0131 68271.0 +108.02079 22960.0 +111.04435 27776.0 +119.01284 29585.0 +122.02398 38301.0 +136.03949 15704.0 +154.97983 175640.0 +166.0137 179306.0 +170.00336 47194.0 +182.0032 34021.0 +214.06305 78325.0 +216.00862 81842.0 +227.99644 875193.0 +260.02258 25724.0 +275.03772 37760.0 +293.04776 19676.0 +294.05606 18376.0 + +SCANNUMBER: 2365 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H21N5OS +INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N +INCHI: +SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Methoprotryne +RETENTION_TIME: 4.953537 +PRECURSOR_MZ: 272.1545 +COLLISION_ENERGY: +NUM PEAKS: 15 +91.03273 1224280.0 +103.03277 469421.0 +108.05575 1098439.0 +116.0279 2387399.0 +125.0825 7238442.0 +150.07768 1073510.0 +152.09319 544524.0 +156.03424 386143.0 +156.05936 523005.0 +158.04967 579874.0 +170.04977 30639952.0 +198.08067 12326767.0 +212.09639 2176296.0 +230.10741 452827.0 +240.1284 1276547.0 + +SCANNUMBER: 1932 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H14N4OS +INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N +INCHI: +SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Metribuzin +RETENTION_TIME: 4.458099 +PRECURSOR_MZ: 215.0965 +COLLISION_ENERGY: +NUM PEAKS: 62 +85.08886 22454.0 +87.00137 169483.0 +88.00926 84542.0 +89.01718 426359.0 +95.06072 92527.0 +96.04461 50118.0 +97.06514 96987.0 +98.05901 20223.0 +99.09205 39234.0 +104.02791 100681.0 +108.06841 101836.0 +109.07641 56085.0 +110.06014 53533.0 +110.08431 26239.0 +114.03733 55997.0 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C10H19N5S +INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N +INCHI: +SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Prometryne +RETENTION_TIME: 4.990861 +PRECURSOR_MZ: 242.1439 +COLLISION_ENERGY: +NUM PEAKS: 15 +85.05116 4457818.0 +91.03273 8009682.0 +96.05572 6069758.0 +102.03746 367626.0 +110.04619 4165152.0 +110.0716 444450.0 +113.0825 1093208.0 +116.0279 11189147.0 +138.07761 4951850.0 +144.05917 3781341.0 +158.04646 408855.0 +158.04967 34215304.0 +173.50693 425480.0 +186.08095 16656961.0 +200.09659 2036050.0 + +SCANNUMBER: 8415 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H25N2OClS +INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N +INCHI: +SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Pyridaben +RETENTION_TIME: 7.556859 +PRECURSOR_MZ: 365.1459 +COLLISION_ENERGY: +NUM PEAKS: 3 +147.11726 1746679.0 +309.0834 39061400.0 +365.14478 6893662.0 + +SCANNUMBER: 1608 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H15N5S +INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Simetryn +RETENTION_TIME: 3.75983 +PRECURSOR_MZ: 214.1124 +COLLISION_ENERGY: +NUM PEAKS: 12 +91.03273 299056.0 +96.05597 10435853.0 +102.03746 159989.0 +113.0825 349517.0 +116.0279 6039216.0 +124.08718 4340512.0 +138.07761 424357.0 +144.05917 2698291.0 +158.04967 123923.0 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+186.98276 774653.0 +190.97755 43534.0 +198.94617 336099.0 +200.96233 30494.0 +212.00275 22753.0 +213.9933 128858.0 +218.9523 26640.0 +221.02235 12118.0 +222.03113 12834.0 +223.03876 132014.0 +226.96516 14865.0 +232.00861 308335.0 +245.96388 122236.0 +246.97118 31675.0 +256.99966 41655.0 +258.00772 138182.0 +271.01935 68960.0 +272.02798 110904.0 +273.035 1123625.0 +274.04276 16257.0 +279.98544 298347.0 +286.99054 64325.0 +287.99789 19349.0 +289.03033 15241.0 +306.99692 72556.0 +308.00412 68794.0 +336.99271 19232.0 + +SCANNUMBER: 2407 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H19N5S +INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N +INCHI: +SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Terbutryn +RETENTION_TIME: 4.990861 +PRECURSOR_MZ: 242.1439 +COLLISION_ENERGY: +NUM PEAKS: 15 +85.05116 4457818.0 +91.03273 8009682.0 +96.05572 6069758.0 +102.03746 367626.0 +110.04619 4165152.0 +110.0716 444450.0 +113.0825 1093208.0 +116.0279 11189147.0 +138.07761 4951850.0 +144.05917 3781341.0 +158.04646 408855.0 +158.04967 34215304.0 +173.50693 425480.0 +186.08095 16656961.0 +200.09659 2036050.0 + +SCANNUMBER: 1232 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H7N3S +INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N +INCHI: +SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Thiabendazole +RETENTION_TIME: 2.44406 +PRECURSOR_MZ: 202.0437 +COLLISION_ENERGY: +NUM PEAKS: 7 +92.0498 482307.0 +131.06062 3699935.0 +143.06068 408061.0 +158.07153 301732.0 +170.07179 139529.0 +175.03255 9873992.0 +202.04396 3731232.0 + +SCANNUMBER: 1685 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C10H9N4ClS +INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N +INCHI: +SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Thiacloprid +RETENTION_TIME: 4.159843 +PRECURSOR_MZ: 253.0315 +COLLISION_ENERGY: +NUM PEAKS: 6 +90.03403 1177314.0 +91.04182 256154.0 +98.99973 1052050.0 +108.0446 146293.0 +126.01085 11655971.0 +144.02113 633179.0 + +SCANNUMBER: 1108 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C8H10N5O3ClS +INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N +INCHI: +SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Thiamethoxam +RETENTION_TIME: 2.35524 +PRECURSOR_MZ: 292.0273 +COLLISION_ENERGY: +NUM PEAKS: 10 +131.96729 856494.0 +174.9729 61417.0 +180.04681 65222.0 +181.0547 129376.0 +210.05699 499700.0 +211.06477 3262623.0 +245.02655 33196.0 +246.0343 359117.0 +248.02554 112237.0 +292.02722 584625.0 + +SCANNUMBER: 2638 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C9H7N3S +INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N +INCHI: +SMILES: Cc1cccc2c1n1cnnc1s2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Tricyclazole +RETENTION_TIME: 5.514598 +PRECURSOR_MZ: 190.0439 +COLLISION_ENERGY: +NUM PEAKS: 10 +92.0498 1103195.0 +109.01101 3220386.0 +119.06059 619856.0 +127.02138 192273.0 +129.04501 178061.0 +130.04021 316945.0 +136.02161 16492967.0 +137.01691 212259.0 +163.03258 14491751.0 +190.04391 4390148.0 + +SCANNUMBER: 2801 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12N2OCl2 +INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N +INCHI: +SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenarimol +RETENTION_TIME: 6.876775 +PRECURSOR_MZ: 331.0412 +COLLISION_ENERGY: +NUM PEAKS: 60 +129.01041 62692.0 +138.99483 4713270.0 +139.00581 348352.0 +140.02657 87193.0 +149.01559 101793.0 +156.06877 160067.0 +157.07619 145321.0 +160.97346 447898.0 +161.97681 363570.0 +164.0265 120667.0 +165.07053 109460.0 +178.07843 118150.0 +183.0555 74353.0 +184.06332 56066.0 +185.07138 63091.0 +189.07033 2498508.0 +192.02161 92048.0 +192.04518 47251.0 +199.0313 150848.0 +200.03886 96007.0 +203.07297 92058.0 +204.08092 678200.0 +205.06487 253030.0 +205.08929 197254.0 +206.07339 64967.0 +212.03918 81877.0 +216.08105 187436.0 +217.06558 157687.0 +219.0323 135275.0 +220.0406 48463.0 +223.03162 1274143.0 +224.03886 340107.0 +225.04663 54849.0 +231.0923 53552.0 +232.07594 380360.0 +232.09967 52199.0 +232.99239 244669.0 +233.08405 997290.0 +235.00783 124586.0 +238.04195 729158.0 +240.05751 690775.0 +241.04176 517674.0 +241.06586 115853.0 +242.08463 143951.0 +243.09258 198185.0 +250.04214 378960.0 +251.0031 434485.0 +251.02657 76166.0 +251.05006 585923.0 +252.03401 1565574.0 +259.00827 2379846.0 +259.08661 47950.0 +266.03717 318342.0 +267.04504 216878.0 +267.06848 215642.0 +268.05276 3869425.0 +276.03445 91579.0 +277.0527 143152.0 +278.06161 515869.0 +279.06857 114232.0 + +SCANNUMBER: 3202 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17N4Cl +INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N +INCHI: +SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fenbuconazole +RETENTION_TIME: 7.045859 +PRECURSOR_MZ: 337.1223 +COLLISION_ENERGY: +NUM PEAKS: 9 +89.03882 491858.0 +91.05441 1708709.0 +103.05439 763259.0 +125.01532 31583906.0 +128.062 614101.0 +129.07021 1018109.0 +139.0309 716816.0 +155.06064 335216.0 +163.0309 736285.0 + +SCANNUMBER: 3422 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H8N5OCl2F +INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fluquinconazole +RETENTION_TIME: 7.093534 +PRECURSOR_MZ: 376.0173 +COLLISION_ENERGY: +NUM PEAKS: 22 +108.02471 848273.0 +123.99523 983397.0 +126.03514 85852.0 +158.97679 294325.0 +163.03033 1264696.0 +181.04097 120423.0 +195.05714 105799.0 +243.01224 134077.0 +244.01985 783328.0 +251.97818 94741.0 +272.01474 3792436.0 +278.98978 1325774.0 +279.97287 100928.0 +287.02576 171499.0 +306.98392 7738432.0 +313.02911 148350.0 +314.03632 96754.0 +324.99539 291864.0 +331.97888 91552.0 +339.01056 449848.0 +349.00613 731296.0 +349.98984 271485.0 + +SCANNUMBER: 1408 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H13N3OF2 +INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N +INCHI: +SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Flutriafol +RETENTION_TIME: 5.240544 +PRECURSOR_MZ: 302.1111 +COLLISION_ENERGY: +NUM PEAKS: 11 +109.04492 5549990.0 +113.03991 603136.0 +123.02199 197823.0 +123.02419 14667272.0 +123.03517 2231147.0 +137.03973 187845.0 +165.06996 216662.0 +194.05283 196543.0 +195.06081 577107.0 +214.05884 311976.0 +215.0668 353163.0 + +SCANNUMBER: 1202 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H8N2O +INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N +INCHI: +SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Fuberidazole +RETENTION_TIME: 2.456748 +PRECURSOR_MZ: 185.0715 +COLLISION_ENERGY: +NUM PEAKS: 15 +92.0498 2714348.0 +103.05439 924742.0 +118.05279 1356359.0 +119.06059 1561269.0 +128.04956 416024.0 +129.04501 934098.0 +129.05762 1711080.0 +130.06528 5627980.0 +131.06062 2006719.0 +142.05298 1703655.0 +143.06068 769483.0 +155.06064 2222038.0 +156.06877 35950644.0 +157.07619 39653584.0 +185.0714 6790632.0 + +SCANNUMBER: 1619 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +INCHI: +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyproconazole_1 +RETENTION_TIME: 6.138374 +PRECURSOR_MZ: 292.122 +COLLISION_ENERGY: +NUM PEAKS: 4 +89.03882 111896.0 +125.01532 6537308.0 +138.99483 329090.0 +139.00581 166501.0 + +SCANNUMBER: 1786 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +INCHI: +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Cyproconazole_2 +RETENTION_TIME: 6.36811 +PRECURSOR_MZ: 292.1225 +COLLISION_ENERGY: +NUM PEAKS: 4 +89.03882 144933.0 +125.01532 8553550.0 +138.99483 403028.0 +139.00581 198856.0 + +SCANNUMBER: 2657 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H19N3OCl2 +INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diclobutrazol +RETENTION_TIME: 6.830443 +PRECURSOR_MZ: 328.0983 +COLLISION_ENERGY: +NUM PEAKS: 11 +122.99965 485826.0 +125.01532 529574.0 +137.01562 496542.0 +158.97626 45675696.0 +164.03891 599051.0 +172.9556 1689517.0 +172.99223 1044544.0 +174.97104 486149.0 +186.97108 498843.0 +190.96622 746907.0 +199.00793 579087.0 + +SCANNUMBER: 4342 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C19H17N3O3Cl2 +INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N +INCHI: +SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Difenoconazole +RETENTION_TIME: 7.351549 +PRECURSOR_MZ: 406.0727 +COLLISION_ENERGY: +NUM PEAKS: 13 +129.07021 341601.0 +139.00626 338485.0 +141.01048 334473.0 +152.06247 924840.0 +153.07042 500230.0 +181.06517 598188.0 +187.03149 1315167.0 +188.03915 3752594.0 +215.02702 454036.0 +216.03418 363614.0 +223.00838 2665156.0 +251.0031 32513990.0 +264.98291 3756956.0 + +SCANNUMBER: 3119 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N3OCl2 +INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Diniconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 326.0832 +COLLISION_ENERGY: +NUM PEAKS: 52 +87.0807 115189.0 +110.0716 52760.0 +123.00002 65949.0 +136.00755 116731.0 +137.01562 125799.0 +141.07028 87788.0 +143.08594 53581.0 +145.0649 52799.0 +148.08749 54447.0 +150.02344 61653.0 +153.07042 57255.0 +154.07816 75541.0 +158.97679 4013011.0 +162.0233 223821.0 +164.03891 43958.0 +165.01022 141964.0 +166.0183 79777.0 +169.10155 324107.0 +170.97658 348553.0 +172.95621 929271.0 +172.96719 160833.0 +172.99223 196389.0 +175.0313 83110.0 +176.03931 389366.0 +179.02609 125863.0 +180.03384 98155.0 +182.07175 55824.0 +182.97643 126111.0 +184.99236 46623.0 +185.98766 43685.0 +189.0215 81465.0 +189.04662 463062.0 +190.02985 105876.0 +191.02502 124599.0 +193.04185 237565.0 +196.99208 133380.0 +203.03725 47288.0 +203.06287 40626.0 +204.07076 337511.0 +205.01678 42726.0 +207.0574 131489.0 +209.9998 62865.0 +216.03247 187324.0 +217.0407 287524.0 +224.01547 69804.0 +230.04839 54464.0 +234.04297 67828.0 +240.0096 86885.0 +252.00932 126391.0 +264.0097 43206.0 +270.01987 48934.0 +278.02554 102202.0 + +SCANNUMBER: 3124 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H13N3OClF +INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N +INCHI: +SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Epoxiconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 330.0806 +COLLISION_ENERGY: +NUM PEAKS: 12 +91.05464 783917.0 +101.03878 454726.0 +113.01572 623551.0 +113.04023 604178.0 +119.04978 1591248.0 +121.04307 362239.0 +121.04521 27069946.0 +123.02455 5942544.0 +123.03517 2030362.0 +129.04501 7068444.0 +138.99483 468356.0 +141.01048 1219612.0 + +SCANNUMBER: 2581 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H15N3O2Cl2 +INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N +INCHI: +SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Etaconazole +RETENTION_TIME: 6.802904 +PRECURSOR_MZ: 328.0626 +COLLISION_ENERGY: +NUM PEAKS: 10 +122.99965 480348.0 +125.01532 599928.0 +137.01562 455760.0 +158.97626 39434140.0 +164.03891 610435.0 +172.9556 1469728.0 +172.99223 970218.0 +174.97166 597883.0 +190.96622 527039.0 +199.00793 567443.0 + +SCANNUMBER: 1043 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C11H19N3O +INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N +INCHI: +SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ethirimol +RETENTION_TIME: 2.246086 +PRECURSOR_MZ: 210.1608 +COLLISION_ENERGY: +NUM PEAKS: 32 +93.07027 325229.0 +95.06072 869968.0 +95.08585 891568.0 +96.0446 781962.0 +97.03999 1008744.0 +98.06031 16588468.0 +105.07019 215544.0 +107.07314 1858556.0 +109.0761 345145.0 +110.06044 242964.0 +110.0716 341679.0 +110.09671 170712.0 +111.07922 353713.0 +112.11221 261603.0 +114.06642 269861.0 +120.081 391118.0 +122.07138 761007.0 +122.08405 230087.0 +122.09672 693029.0 +123.05569 456004.0 +124.06344 347297.0 +138.06627 3057256.0 +139.07446 2046408.0 +140.10709 14705233.0 +150.10286 1256237.0 +152.08211 570565.0 +165.10242 2897067.0 +166.09755 407251.0 +167.10577 1091732.0 +182.12912 2661313.0 +193.13402 1554662.0 +210.15997 2414378.0 + +SCANNUMBER: 2543 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C14H17N3OCl2 +INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N +INCHI: +SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Hexaconazole +RETENTION_TIME: 6.793731 +PRECURSOR_MZ: 314.0833 +COLLISION_ENERGY: +NUM PEAKS: 16 +115.05463 149487.0 +123.00002 104704.0 +125.0157 1580755.0 +129.01041 156034.0 +136.00755 162737.0 +139.00626 458884.0 +146.97656 554008.0 +149.01559 424582.0 +150.02344 1003022.0 +153.01047 351412.0 +158.97679 7629371.0 +170.97658 545468.0 +172.99223 112377.0 +174.97166 740773.0 +184.99236 690533.0 +188.98734 151249.0 + +SCANNUMBER: 3476 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C18H24N3OCl +INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N +INCHI: +SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Ipconazole +RETENTION_TIME: 7.112235 +PRECURSOR_MZ: 334.1694 +COLLISION_ENERGY: +NUM PEAKS: 18 +89.03882 79221.0 +95.08585 152078.0 +109.10148 351087.0 +115.05463 110112.0 +116.06245 125067.0 +125.01532 7756546.0 +128.06239 168573.0 +130.078 83461.0 +139.03134 219182.0 +142.07797 176298.0 +149.01559 120448.0 +151.03107 544953.0 +155.06064 99629.0 +156.09335 164234.0 +163.0309 672001.0 +165.04663 173374.0 +177.04655 269267.0 +191.06258 291856.0 + +SCANNUMBER: 3161 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H22N3OCl +INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N +INCHI: +SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Metconazole +RETENTION_TIME: 7.017605 +PRECURSOR_MZ: 320.1538 +COLLISION_ENERGY: +NUM PEAKS: 13 +95.08585 468079.0 +107.08563 155599.0 +125.01532 7873925.0 +128.06239 109318.0 +139.0309 414801.0 +141.07028 83342.0 +142.07797 413140.0 +151.03107 437268.0 +156.09335 90865.0 +163.0309 398692.0 +165.04663 82686.0 +177.04655 645875.0 +191.06258 194319.0 + +SCANNUMBER: 1883 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H12N2OClF +INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N +INCHI: +SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Nuarimol +RETENTION_TIME: 6.452959 +PRECURSOR_MZ: 315.0705 +COLLISION_ENERGY: +NUM PEAKS: 59 +113.03991 15277.0 +123.02419 689099.0 +123.03554 68936.0 +128.04956 14564.0 +129.01041 14843.0 +133.0451 22041.0 +138.99483 1332636.0 +139.00581 94456.0 +140.02657 19300.0 +146.06032 14189.0 +148.05606 39683.0 +149.01559 14981.0 +155.06064 19858.0 +156.06824 55221.0 +157.07619 36997.0 +164.0265 18608.0 +175.06673 21221.0 +176.05058 19072.0 +177.06996 49682.0 +183.0555 30209.0 +183.06081 88118.0 +184.06332 19768.0 +184.06868 59202.0 +196.06854 97299.0 +197.07671 61139.0 +203.0621 35166.0 +204.06998 19803.0 +204.08092 49291.0 +205.06487 29754.0 +207.06059 882384.0 +208.0686 634275.0 +209.07669 25592.0 +217.0218 165488.0 +219.03754 41019.0 +222.07198 384808.0 +223.03162 30017.0 +223.0799 43854.0 +224.08748 416242.0 +225.07111 247098.0 +225.09467 22048.0 +231.03761 14704.0 +232.07594 99246.0 +234.07179 197210.0 +235.032 192527.0 +235.05521 28642.0 +235.07939 264307.0 +236.06332 486776.0 +242.08463 14147.0 +243.03766 1030291.0 +250.06654 105369.0 +251.07462 143926.0 +251.0981 73184.0 +252.08234 1413294.0 +260.06421 35847.0 +261.08243 111553.0 +262.0907 121243.0 +263.09796 32958.0 +269.04013 16405.0 +270.04846 16960.0 + +SCANNUMBER: 1764 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H20N3OCl +INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N +INCHI: +SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Paclobutrazol +RETENTION_TIME: 6.358851 +PRECURSOR_MZ: 294.1362 +COLLISION_ENERGY: +NUM PEAKS: 22 +87.0807 394679.0 +89.03882 144548.0 +91.05441 100589.0 +95.04928 72012.0 +102.04659 60868.0 +103.05439 512214.0 +113.0154 191248.0 +115.0543 61507.0 +116.06211 61856.0 +125.01532 6037114.0 +126.01882 85997.0 +127.01254 4019573.0 +129.07021 226797.0 +130.078 602958.0 +137.01562 331896.0 +139.0309 780894.0 +140.99162 137268.0 +141.00285 65567.0 +141.01048 108664.0 +151.03107 202825.0 +165.04663 986782.0 +173.50876 86407.0 + +SCANNUMBER: 2459 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H15N3Cl2 +INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N +INCHI: +SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Penconazole +RETENTION_TIME: 6.747501 +PRECURSOR_MZ: 284.0724 +COLLISION_ENERGY: +NUM PEAKS: 5 +102.04659 746383.0 +122.99965 1405085.0 +137.01562 2859486.0 +158.97626 62049868.0 +172.99223 3885430.0 + +SCANNUMBER: 3131 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H17N3O2Cl2 +INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N +INCHI: +SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Propiconazole +RETENTION_TIME: 6.999194 +PRECURSOR_MZ: 342.0777 +COLLISION_ENERGY: +NUM PEAKS: 5 +122.99965 303053.0 +158.97626 24240670.0 +172.9556 1323126.0 +186.97108 391981.0 +190.96622 431621.0 + +SCANNUMBER: 2993 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C16H22N3OCl +INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N +INCHI: +SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Tebuconazole +RETENTION_TIME: 6.933391 +PRECURSOR_MZ: 308.1532 +COLLISION_ENERGY: +NUM PEAKS: 15 +89.03882 78455.0 +103.05439 150981.0 +115.0543 806550.0 +116.06211 1104744.0 +125.01532 7312966.0 +129.07021 192428.0 +130.078 394675.0 +133.06488 89665.0 +137.01562 81241.0 +139.0309 552019.0 +143.06068 143813.0 +144.09352 109186.0 +151.03107 2225088.0 +165.04663 474739.0 +179.0621 93619.0 + +SCANNUMBER: 1845 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C13H11N3OCl2F4 +INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N +INCHI: +SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Tetraconazole +RETENTION_TIME: 6.434036 +PRECURSOR_MZ: 372.0302 +COLLISION_ENERGY: +NUM PEAKS: 6 +115.05463 210733.0 +149.01559 493803.0 +150.02344 1143618.0 +158.97679 15780315.0 +176.96693 301907.0 +184.99236 249943.0 + +SCANNUMBER: 2640 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C15H15N3OClF3 +INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N +INCHI: +SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Triflumizole +RETENTION_TIME: 6.821252 +PRECURSOR_MZ: 346.094 +COLLISION_ENERGY: +NUM PEAKS: 2 +278.05542 29552484.0 +346.09351 955540.0 + +SCANNUMBER: 2549 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C17H20N3OCl +INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N +INCHI: +SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Triticonazole +RETENTION_TIME: 6.793731 +PRECURSOR_MZ: 318.1369 +COLLISION_ENERGY: +NUM PEAKS: 59 +89.03882 57349.0 +91.05464 43853.0 +95.04953 68354.0 +95.08585 78735.0 +105.04505 52373.0 +105.07019 44975.0 +109.06509 75668.0 +109.10148 51915.0 +113.01572 53023.0 +115.05463 68376.0 +123.0806 45319.0 +124.08866 67815.0 +125.0157 4347652.0 +127.01254 310325.0 +128.06239 303332.0 +130.078 46406.0 +138.99483 44710.0 +139.03134 105057.0 +141.0033 76537.0 +141.01048 71845.0 +141.07028 162099.0 +142.07797 64263.0 +145.0649 84426.0 +149.01559 164192.0 +150.97079 108504.0 +151.01263 78052.0 +151.03107 81877.0 +152.0202 168874.0 +152.06247 59642.0 +153.06992 138585.0 +154.07816 168480.0 +155.00728 52088.0 +155.06064 174636.0 +155.07307 63253.0 +155.08603 105852.0 +156.09389 497246.0 +160.97346 52002.0 +161.97681 59631.0 +162.0233 93274.0 +162.97058 1449389.0 +163.0309 743940.0 +165.04663 51233.0 +165.06996 567265.0 +166.07343 191274.0 +167.0768 126513.0 +167.08606 45824.0 +174.97041 93433.0 +175.0313 553302.0 +176.03931 76155.0 +177.04655 73758.0 +178.96568 128779.0 +181.10179 157033.0 +185.07611 76498.0 +188.98663 142622.0 +189.04662 686868.0 +189.05568 66741.0 +190.04179 48399.0 +191.06258 581232.0 +196.12456 74697.0 + +SCANNUMBER: 3229 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C43H69NO10 +INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N +INCHI: +SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Spinetoram L +RETENTION_TIME: 6.970665 +PRECURSOR_MZ: 760.5021 +COLLISION_ENERGY: +NUM PEAKS: 21 +85.06505 76410.0 +87.04429 159491.0 +95.04928 101292.0 +97.06514 990457.0 +98.09655 3217928.0 +99.04415 293676.0 +99.08067 604833.0 +101.06004 88798.0 +111.04435 94328.0 +115.0755 369305.0 +124.11241 164399.0 +125.05997 306356.0 +127.07556 185334.0 +142.12299 6861919.0 +157.08623 113064.0 +160.13321 150610.0 +169.10155 133452.0 +173.50752 93996.0 +183.11732 117521.0 +211.11166 121662.0 +213.09132 89441.0 + +SCANNUMBER: 3373 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C49H75NO13 +INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N +INCHI: +SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Emamectin benzoate +RETENTION_TIME: 6.999389 +PRECURSOR_MZ: 886.5328 +COLLISION_ENERGY: +NUM PEAKS: 11 +95.04928 292923.0 +98.06031 268499.0 +108.08107 688810.0 +109.10148 229513.0 +114.0916 233366.0 +119.08569 201386.0 +123.11689 375128.0 +126.09174 1876739.0 +140.10709 213152.0 +158.11794 18414448.0 +173.50876 230972.0 + +SCANNUMBER: 1283 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C20H33NO +INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N +INCHI: +SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: 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LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Formetanate_2 +RETENTION_TIME: 1.13043 +PRECURSOR_MZ: 222.1239 +COLLISION_ENERGY: +NUM PEAKS: 15 +91.05441 6330.0 +93.03365 27201.0 +107.04935 4024.0 +111.04435 131558.0 +115.05429 3711.0 +117.06996 5571.0 +118.04177 4476.0 +120.04462 274740.0 +121.03984 113412.0 +122.06016 7843.0 +124.07605 4049.0 +135.04427 4178.0 +145.06488 3067.0 +164.95049 3848.0 +165.1024 263802.0 + +SCANNUMBER: 1328 +PRECURSORTYPE: [M+H]+ +IONMODE: Positive +SPECTRUMTYPE: Centroid +FORMULA: C12H18N2O2 +INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N +INCHI: +SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O +AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ) +INSTRUMENT: LC Orbitrap Fusion Tribrid MS +INSTRUMENTTYPE: LC-ESI-Orbitrap +IONIZATION: ESI+ +LICENSE: CC BY-NC +COMMENT: +COMPOUND_NAME: Mexacarbate +RETENTION_TIME: 1.682191 +PRECURSOR_MZ: 223.1443 +COLLISION_ENERGY: +NUM PEAKS: 5 +134.07283 2632951.0 +136.07611 26036728.0 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