Mercurial > repos > recetox > matchms_similarity
diff test-data/convert/ms_lima_output.msp @ 1:872d8040f713 draft default tip
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a
| author | recetox |
|---|---|
| date | Thu, 12 Oct 2023 13:25:30 +0000 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/convert/ms_lima_output.msp Thu Oct 12 13:25:30 2023 +0000 @@ -0,0 +1,4848 @@ +FORMULA: C4H10NO3PS +INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N +SMILES: COP(=O)(N=C(O)C)SC +NAME: Acephate +RETENTIONTIME: 1.232997 +PRECURSORMZ: 184.0194 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: 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 + +FORMULA: C12H11NO2 +INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N +SMILES: CN=C(Oc1cccc2c1cccc2)O +NAME: Carbaryl +RETENTIONTIME: 5.259445 +PRECURSORMZ: 202.0863 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 1 +145.06491 1326147.0 + +FORMULA: C8H16NO5P +INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N +SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC +NAME: 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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 + +FORMULA: C9H11N2O2Br +INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N +SMILES: CON(C(=O)Nc1ccc(cc1)Br)C +NAME: Metobromuron +RETENTIONTIME: 5.555997 +PRECURSORMZ: 259.0081 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C9H11N2O2Cl +INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N +SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C +NAME: Monolinuron 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+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 + +FORMULA: C11H15NO2 +INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N +SMILES: CN=C(Oc1ccccc1C(C)C)O +NAME: Isoprocarb +RETENTIONTIME: 4.552796 +PRECURSORMZ: 194.1181 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +95.04929 1741248.0 +137.09615 1255669.0 +152.07103 658146.0 +194.11743 393850.0 + +FORMULA: C19H18N3O4Cl +INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N +SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC +NAME: Pyraclostrobin +RETENTIONTIME: 7.421628 +PRECURSORMZ: 388.107 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C14H20N2O +INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N +SMILES: 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+ +FORMULA: C15H10N2O3ClF3 +INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N +SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F +NAME: Triflumuron +RETENTIONTIME: 6.978649 +PRECURSORMZ: 359.0412 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C10H13NO2 +INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N +SMILES: CC(OC(=Nc1ccccc1)O)C +NAME: Propham +RETENTIONTIME: 6.134321 +PRECURSORMZ: 180.1022 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C11H15NO3 +INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N +SMILES: CN=C(Oc1ccccc1OC(C)C)O +NAME: Propoxur +RETENTIONTIME: 3.894733 +PRECURSORMZ: 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Imazalil +RETENTIONTIME: 3.913752 +PRECURSORMZ: 297.0566 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 17 +102.04659 83349.0 +109.0761 370634.0 +122.99966 169161.0 +129.07021 173674.0 +137.01562 175055.0 +138.02319 151710.0 +141.0703 676682.0 +149.01559 103927.0 +150.02344 201572.0 +158.97626 8128112.0 +164.03893 173925.0 +172.99223 1736974.0 +175.03131 122074.0 +176.0387 901695.0 +186.97179 139839.0 +200.98682 142186.0 +255.00883 411510.0 + +FORMULA: C9H10N5O2Cl +INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N +SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl +NAME: Imidacloprid +RETENTIONTIME: 3.079668 +PRECURSORMZ: 256.0602 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 36 +99.05553 45726.0 +105.04505 49039.0 +106.06546 54345.0 +107.06065 64812.0 +113.00283 42520.0 +119.04804 44604.0 +119.06059 69901.0 +120.05593 48869.0 +126.01085 269914.0 +127.01869 53555.0 +128.02625 263416.0 +131.06062 65155.0 +132.05562 39478.0 +133.06364 158210.0 +133.076 126641.0 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+174.05289 67561.0 +176.03242 127986.0 +177.04025 145377.0 +178.04784 4081576.0 +190.065 44917.0 +191.07323 105042.0 +204.02695 55744.0 +218.08452 1276107.0 +219.09236 53088.0 +220.05638 42611.0 +221.05324 329863.0 +233.05731 59799.0 +238.06659 64784.0 +240.06252 447032.0 +245.07082 222043.0 +247.06392 273902.0 +247.06705 1414469.0 +260.0687 348712.0 +267.07318 2569566.0 +273.06406 84541.0 +273.07617 78440.0 +286.07156 143270.0 +287.07932 2154516.0 +288.0871 575359.0 +330.08609 207585.0 + +FORMULA: C15H21NO4 +INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N +SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C +NAME: Metalaxyl +RETENTIONTIME: 5.550616 +PRECURSORMZ: 280.1547 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 24 +91.05441 81742.0 +105.06991 446715.0 +117.0574 85397.0 +118.06519 181419.0 +119.0857 203031.0 +120.081 86040.0 +121.08883 168662.0 +130.06528 459915.0 +131.0731 294735.0 +132.08089 1629425.0 +133.08878 1053467.0 +134.09659 2186175.0 +144.08099 390383.0 +145.08881 2412390.0 +146.09682 729220.0 +147.10434 123350.0 +148.11217 2255058.0 +150.09151 223495.0 +158.0966 105904.0 +160.11201 8036024.0 +162.12798 1800051.0 +164.10716 139534.0 +192.13879 614235.0 +220.13348 136200.0 + +FORMULA: C15H17N4Cl +INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N +SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N +NAME: Myclobutanil +RETENTIONTIME: 6.259462 +PRECURSORMZ: 289.1221 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 18 +89.03882 46919.0 +98.99973 29039.0 +115.05431 84807.0 +116.06212 93918.0 +125.01308 47666.0 +125.01533 2894088.0 +128.04958 45144.0 +130.06528 66651.0 +137.01562 42490.0 +149.01559 47429.0 +150.0106 90969.0 +151.03107 531808.0 +153.06992 32172.0 +164.02652 222253.0 +166.04185 38601.0 +168.09337 31175.0 +175.03131 41390.0 +178.04208 93247.0 + +FORMULA: C14H18N2O4 +INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N +SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O +NAME: Oxadixyl +RETENTIONTIME: 4.402048 +PRECURSORMZ: 279.1344 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C15H16N3O2Cl3 +INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N +SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl +NAME: Prochloraz +RETENTIONTIME: 7.089308 +PRECURSORMZ: 376.0388 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +265.95453 2776909.0 +308.00125 53942956.0 +376.03964 3704219.0 + +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +NAME: Prometon_1 +RETENTIONTIME: 3.185351 +PRECURSORMZ: 226.1667 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 + +FORMULA: C10H19N5O +INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N +SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +NAME: Prometon_2 +RETENTIONTIME: 3.288845 +PRECURSORMZ: 226.1663 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 +128.08185 4145137.0 +129.0112 167032.0 +138.07761 953215.0 +142.07253 8482599.0 +153.07755 208846.0 +168.0881 343548.0 +170.10394 12923365.0 +184.11964 137608.0 +226.16615 243943.0 + +FORMULA: C10H11N5O +INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N +SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O +NAME: Pymetrozine +RETENTIONTIME: 1.373368 +PRECURSORMZ: 218.1044 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +96.04461 383408.0 +105.04506 15166273.0 + +FORMULA: C13H15NO2 +INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N +SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1 +NAME: Pyracarbolid +RETENTIONTIME: 4.72542 +PRECURSORMZ: 218.1182 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C12H13N3 +INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N +SMILES: Cc1cc(C)nc(n1)Nc1ccccc1 +NAME: Pyrimethanil +RETENTIONTIME: 5.598423 +PRECURSORMZ: 200.1186 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 43 +91.05441 269141.0 +92.0498 1006183.0 +93.0575 798806.0 +95.04928 864623.0 +105.04505 538940.0 +107.06065 6806452.0 +115.05464 651194.0 +116.0497 189558.0 +117.0574 297627.0 +118.05279 470418.0 +118.06519 941436.0 +119.06059 1862863.0 +125.07124 2658422.0 +129.07021 373721.0 +131.06062 510426.0 +132.08089 163131.0 +139.05466 180641.0 +140.0497 332716.0 +141.05769 348146.0 +142.06525 1271766.0 +143.06068 2584610.0 +143.07307 643411.0 +154.06532 150404.0 +155.06065 150810.0 +156.06825 358067.0 +156.08081 843618.0 +158.08434 235445.0 +158.0966 250403.0 +159.09198 1057014.0 +166.06538 692025.0 +167.07332 885398.0 +168.06824 6869380.0 +173.10771 334158.0 +173.50755 193551.0 +181.07629 2021052.0 +182.08163 471666.0 +182.08427 7602030.0 +183.09206 8147444.0 +184.08679 232595.0 +185.09505 609372.0 +198.10313 499158.0 +199.11044 154902.0 +200.11862 13352280.0 + +FORMULA: C20H19NO3 +INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N +SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1 +NAME: Pyriproxyfen +RETENTIONTIME: 7.483148 +PRECURSORMZ: 322.1441 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C17H19NO2 +INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N +SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C +NAME: Mepronil +RETENTIONTIME: 6.63015 +PRECURSORMZ: 270.1492 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C18H35NO2 +INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N +SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC +NAME: Spiroxamine_2 +RETENTIONTIME: 4.628222 +PRECURSORMZ: 298.2747 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +100.11219 10585697.0 +102.09142 415934.0 +126.12786 286929.0 +144.13857 10367585.0 + +FORMULA: C18H24N3OCl +INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N +SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C +NAME: Tebufenpyrad +RETENTIONTIME: 7.223254 +PRECURSORMZ: 334.1692 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 17 +90.01088 682936.0 +91.05441 694638.0 +105.0702 2926113.0 +107.08593 482744.0 +117.02172 17275010.0 +117.06997 1213127.0 +119.0857 4335492.0 +130.02946 271510.0 +131.08559 179894.0 +132.09351 4494128.0 +145.05318 15327344.0 +145.10149 224176.0 +147.11679 8812113.0 +171.03239 1499108.0 +188.05853 456215.0 +200.05861 396435.0 +334.16821 933979.0 + +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +NAME: Terbumeton_1 +RETENTIONTIME: 3.185351 +PRECURSORMZ: 226.1667 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 16 +85.05116 254026.0 +85.07622 1248785.0 +86.03511 7693232.0 +96.05572 2045746.0 +97.03974 2776563.0 +99.06665 1175450.0 +100.05066 9824308.0 +110.04619 496522.0 +110.0716 223643.0 +114.06643 4195590.0 +128.08185 3094754.0 +138.07761 783556.0 +142.07253 19868644.0 +168.0881 278497.0 +170.10394 12296676.0 +184.11964 1858746.0 + +FORMULA: C10H19N5O +INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N +SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C +NAME: Terbumeton_2 +RETENTIONTIME: 3.288845 +PRECURSORMZ: 226.1663 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 22 +85.05116 203704.0 +85.07622 1795800.0 +86.03511 4360152.0 +96.05572 3992152.0 +97.03974 3296917.0 +99.06665 489124.0 +100.05066 11922340.0 +110.04619 311190.0 +110.0716 143123.0 +113.0825 152844.0 +114.06643 5615716.0 +125.0461 170765.0 +127.09787 169642.0 +128.08185 4145137.0 +129.0112 167032.0 +138.07761 953215.0 +142.07253 8482599.0 +153.07755 208846.0 +168.0881 343548.0 +170.10394 12923365.0 +184.11964 137608.0 +226.16615 243943.0 + +FORMULA: C14H16N3O2Cl +INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N +SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl +NAME: Triadimefon +RETENTIONTIME: 6.495691 +PRECURSORMZ: 294.101 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 34 +91.05441 220380.0 +93.03366 110759.0 +94.04145 226678.0 +95.04928 293143.0 +98.99973 2161492.0 +103.03109 47635.0 +105.04505 158971.0 +107.04936 77343.0 +109.0651 56624.0 +110.03504 91263.0 +110.99978 78358.0 +111.04436 239293.0 +113.0154 1133437.0 +119.04944 129126.0 +119.06059 60561.0 +120.05734 170448.0 +121.03985 123630.0 +125.01533 88037.0 +126.99488 4331208.0 +127.03099 234800.0 +129.01041 2984985.0 +133.10155 53571.0 +137.01562 52817.0 +139.00583 1903109.0 +141.0105 4051184.0 +146.07265 75724.0 +147.08089 154110.0 +155.02592 1609516.0 +159.02092 270169.0 +161.09631 105167.0 +173.50877 58953.0 +175.07544 124355.0 +190.09877 46793.0 +197.073 124633.0 + +FORMULA: C20H19N2O4F3 +INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N +SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC +NAME: Trifloxystrobin +RETENTIONTIME: 7.117416 +PRECURSORMZ: 409.1378 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 20 +89.03905 311273.0 +91.05465 552137.0 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+PRECURSORMZ: 299.0857 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C14H13NO7S +INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N +SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C +NAME: Mesotrione +RETENTIONTIME: 4.438974 +PRECURSORMZ: 340.0492 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C11H21N5OS +INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N +SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1 +NAME: Methoprotryne +RETENTIONTIME: 4.953537 +PRECURSORMZ: 272.1545 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C8H14N4OS +INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N +SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C +NAME: Metribuzin +RETENTIONTIME: 4.458099 +PRECURSORMZ: 215.0965 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 +114.99636 118244.0 +115.0202 36933.0 +116.01549 91102.0 +117.01186 22228.0 +123.05569 75674.0 +123.07951 19671.0 +124.06344 40346.0 +124.08718 18832.0 +125.07124 54613.0 +125.0825 115086.0 +126.10277 28501.0 +129.03598 19818.0 +130.03105 252134.0 +131.0276 22354.0 +131.03888 1631897.0 +139.03265 27241.0 +139.09824 52072.0 +140.04034 101100.0 +141.03566 33429.0 +141.04825 19469.0 +143.06389 91872.0 +144.03552 36694.0 +145.05458 227341.0 +147.91982 56049.0 +147.93188 52360.0 +147.93575 42677.0 +147.94106 55028.0 +153.07755 94895.0 +154.04378 27710.0 +155.05132 25496.0 +155.06427 49916.0 +156.05936 708006.0 +157.04344 120558.0 +157.05453 30768.0 +168.02261 18988.0 +170.07477 29338.0 +171.05882 968992.0 +171.07022 30976.0 +171.08282 34546.0 +172.07808 172693.0 +173.50877 74710.0 +182.03879 33707.0 +183.04619 29308.0 +184.05394 333698.0 +186.08231 47791.0 +187.10153 1851092.0 +215.09644 112225.0 + +FORMULA: C10H19N5S +INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N +SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1 +NAME: Prometryne +RETENTIONTIME: 4.990861 +PRECURSORMZ: 242.1439 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C19H25N2OClS +INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N +SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C +NAME: Pyridaben +RETENTIONTIME: 7.556859 +PRECURSORMZ: 365.1459 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 3 +147.11726 1746679.0 +309.0834 39061400.0 +365.14478 6893662.0 + +FORMULA: C8H15N5S +INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N +SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1 +NAME: Simetryn +RETENTIONTIME: 3.75983 +PRECURSORMZ: 214.1124 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 +166.10905 576911.0 +186.08095 411980.0 +214.11266 506708.0 + +FORMULA: C11H10N4O3Cl2F2S +INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N +SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C +NAME: Sulfentrazone +RETENTIONTIME: 4.825635 +PRECURSORMZ: 386.99 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 48 +92.03084 36986.0 +109.9793 24541.0 +111.99506 13105.0 +127.99009 18850.0 +136.99023 73690.0 +139.00583 127950.0 +145.95616 142592.0 +146.00066 61013.0 +146.96414 17631.0 +149.04001 58665.0 +155.00107 516575.0 +157.95639 179021.0 +163.96677 638082.0 +172.96719 294246.0 +173.50693 15383.0 +173.95125 25670.0 +173.97466 222766.0 +175.96661 26415.0 +178.01723 464585.0 +180.03255 13838.0 +182.01176 108423.0 +186.98276 774653.0 +190.97755 43534.0 +198.94617 336099.0 +200.96233 30494.0 +212.00275 22753.0 +213.9933 128858.0 +218.9523 26640.0 +221.02235 12118.0 +222.03113 12834.0 +223.03876 132014.0 +226.96516 14865.0 +232.00861 308335.0 +245.96388 122236.0 +246.97118 31675.0 +256.99966 41655.0 +258.00772 138182.0 +271.01935 68960.0 +272.02798 110904.0 +273.035 1123625.0 +274.04276 16257.0 +279.98544 298347.0 +286.99054 64325.0 +287.99789 19349.0 +289.03033 15241.0 +306.99692 72556.0 +308.00412 68794.0 +336.99271 19232.0 + +FORMULA: C10H19N5S +INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N +SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C +NAME: Terbutryn +RETENTIONTIME: 4.990861 +PRECURSORMZ: 242.1439 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C10H7N3S +INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N +SMILES: c1scc(n1)c1nc2c([nH]1)cccc2 +NAME: Thiabendazole +RETENTIONTIME: 2.44406 +PRECURSORMZ: 202.0437 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C10H9N4ClS +INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N +SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl +NAME: Thiacloprid +RETENTIONTIME: 4.159843 +PRECURSORMZ: 253.0315 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C8H10N5O3ClS +INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N +SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl +NAME: Thiamethoxam +RETENTIONTIME: 2.35524 +PRECURSORMZ: 292.0273 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C9H7N3S +INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N +SMILES: Cc1cccc2c1n1cnnc1s2 +NAME: Tricyclazole +RETENTIONTIME: 5.514598 +PRECURSORMZ: 190.0439 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C17H12N2OCl2 +INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N +SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +NAME: Fenarimol +RETENTIONTIME: 6.876775 +PRECURSORMZ: 331.0412 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C19H17N4Cl +INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N +SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl +NAME: Fenbuconazole +RETENTIONTIME: 7.045859 +PRECURSORMZ: 337.1223 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C16H8N5OCl2F +INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N +SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1 +NAME: Fluquinconazole +RETENTIONTIME: 7.093534 +PRECURSORMZ: 376.0173 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C16H13N3OF2 +INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N +SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O +NAME: Flutriafol +RETENTIONTIME: 5.240544 +PRECURSORMZ: 302.1111 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C11H8N2O +INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N +SMILES: c1coc(c1)c1nc2c([nH]1)cccc2 +NAME: Fuberidazole +RETENTIONTIME: 2.456748 +PRECURSORMZ: 185.0715 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +NAME: Cyproconazole_1 +RETENTIONTIME: 6.138374 +PRECURSORMZ: 292.122 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +89.03882 111896.0 +125.01532 6537308.0 +138.99483 329090.0 +139.00581 166501.0 + +FORMULA: C15H18N3OCl +INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N +SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1 +NAME: Cyproconazole_2 +RETENTIONTIME: 6.36811 +PRECURSORMZ: 292.1225 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 4 +89.03882 144933.0 +125.01532 8553550.0 +138.99483 403028.0 +139.00581 198856.0 + +FORMULA: C15H19N3OCl2 +INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N +SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1 +NAME: Diclobutrazol +RETENTIONTIME: 6.830443 +PRECURSORMZ: 328.0983 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C19H17N3O3Cl2 +INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N +SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl +NAME: Difenoconazole +RETENTIONTIME: 7.351549 +PRECURSORMZ: 406.0727 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C15H17N3OCl2 +INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N +SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1 +NAME: Diniconazole +RETENTIONTIME: 6.999194 +PRECURSORMZ: 326.0832 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C17H13N3OClF +INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N +SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl +NAME: Epoxiconazole +RETENTIONTIME: 6.999194 +PRECURSORMZ: 330.0806 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C14H15N3O2Cl2 +INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N +SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +NAME: Etaconazole +RETENTIONTIME: 6.802904 +PRECURSORMZ: 328.0626 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C11H19N3O +INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N +SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C +NAME: Ethirimol +RETENTIONTIME: 2.246086 +PRECURSORMZ: 210.1608 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 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+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 + +FORMULA: C17H22N3OCl +INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N +SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl +NAME: Metconazole +RETENTIONTIME: 7.017605 +PRECURSORMZ: 320.1538 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C17H12N2OClF +INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N +SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O +NAME: Nuarimol +RETENTIONTIME: 6.452959 +PRECURSORMZ: 315.0705 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C15H20N3OCl +INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N +SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl +NAME: Paclobutrazol +RETENTIONTIME: 6.358851 +PRECURSORMZ: 294.1362 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C13H15N3Cl2 +INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N +SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1 +NAME: Penconazole +RETENTIONTIME: 6.747501 +PRECURSORMZ: 284.0724 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +102.04659 746383.0 +122.99965 1405085.0 +137.01562 2859486.0 +158.97626 62049868.0 +172.99223 3885430.0 + +FORMULA: C15H17N3O2Cl2 +INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N +SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl +NAME: Propiconazole +RETENTIONTIME: 6.999194 +PRECURSORMZ: 342.0777 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 5 +122.99965 303053.0 +158.97626 24240670.0 +172.9556 1323126.0 +186.97108 391981.0 +190.96622 431621.0 + +FORMULA: C16H22N3OCl +INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N +SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O +NAME: Tebuconazole +RETENTIONTIME: 6.933391 +PRECURSORMZ: 308.1532 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C13H11N3OCl2F4 +INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N +SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F +NAME: Tetraconazole +RETENTIONTIME: 6.434036 +PRECURSORMZ: 372.0302 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C15H15N3OClF3 +INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N +SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1 +NAME: Triflumizole +RETENTIONTIME: 6.821252 +PRECURSORMZ: 346.094 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 2 +278.05542 29552484.0 +346.09351 955540.0 + +FORMULA: C17H20N3OCl +INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N +SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C +NAME: Triticonazole +RETENTIONTIME: 6.793731 +PRECURSORMZ: 318.1369 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +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 +NAME: Spinetoram L +RETENTIONTIME: 6.970665 +PRECURSORMZ: 760.5021 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +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 +NAME: Emamectin benzoate +RETENTIONTIME: 6.999389 +PRECURSORMZ: 886.5328 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +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 + +FORMULA: C20H33NO +INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N +SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C +NAME: Fenpropimorph +RETENTIONTIME: 4.613603 +PRECURSORMZ: 304.2642 +PRECURSORTYPE: [M+H]+ +INSTRUMENTTYPE: LC-ESI-Orbitrap +NUM PEAKS: 14 +91.05441 1025363.0 +98.09655 5764430.0 +102.09142 427096.0 +105.0699 3838997.0 +107.08563 608609.0 +116.10709 2962134.0 +117.06997 1187727.0 +119.08569 5923314.0 +130.1226 4460902.0 +132.09351 5501752.0 +145.10147 350602.0 +147.11678 29169826.0 +161.13254 881881.0 +304.26379 2555976.0 + +FORMULA: C21H24O4Cl2 +INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N +SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C 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