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IONS TITLE=CCMSLIB00001058220 PEPMASS=222.112653 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 14k FILENAME=d1f4a2e97d954ce29d6175d63347e8ca/Pesticide_Mix3_pos_14k.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_Carbofuran_C12H15NO3_Furadan [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C INCHI=InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14) INCHIAUX=DUEPRVBVGDRKAG-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058220 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058220 SCANS=2068 69.30289459228516 0.0 69.30343627929688 0.0 69.30398559570312 0.0 76.13800048828125 0.0 76.13862609863281 0.0 76.1392593383789 0.0 76.14177703857422 45272.83984375 76.144287109375 0.0 76.1449203491211 0.0 76.14555358886719 0.0 77.0350112915039 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222.06509399414062 262.0 234.07981872558594 171.0 237.0416259765625 310.0 239.07022094726562 1623.0 240.03103637695312 229.0 255.05718994140625 835.0 256.05731201171875 139.0 257.0832824707031 280.0 613.6581420898438 227.0 736.5725708007812 142.0 762.6309204101562 197.0 764.8550415039062 170.0 766.6343994140625 202.0 798.822509765625 239.0 860.4583740234375 162.0 923.635009765625 204.0 953.869140625 262.0 956.5231323242188 160.0 985.54638671875 147.0 1003.1394653320312 229.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058326 PEPMASS=260.090729 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix3_BA3_01_8693.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_3-Hydroxycarbofuran_C12H15NO4_3,7-Benzofurandiol, 2,3-dihydro-2,2-dimethyl-, 7-(methylcarbamate) [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C INCHI=InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15) INCHIAUX=RHSUJRQZTQNSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058326 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058326 SCANS=308 72.04652404785156 150.0 74.93089294433594 140.0 75.59415435791016 160.0 84.94344329833984 164.0 87.04071807861328 154.0 90.03482055664062 162.0 91.04208374023438 2385.0 92.04725646972656 509.0 93.05220031738281 383.0 97.00591278076172 142.0 100.99332427978516 143.0 107.04532623291016 161.0 110.06253814697266 323.0 112.15845489501953 226.0 118.85197448730469 183.0 118.90756225585938 133.0 119.0618667602539 1579.0 120.06781005859375 229.0 127.01722717285156 244.0 130.03958129882812 260.0 130.07554626464844 197.0 135.08340454101562 560.0 135.99546813964844 160.0 136.02938842773438 176.0 136.77362060546875 181.0 138.0406036376953 130.0 142.93458557128906 306.0 144.9471435546875 1109.0 145.54510498046875 212.0 147.0565948486328 837.0 148.06399536132812 2046.0 149.01327514648438 232.0 149.06643676757812 252.0 157.5516815185547 186.0 164.90731811523438 148.0 166.5618896484375 237.0 168.025146484375 163.0 169.96006774902344 470.0 170.9722900390625 1119.0 171.8428497314453 210.0 171.91722106933594 151.0 171.95993041992188 5826.0 172.96487426757812 2889.0 173.1964569091797 175.0 179.00067138671875 539.0 185.05850219726562 160.0 188.9972686767578 174.0 192.00375366210938 161.0 192.0733642578125 222.0 201.9149932861328 215.0 203.06851196289062 747.0 214.0372772216797 317.0 221.06361389160156 158.0 227.14251708984375 204.0 228.97592163085938 377.0 233.61053466796875 153.0 236.95301818847656 167.0 242.03675842285156 257.0 242.08155822753906 2290.0 243.08517456054688 286.0 255.05117797851562 343.0 259.64508056640625 183.0 259.9739685058594 292.0 260.0027160644531 358.0 260.09039306640625 75719.0 260.16387939453125 164.0 261.0050354003906 701.0 261.09503173828125 3892.0 261.12939453125 3473.0 264.0950012207031 162.0 267.9266357421875 186.0 282.0139465332031 168.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058331 PEPMASS=224.092621 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix3_BA3_01_8693.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_Dioxacarb_C11H13NO4_Phenol, 2-(1,3-dioxolan-2-yl)-, methylcarbamate [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CNC(=O)OC1=CC=CC=C1C2OCCO2 INCHI=InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13) INCHIAUX=SDKQRNRRDYRQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058331 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058331 SCANS=324 70.82671356201172 139.0 70.8552017211914 129.0 72.03917694091797 129.0 72.05735778808594 183.0 73.02692413330078 345.0 74.60090637207031 139.0 75.53376770019531 146.0 77.0381088256836 28215.0 77.09239196777344 212.0 77.38326263427734 169.0 78.04244232177734 1879.0 78.32364654541016 205.0 78.85218811035156 154.0 78.92901611328125 110.0 79.00450897216797 141.0 79.39256286621094 185.0 79.59383392333984 142.0 80.02230834960938 114.0 81.03299713134766 14294.0 81.8734359741211 115.0 82.036865234375 632.0 82.08084106445312 103.0 84.50421142578125 149.0 85.0661849975586 203.0 88.59190368652344 150.0 88.85903930664062 121.0 89.79242706298828 192.0 90.90512084960938 221.0 91.0550537109375 3146.0 92.05693817138672 363.0 92.36614227294922 191.0 93.0703125 108.0 93.32237243652344 183.0 94.01889038085938 131.0 94.03970336914062 255.0 94.07839965820312 178.0 94.44338989257812 194.0 94.64500427246094 287.0 94.71800994873047 143.0 94.9607162475586 529.0 94.99433898925781 563.0 95.04931640625 233169.0 95.20132446289062 90.0 95.21910095214844 158.0 95.45459747314453 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141.05592346191406 267.0 141.95619201660156 102.0 143.02401733398438 158.0 144.958984375 153.0 145.0150146484375 109.0 149.01280212402344 474.0 149.05825805664062 337.0 150.0159149169922 160.0 152.0033416748047 198.0 152.04666137695312 141.0 152.93190002441406 154.0 154.82415771484375 208.0 160.90899658203125 116.0 160.9867706298828 287.0 162.0555877685547 8836.0 163.05908203125 839.0 163.11813354492188 163.0 164.4313507080078 103.0 165.04261779785156 151.0 165.99388122558594 127.0 166.0958709716797 269.0 166.43553161621094 104.0 166.5918426513672 201.0 167.0224609375 627.0 167.07110595703125 39799.0 167.16624450683594 298.0 167.26531982421875 123.0 167.42880249023438 181.0 168.02525329589844 137.0 168.07537841796875 2877.0 168.11668395996094 209.0 169.19578552246094 178.0 177.0251922607422 151.0 178.9991455078125 755.0 180.00131225585938 135.0 182.1075897216797 125.0 182.95062255859375 173.0 185.07470703125 193.0 186.5536651611328 177.0 191.03976440429688 147.0 195.03590393066406 109.0 197.01527404785156 691.0 198.96585083007812 193.0 201.00323486328125 107.0 216.02676391601562 99.0 217.01171875 193.0 224.17291259765625 169.0 225.03265380859375 135.0 225.0845489501953 173.0 235.26036071777344 156.0 237.1494903564453 136.0 253.04196166992188 389.0 271.0438232421875 116.0 272.6375427246094 217.0 273.0670166015625 114.0 699.9654541015625 201.0 707.7200317382812 173.0 727.5000610351562 104.0 740.7467651367188 131.0 794.0317993164062 153.0 813.9262084960938 194.0 824.1339111328125 229.0 828.7339477539062 185.0 846.9674072265625 181.0 852.2850341796875 208.0 859.5275268554688 108.0 867.5155639648438 268.0 893.777587890625 97.0 929.56787109375 191.0 939.0203857421875 114.0 960.3677368164062 217.0 961.8707275390625 170.0 984.2673950195312 235.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058340 PEPMASS=246.074814 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix3_BA3_01_8693.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_Dioxacarb_C11H13NO4_Phenol, 2-(1,3-dioxolan-2-yl)-, methylcarbamate [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CNC(=O)OC1=CC=CC=C1C2OCCO2 INCHI=InChI=1S/C11H13NO4/c1-12-11(13)16-9-5-3-2-4-8(9)10-14-6-7-15-10/h2-5,10H,6-7H2,1H3,(H,12,13) INCHIAUX=SDKQRNRRDYRQKY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058340 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058340 SCANS=319 70.87532043457031 217.0 72.12422943115234 92.0 79.10297393798828 249.0 82.0271987915039 150.0 83.36730194091797 157.0 84.96068572998047 116.0 85.11446380615234 267.0 90.90574645996094 131.0 91.64334869384766 100.0 92.05084991455078 166.0 93.01528930664062 121.0 93.04519653320312 2307.0 94.05184173583984 82.0 94.93833923339844 101.0 105.0276870727539 153.0 106.051025390625 145.0 111.05558776855469 7228.0 112.0591812133789 80.0 113.0611801147461 248.0 116.95970916748047 112.0 119.0244369506836 520.0 119.06353759765625 217.0 126.05602264404297 214.0 128.97520446777344 108.0 129.02059936523438 7431.0 137.03627014160156 1502.0 140.02960205078125 143.0 144.06118774414062 155.0 147.07373046875 127.0 148.071044921875 120.0 149.01510620117188 153.0 155.00070190429688 570.0 165.9939727783203 121.0 168.02757263183594 219.0 168.9994354248047 123.0 169.0350341796875 285.0 176.99656677246094 148.0 184.0021209716797 172.0 185.02151489257812 222.0 185.97970581054688 119.0 189.0487060546875 288.0 192.9810028076172 221.0 197.01123046875 160.0 200.00930786132812 123.0 200.97772216796875 281.0 202.0119171142578 331.0 202.0439453125 230.0 202.98046875 144.0 206.94105529785156 145.0 207.58164978027344 172.0 210.99929809570312 113.0 212.98297119140625 115.0 215.01889038085938 189.0 224.0287628173828 122.0 239.0623779296875 85.0 241.08358764648438 128.0 242.04739379882812 146.0 246.00389099121094 357.0 246.07435607910156 31470.0 246.21142578125 154.0 247.07806396484375 1747.0 248.06214904785156 145.0 249.01670837402344 96.0 255.09129333496094 83.0 264.07916259765625 167.0 389.9877014160156 115.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058343 PEPMASS=165.102722 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix3_BA3_01_8693.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_Fenuron_C9H12N2O_Urea, N,N-dimethyl-N'-phenyl- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CN(C)C(=O)NC1=CC=CC=C1 INCHI=InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12) INCHIAUX=XXOYNJXVWVNOOJ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058343 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058343 SCANS=311 70.59001922607422 229.0 71.0073471069336 115.0 71.06187438964844 266.0 71.25250244140625 159.0 71.49893188476562 50.0 71.66356658935547 285.0 71.95874786376953 154.0 71.99870300292969 696.0 72.04388427734375 120610.0 72.0853042602539 196.0 72.11725616455078 44.0 72.14250183105469 69.0 72.356201171875 73.0 72.37337493896484 102.0 72.44789123535156 51.0 72.53984832763672 45.0 72.79388427734375 65.0 72.87865447998047 41.0 72.8914566040039 190.0 72.93673706054688 184.0 72.99779510498047 148.0 73.0473403930664 3031.0 73.15448760986328 140.0 73.3154067993164 64.0 73.37133026123047 100.0 73.44072723388672 32.0 73.54058074951172 35.0 73.56574249267578 67.0 73.60845184326172 147.0 73.62582397460938 37.0 73.67060852050781 47.0 73.68701934814453 77.0 73.79749298095703 160.0 74.38719940185547 60.0 74.53511047363281 69.0 74.67879486083984 53.0 74.69758605957031 99.0 74.83035278320312 33.0 74.9360580444336 98.0 75.23033142089844 48.0 75.43621826171875 61.0 77.01705169677734 463.0 77.0385513305664 6570.0 77.903076171875 100.0 78.03382873535156 120.0 78.13399505615234 137.0 81.02947998046875 337.0 81.29808044433594 38.0 89.24114990234375 90.0 92.02404022216797 79.0 92.05006408691406 11529.0 92.86225891113281 235.0 93.05583190917969 967.0 93.75707244873047 44.0 95.04894256591797 8465.0 96.05052947998047 736.0 97.05805969238281 148.0 97.66902923583984 95.0 103.0636215209961 130.0 104.9264144897461 117.0 104.95014190673828 112.0 104.9714584350586 152.0 105.00300598144531 113.0 105.04468536376953 26480.0 105.36800384521484 62.0 105.43181610107422 85.0 106.0481185913086 2089.0 106.84483337402344 36.0 107.06096649169922 55.0 108.04987335205078 36.0 117.06513977050781 90.0 117.62800598144531 49.0 118.06741333007812 183.0 120.04454803466797 7761.0 120.0875015258789 213.0 120.18372344970703 126.0 123.01012420654297 126.0 123.04438018798828 955.0 123.73110961914062 109.0 132.06788635253906 530.0 137.0882110595703 136.0 138.9291229248047 111.0 142.93637084960938 160.0 143.29364013671875 75.0 148.9933319091797 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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_Isoproturon_C12H18N2O_Arelon [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C)C1=CC=C(C=C1)NC(=O)N(C)C INCHI=InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) INCHIAUX=PUIYMUZLKQOUOZ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058420 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058420 SCANS=433 72.04582214355469 361.0 74.00606536865234 148.0 75.00147247314453 123.0 76.92840576171875 124.0 81.05408477783203 170.0 82.19063568115234 117.0 82.95974731445312 158.0 88.1217041015625 141.0 90.039794921875 178.0 90.94529724121094 125.0 92.0486831665039 269.0 93.01991271972656 237.0 99.0334701538086 126.0 102.99358367919922 263.0 103.8926773071289 151.0 107.06025695800781 140.0 110.991943359375 194.0 112.94678497314453 172.0 112.98189544677734 170.0 116.02715301513672 2823.0 116.98577880859375 147.0 117.05558013916016 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856.599609375 200.0 935.4702758789062 201.0 945.7578125 285.0 968.8734741210938 150.0 971.0421752929688 164.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058428 PEPMASS=230.116272 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix3_BA3_01_8693.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_Fenobucarb_C12H17NO2_Bassa [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC(C)C1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14) INCHIAUX=DIRFUJHNVNOBMY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058428 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058428 SCANS=1170 76.93194580078125 181.0 90.94725799560547 175.0 105.07146453857422 304.0 107.04995727539062 171.0 107.95110321044922 294.0 108.95658111572266 349.0 110.10794830322266 238.0 114.92408752441406 310.0 120.01931762695312 234.0 121.02592468261719 435.0 121.03904724121094 489.0 121.97701263427734 209.0 123.99854278564453 400.0 124.98171997070312 816.0 131.9744873046875 262.0 136.9521026611328 190.0 142.98960876464844 815.0 143.01885986328125 223.0 143.94949340820312 435.0 144.00149536132812 331.0 146.96173095703125 420.0 153.95474243164062 366.0 156.95693969726562 200.0 167.91758728027344 172.0 168.00106811523438 178.0 170.97109985351562 704.0 171.94578552246094 209.0 172.09141540527344 454.0 173.0931854248047 1145.0 174.9835968017578 350.0 185.02903747558594 276.0 198.96315002441406 363.0 213.9994354248047 177.0 226.92620849609375 232.0 230.115478515625 389.0 231.1161346435547 442.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058435 PEPMASS=270.97879 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix3_BA3_01_8693.mzXML SEQ=*..* 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239.1254119873047 179.0 270.3180236816406 306.0 271.11285400390625 1177.0 271.1658020019531 799.0 272.15264892578125 645.0 771.8451538085938 172.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058440 PEPMASS=268.155396 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix3_BA3_01_8693.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_Diethofencarb_C14H21NO4_Powmil [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCOC1=C(C=C(C=C1)NC(=O)OC(C)C)OCC INCHI=InChI=1S/C14H21NO4/c1-5-17-12-8-7-11(9-13(12)18-6-2)15-14(16)19-10(3)4/h7-10H,5-6H2,1-4H3,(H,15,16) INCHIAUX=LNJNFVJKDJYTEU-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058440 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058440 SCANS=496 69.97224426269531 192.0 70.01873779296875 145.0 70.0674819946289 164.0 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881.6292114257812 283.0 969.5873413085938 299.0 973.755615234375 178.0 991.1605224609375 166.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058515 PEPMASS=511.026764 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix3_BA3_01_8693.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_Flufenoxuron_C21H11ClF6N2O3_N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32) INCHIAUX=RYLHNOVXKPXDIP-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058515 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058515 SCANS=640 113.84151458740234 250.0 116.10763549804688 236.0 140.03074645996094 221.0 141.0153350830078 2923.0 144.55789184570312 181.0 158.04052734375 3777.0 159.04730224609375 359.0 180.4630126953125 202.0 404.9559020996094 233.0 511.0287780761719 9859.0 512.0327758789062 2749.0 513.0247192382812 276.0 529.0252075195312 170.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058518 PEPMASS=539.97168 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix3_BA3_01_8693.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_Chlorfluazuron_C20H9Cl3F5N3O3_Benzamide, N-[[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias 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N-methyl-N''-nitro-N'-[(tetrahydro-3-furanyl)methyl]- [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CN=C(NCC1CCOC1)N[N+](=O)[O-] INCHI=InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) INCHIAUX=YKBZOVFACRVRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058401 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058401 SCANS=30 69.30323028564453 0.0 69.30335998535156 0.0 69.30349731445312 0.0 70.0642318725586 0.0 70.06436920166016 0.0 70.06451416015625 0.0 70.06548309326172 134548.28125 70.06659698486328 0.0 70.06673431396484 0.0 70.0668716430664 0.0 71.05990600585938 0.0 71.06005096435547 0.0 71.06019592285156 0.0 71.06076049804688 4270.62939453125 71.06143188476562 0.0 71.06156921386719 0.0 71.06171417236328 0.0 73.07521057128906 0.0 73.07536315917969 0.0 73.07550811767578 0.0 73.07640075683594 45408.0625 73.0772476196289 0.0 73.07740020751953 0.0 73.07754516601562 0.0 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0.0 424.1445007324219 0.0 424.1465759277344 0.0 434.3291015625 0.0 434.33123779296875 0.0 434.3333740234375 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058493 PEPMASS=426.106631 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix4_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Azoxystrobin_C22H17N3O5_Methyl (2E)-2-(2-{[6-(2-cyanophenoxy)pyrimidin-4-yl]oxy}phenyl)-3-methoxyprop-2-enoate [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=COC=C(C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)C(=O)OC INCHI=InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3/b17-13+ INCHIAUX=WFDXOXNFNRHQEC-GHRIWEEISA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058493 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0.0 297.96905517578125 0.0 297.97027587890625 0.0 297.97149658203125 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058503 PEPMASS=343.040527 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix4_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Pyrimethanil_C12H13N3_2-Pyrimidinamine, 4,6-dimethyl- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC1=CC(=NC(=N1)N)C INCHI=InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9) INCHIAUX=IDQNBVFPZMCDDN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058503 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058503 SCANS=2173 69.30320739746094 0.0 69.3033447265625 0.0 69.30348205566406 0.0 73.1014633178711 0.0 73.10161590576172 0.0 73.10176086425781 0.0 73.10235595703125 1040.3447265625 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0.0 398.97705078125 0.0 398.97894287109375 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058508 PEPMASS=391.200033 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix4_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Boscalid_C18H12Cl2N2O_3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)- [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) INCHIAUX=WYEMLYFITZORAB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058508 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058508 SCANS=2268 69.3032455444336 0.0 69.30338287353516 0.0 69.30352020263672 0.0 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412.06536865234375 0.0 444.42913818359375 0.0 444.4313659667969 0.0 444.43359375 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058554 PEPMASS=429.070984 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix4_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Carfentrazone-ethyl_C15H14Cl2F3N3O3_alpha,2-Dichloro-5-[4-(difluoromethyl)-4,5-dihydro-3-methyl-5-oxo-1H-1,2,4-triazol-1-yl]-4-fluorobenzenepropanoic acid ethyl ester [M+NH3+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl INCHI=InChI=1S/C15H14Cl2F3N3O3/c1-3-26-13(24)10(17)4-8-5-12(11(18)6-9(8)16)23-15(25)22(14(19)20)7(2)21-23/h5-6,10,14H,3-4H2,1-2H3 INCHIAUX=MLKCGVHIFJBRCD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058554 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373.0461120605469 0.0 378.7751770019531 0.0 378.77691650390625 0.0 378.7786865234375 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058587 PEPMASS=386.077393 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix4_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Benzoximate_C18H18ClNO5_Methanone, (benzoyloxy)(3-chloro-2,6-dimethoxyphenyl)-, O-ethyloxime, (Z)- [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCON=C(C1=C(C=CC(=C1OC)Cl)OC)OC(=O)C2=CC=CC=C2 INCHI=InChI=1S/C18H18ClNO5/c1-4-24-20-17(25-18(21)12-8-6-5-7-9-12)15-14(22-2)11-10-13(19)16(15)23-3/h5-11H,4H2,1-3H3/b20-17- INCHIAUX=BZMIHNKNQJJVRO-JZJYNLBNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058587 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058587 SCANS=2624 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2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C INCHI=InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 INCHIAUX=RRZXIRBKKLTSOM-XPNPUAGNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058618 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058618 SCANS=2993 69.30323028564453 0.0 69.30335998535156 0.0 69.30349731445312 0.0 70.07271575927734 0.0 70.0728530883789 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0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058620 PEPMASS=890.528486 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix4_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Avermectin B1b_C48H72O14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside [M+NH3+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C 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B1b_C48H72O14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C INCHI=InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 INCHIAUX=RRZXIRBKKLTSOM-XPNPUAGNSA-N PUBMED=N/A 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Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix4_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Eprinomectin_C50H75NO14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2R)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside [M-H2O+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC(=O)C)OC)OC)C)C 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FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix4_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Ivermectin_C48H74O14_22,23-dihydroavermectin B1 [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C INCHI=InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30?,31?,33+,34-,35-,36+,37+,38-,39-,40+,41-,42?,43+,44-,45+,47+,48+/m0/s1 INCHIAUX=AZSNMRSAGSSBNP-QXOSRRPNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058666 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058666 SCANS=3240 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309.14202880859375 0.0 309.1471862792969 0.0 309.15234375 0.0 365.0989685058594 0.0 365.1055908203125 0.0 365.1122131347656 0.0 365.1452941894531 372139.1875 365.17840576171875 0.0 365.1850280761719 0.0 365.191650390625 0.0 382.4765625 0.0 382.4836730957031 0.0 382.4907531738281 0.0 382.5191345214844 109318.5390625 382.54754638671875 0.0 382.55462646484375 0.0 382.5617370605469 0.0 393.9306945800781 0.0 393.9381103515625 0.0 393.9455261230469 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058522 PEPMASS=223.075424 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix2_BA2_01_8692.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide2_Aldicarb sulfone_C7H14N2O4S_Propanal, 2-methyl-2-(methylsulfonyl)-, O-[(methylamino)carbonyl]oxime, (1E)- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C)(C=NOC(=O)NC)S(=O)(=O)C INCHI=InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+ INCHIAUX=YRRKLBAKDXSTNC-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058522 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058522 SCANS=264 70.02607727050781 177.0 75.02899932861328 164.0 76.03984069824219 5440.0 77.04115295410156 554.0 77.05923461914062 156.0 79.78655242919922 211.0 81.00045776367188 2811.0 81.05706024169922 211.0 82.00480651855469 173.0 84.96675872802734 195.0 86.0594253540039 16025.0 87.04507446289062 220.0 87.06676483154297 540.0 100.99197387695312 199.0 103.92933654785156 168.0 104.00521850585938 408.0 105.03559875488281 224.0 106.03441619873047 289.0 109.01166534423828 164.0 112.9968490600586 316.0 117.06407928466797 146.0 118.94501495361328 329.0 124.02567291259766 156.0 127.01825714111328 764.0 130.9434051513672 250.0 131.00201416015625 554.0 132.0706787109375 371.0 136.95626831054688 245.0 137.02076721191406 194.0 138.96302795410156 165.0 141.25010681152344 172.0 144.531982421875 159.0 146.90733337402344 137.0 148.04306030273438 2615.0 149.01150512695312 451.0 150.02500915527344 440.0 151.0279541015625 1252.0 151.91358947753906 279.0 154.97523498535156 186.0 160.97210693359375 212.0 165.048583984375 938.0 166.0506134033203 2862.0 167.04603576660156 600.0 182.95437622070312 347.0 210.99432373046875 742.0 214.08572387695312 239.0 223.10276794433594 195.0 225.04364013671875 160.0 229.0068817138672 261.0 279.04705810546875 144.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058524 PEPMASS=245.057343 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix2_BA2_01_8692.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide2_Aldicarb sulfone_C7H14N2O4S_Propanal, 2-methyl-2-(methylsulfonyl)-, O-[(methylamino)carbonyl]oxime, (1E)- [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C)(C=NOC(=O)NC)S(=O)(=O)C INCHI=InChI=1S/C7H14N2O4S/c1-7(2,14(4,11)12)5-9-13-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+ INCHIAUX=YRRKLBAKDXSTNC-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058524 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058524 SCANS=255 72.04535675048828 206.0 76.95158386230469 277.0 95.0240249633789 156.0 98.02253723144531 123.0 102.98307037353516 353.0 108.04240417480469 514.0 108.99952697753906 101.0 109.04974365234375 2973.0 110.0517349243164 299.0 116.96884155273438 105.0 117.40208435058594 188.0 130.0065155029297 21044.0 131.00341796875 248.0 132.10545349121094 153.0 138.90789794921875 105.0 140.9722442626953 130.0 141.42742919921875 143.0 144.02182006835938 3135.0 144.2590789794922 215.0 145.02774047851562 107.0 148.0162811279297 344.0 161.99732971191406 451.0 165.02642822265625 161.0 165.06398010253906 2846.0 165.7930145263672 134.0 165.8709716796875 136.0 166.0722198486328 14356.0 166.35496520996094 91.0 167.07676696777344 1016.0 167.1318817138672 144.0 170.0265350341797 405.0 171.0362548828125 296.0 172.10003662109375 156.0 176.9320831298828 102.0 177.03900146484375 143.0 180.9280548095703 98.0 181.06048583984375 381.0 188.03379821777344 475.0 189.03404235839844 124.0 198.05894470214844 142.0 206.0445556640625 102.0 211.0708770751953 156.0 230.84591674804688 133.0 242.05291748046875 109.0 243.25514221191406 112.0 243.30996704101562 130.0 243.83421325683594 106.0 244.9483184814453 307.0 245.05728149414062 36329.0 245.2180633544922 237.0 246.0569610595703 1230.0 259.9836730957031 141.0 295.08123779296875 125.0 342.8349304199219 114.0 353.8895263671875 97.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058534 PEPMASS=207.080383 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix2_BA2_01_8692.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide2_Aldicarb sulfoxide_C7H14N2O3S_Propanal, 2-methyl-2-(methylsulfinyl)-, O-[(methylamino)carbonyl]oxime, (1E)- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C)(C=NOC(=O)NC)S(=O)C INCHI=InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+ INCHIAUX=BXPMAGSOWXBZHS-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058534 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058534 SCANS=249 72.04476165771484 317.0 74.00416564941406 247.0 76.03855895996094 913.0 78.99707794189453 518.0 84.96186828613281 413.0 86.05933380126953 2992.0 87.06037139892578 696.0 89.04165649414062 9026.0 90.04437255859375 359.0 105.01543426513672 201.0 105.03710174560547 423.0 107.06060791015625 171.0 108.95658874511719 196.0 120.97687530517578 179.0 123.02525329589844 332.0 127.28382110595703 283.0 132.0497283935547 321.0 134.07177734375 197.0 143.08856201171875 192.0 145.04977416992188 199.0 149.06163024902344 237.0 151.9381866455078 227.0 167.03323364257812 229.0 174.9878692626953 240.0 177.5968017578125 275.0 182.05972290039062 189.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058537 PEPMASS=229.062363 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix2_BA2_01_8692.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide2_Aldicarb sulfoxide_C7H14N2O3S_Propanal, 2-methyl-2-(methylsulfinyl)-, O-[(methylamino)carbonyl]oxime, (1E)- [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C)(C=NOC(=O)NC)S(=O)C INCHI=InChI=1S/C7H14N2O3S/c1-7(2,13(4)11)5-9-12-6(10)8-3/h5H,1-4H3,(H,8,10)/b9-5+ INCHIAUX=BXPMAGSOWXBZHS-WEVVVXLNSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058537 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058537 SCANS=247 72.07975006103516 108.0 72.95820617675781 144.0 72.99852752685547 197.0 74.00641632080078 1171.0 75.0072250366211 253.0 76.81090545654297 163.0 77.05545043945312 185.0 77.29391479492188 207.0 78.99348449707031 241.0 79.66026306152344 111.0 81.06684112548828 140.0 84.08208465576172 129.0 87.0294418334961 220.0 88.02299499511719 475.0 88.98591613769531 141.0 89.01628112792969 1622.0 90.15924072265625 230.0 90.63931274414062 174.0 90.94840240478516 219.0 92.04778289794922 158.0 96.5630111694336 208.0 97.0030517578125 169.0 97.04761505126953 140.0 100.02124786376953 270.0 101.04144287109375 236.0 105.91901397705078 207.0 107.99683380126953 154.0 108.04219055175781 332.0 108.5954360961914 112.0 108.61784362792969 184.0 109.01258850097656 481.0 109.05027770996094 11770.0 109.18812561035156 153.0 110.05325317382812 621.0 112.99954223632812 198.0 114.49113464355469 163.0 115.01457977294922 144.0 115.94755554199219 143.0 116.02777862548828 12760.0 117.02882385253906 194.0 117.30693817138672 198.0 120.83761596679688 152.0 121.03975677490234 129.0 121.89362335205078 161.0 122.26361846923828 147.0 123.98452758789062 140.0 124.98147583007812 386.0 125.03778839111328 181.0 127.06427001953125 335.0 129.0303955078125 241.0 130.98092651367188 140.0 131.9982147216797 118.0 132.95864868164062 118.0 135.4900360107422 135.0 136.02047729492188 180.0 136.9563751220703 158.0 139.9964599609375 182.0 141.04852294921875 281.0 142.04428100585938 1474.0 142.96839904785156 146.0 142.99427795410156 933.0 143.04640197753906 180.0 149.05148315429688 124.0 150.31365966796875 146.0 154.0551300048828 377.0 156.05593872070312 2009.0 157.06716918945312 7433.0 158.0723419189453 644.0 165.0641326904297 1567.0 166.0717315673828 38944.0 167.07205200195312 1543.0 168.42129516601562 126.0 170.01406860351562 125.0 170.0725860595703 160.0 170.9732208251953 619.0 171.76513671875 110.0 172.01951599121094 298.0 172.04551696777344 458.0 172.09071350097656 41192.0 172.42662048339844 123.0 173.0940704345703 2723.0 173.4272003173828 139.0 183.06991577148438 307.0 184.08529663085938 188.0 184.9304656982422 128.0 185.0719451904297 174.0 191.05499267578125 126.0 192.02989196777344 139.0 206.95777893066406 224.0 210.02066040039062 111.0 211.12576293945312 672.0 219.88084411621094 111.0 222.93804931640625 143.0 228.09280395507812 108.0 229.05921936035156 549.0 229.11329650878906 7239.0 235.94375610351562 141.0 241.11073303222656 134.0 344.1553649902344 119.0 889.616455078125 242.0 1004.0054321289062 247.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058539 PEPMASS=242.057022 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix2_BA2_01_8692.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide2_Oxamyl_C7H13N3O3S_VYDATE [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CNC(=O)ON=C(C(=O)N(C)C)SC INCHI=InChI=1S/C7H13N3O3S/c1-8-7(12)13-9-5(14-4)6(11)10(2)3/h1-4H3,(H,8,12)/b9-5- INCHIAUX=KZAUOCCYDRDERY-UITAMQMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058539 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058539 SCANS=263 70.0663833618164 172.0 71.97760772705078 181.0 72.0437240600586 37616.0 72.96089935302734 207.0 73.04463195800781 1441.0 73.4525146484375 145.0 76.0384750366211 658.0 76.33431243896484 213.0 76.516357421875 158.0 79.05206298828125 790.0 82.00401306152344 143.0 82.99732208251953 515.0 83.97579193115234 498.0 85.97020721435547 191.0 86.060791015625 619.0 88.06509399414062 246.0 89.96168518066406 245.0 95.05069732666016 633.0 103.23392486572266 187.0 103.92498779296875 2944.0 104.9262466430664 454.0 105.00283813476562 170.0 105.04438781738281 226.0 106.96297454833984 226.0 107.0489501953125 3785.0 107.49317169189453 153.0 107.97054290771484 145.0 108.01374053955078 200.0 108.05464172363281 192.0 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END IONS BEGIN IONS TITLE=CCMSLIB00001058549 PEPMASS=221.049835 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix2_BA2_01_8692.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide2_Thidiazuron_C9H8N4OS_1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=C1=CC=C(C=C1)NC(=O)NC2=CN=NS2 INCHI=InChI=1S/C9H8N4OS/c14-9(12-8-6-10-13-15-8)11-7-4-2-1-3-5-7/h1-6H,(H2,11,12,14) INCHIAUX=HFCYZXMHUIHAQI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058549 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058549 SCANS=373 70.85173034667969 139.0 71.06207275390625 285.0 71.21974182128906 300.0 71.3158950805664 153.0 71.72106170654297 230.0 71.99015808105469 2855.0 72.78063201904297 66.0 72.99800872802734 2332.0 73.98974609375 168.0 74.005126953125 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INCHI=InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) INCHIAUX=QGHREAKMXXNCOA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058553 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058553 SCANS=391 78.97045135498047 223.0 88.89421081542969 193.0 105.4068832397461 242.0 119.86489868164062 209.0 130.0034637451172 201.0 131.05908203125 2255.0 131.99720764160156 185.0 132.0604248046875 302.0 133.06240844726562 171.0 139.9770050048828 3223.0 151.033935546875 2036.0 153.02670288085938 489.0 156.0528564453125 624.0 160.01397705078125 184.0 160.0517578125 763.0 172.8628387451172 318.0 173.01661682128906 665.0 191.98390197753906 205.0 192.50718688964844 183.0 198.01263427734375 440.0 214.0601348876953 1284.0 216.01998901367188 2232.0 217.0215606689453 420.0 241.0155792236328 1003.0 243.02752685546875 226.0 248.00247192382812 248.0 248.04727172851562 7482.0 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219.03225708007812 113.0 531.7130126953125 110.0 650.68212890625 111.0 689.3670043945312 190.0 697.1922607421875 82.0 701.6436157226562 102.0 761.115966796875 157.0 780.6875610351562 71.0 795.5743408203125 108.0 882.492919921875 104.0 892.5429077148438 145.0 914.3150024414062 290.0 917.954833984375 151.0 924.0049438476562 92.0 927.3771362304688 187.0 931.9710693359375 148.0 943.1827392578125 172.0 943.643310546875 193.0 976.9373779296875 213.0 997.5785522460938 249.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058560 PEPMASS=243.116806 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix2_BA2_01_8692.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide2_Ethiofencarb_C11H15NO2S_Phenol, 2-[(ethylthio)methyl]-, methylcarbamate [M+NH3+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCSCC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=HEZNVIYQEUHLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058560 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058560 SCANS=461 71.08599853515625 184.0 77.03873443603516 1597.0 78.04827117919922 182.0 79.05272674560547 1313.0 86.47907257080078 188.0 88.35488891601562 246.0 91.0534896850586 4470.0 93.0333023071289 184.0 93.06947326660156 6073.0 94.07508087158203 492.0 95.04826354980469 2639.0 104.06388854980469 260.0 105.04551696777344 5348.0 106.04912567138672 611.0 107.04961395263672 13922.0 108.05226135253906 407.0 116.03009796142578 392.0 119.06259155273438 238.0 119.9664306640625 221.0 121.02115631103516 343.0 121.06527709960938 33600.0 121.14444732666016 232.0 122.0728988647461 21477.0 123.07752990722656 1562.0 124.08174896240234 378.0 127.04120635986328 241.0 131.56558227539062 206.0 135.02716064453125 376.0 136.03439331054688 456.0 139.01483154296875 182.0 152.068359375 296.0 153.03726196289062 799.0 153.9911346435547 385.0 154.0447998046875 2706.0 156.04368591308594 176.0 159.00604248046875 173.0 159.53680419921875 192.0 164.071533203125 240.0 167.11734008789062 184.0 169.06903076171875 26803.0 170.072509765625 1350.0 189.00213623046875 182.0 201.0501708984375 221.0 201.52542114257812 182.0 210.00143432617188 217.0 226.08673095703125 965.0 243.12380981445312 213.0 243.1772003173828 259.0 244.0990447998047 190.0 244.16123962402344 204.0 244.20562744140625 249.0 247.0252685546875 289.0 260.0028991699219 188.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058563 PEPMASS=248.07254 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix2_BA2_01_8692.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide2_Ethiofencarb_C11H15NO2S_Phenol, 2-[(ethylthio)methyl]-, methylcarbamate [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCSCC1=CC=CC=C1OC(=O)NC INCHI=InChI=1S/C11H15NO2S/c1-3-15-8-9-6-4-5-7-10(9)14-11(13)12-2/h4-7H,3,8H2,1-2H3,(H,12,13) INCHIAUX=HEZNVIYQEUHLNI-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058563 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058563 SCANS=426 93.01011657714844 120.0 102.97634887695312 115.0 113.98949432373047 147.0 116.00394439697266 161.0 134.87527465820312 150.0 142.99375915527344 122.0 144.03646850585938 153.0 144.99708557128906 91.0 146.03164672851562 326.0 147.0894012451172 121.0 165.0269775390625 244.0 165.07801818847656 197.0 169.0426483154297 123.0 177.01373291015625 109.0 180.09051513671875 120.0 181.02052307128906 172.0 183.03216552734375 680.0 187.0030059814453 165.0 187.0626983642578 95.0 188.06289672851562 174.0 189.13140869140625 117.0 191.03610229492188 250.0 197.54388427734375 145.0 201.0428924560547 927.0 209.03890991210938 345.0 219.05226135253906 154.0 219.5573272705078 173.0 221.0244140625 106.0 248.01776123046875 96.0 248.072509765625 6182.0 249.07687377929688 136.0 249.15316772460938 110.0 249.31607055664062 150.0 257.08343505859375 201.0 259.0277099609375 156.0 274.0404052734375 134.0 300.06170654296875 126.0 339.0776672363281 211.0 352.3133239746094 157.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058565 PEPMASS=229.112625 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix2_BA2_01_8692.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide2_Tebuthiuron_C9H16N4OS_Urea, N-[5-(1,1-dimethylethyl)-1,3,4-thiadiazol-2-yl]-N,N'-dimethyl- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC INCHI=InChI=1S/C9H16N4OS/c1-9(2,3)6-11-12-8(15-6)13(5)7(14)10-4/h1-5H3,(H,10,14) INCHIAUX=HBPDKDSFLXWOAE-UHFFFAOYSA-N 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INCHIAUX=QTYCMDBMOLSEAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058611 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058611 SCANS=3260 69.30298614501953 0.0 69.30353546142578 0.0 69.3040771484375 0.0 70.03326416015625 0.0 70.03382110595703 0.0 70.03437805175781 0.0 70.04048919677734 8278481.5 70.04606628417969 0.0 70.04662322998047 0.0 70.04718017578125 0.0 70.04773712158203 0.0 70.04829406738281 0.0 70.0488510131836 0.0 70.04940795898438 0.0 70.04981994628906 0.0 70.05037689208984 0.0 70.05093383789062 0.0 70.0514907836914 0.0 82.5710678100586 0.0 82.57178497314453 0.0 82.57249450683594 0.0 82.5753402709961 10859.52734375 82.5781021118164 0.0 82.57881164550781 0.0 82.57952117919922 0.0 95.07921600341797 0.0 95.08009338378906 0.0 95.08097076416016 0.0 95.08536529541016 21057.001953125 95.08976745605469 0.0 95.09064483642578 0.0 95.09152221679688 0.0 100.1772232055664 0.0 100.17817687988281 0.0 100.17912292480469 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0.0 247.1065216064453 0.0 247.12493896484375 23353.650390625 247.14346313476562 0.0 247.14715576171875 0.0 247.1508331298828 0.0 316.3705139160156 0.0 316.3758544921875 0.0 316.38116455078125 0.0 316.40252685546875 11383.3232421875 316.4237060546875 0.0 316.4290466308594 0.0 316.43438720703125 0.0 334.10418701171875 0.0 334.1099853515625 0.0 334.11578369140625 0.0 334.12158203125 0.0 334.16790771484375 3165070.25 334.2149658203125 0.0 334.22076416015625 0.0 334.2265625 0.0 334.2323303222656 0.0 354.09844970703125 0.0 354.1047668457031 0.0 354.111083984375 0.0 354.1363525390625 11703.4130859375 354.1616516113281 0.0 354.16796875 0.0 354.1742858886719 0.0 363.6279296875 0.0 363.6344909667969 0.0 363.6410827636719 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058615 PEPMASS=406.072174 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 14k FILENAME=d1f4a2e97d954ce29d6175d63347e8ca/Pesticide_Mix6_pos_14k.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Difenoconazole Isomer 1*_C19H17Cl2N3O3_1H-1,2,4-Triazole, 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl INCHI=InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 INCHIAUX=BQYJATMQXGBDHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058615 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058615 SCANS=3232 69.30298614501953 0.0 69.30353546142578 0.0 69.30408477783203 0.0 70.03604888916016 0.0 70.03660583496094 0.0 70.03715515136719 0.0 70.04049682617188 237482.109375 70.04322052001953 0.0 70.04377746582031 0.0 70.0443344116211 0.0 75.01936340332031 0.0 75.01998138427734 0.0 75.02059936523438 0.0 75.02306365966797 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END IONS BEGIN IONS TITLE=CCMSLIB00001058613 PEPMASS=318.147003 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix9_BB1_01_8699.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide9_Desmedipham_C16H16N2O4_3-[(Ethoxycarbonyl)amino]phenyl phenylcarbamate [M+NH3+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCOC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2 INCHI=InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) INCHIAUX=WZJZMXBKUWKXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058613 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058613 SCANS=470 72.80201721191406 193.0 75.62478637695312 238.0 75.82398223876953 144.0 76.6889419555664 263.0 77.03487396240234 183.0 77.86556243896484 254.0 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phenylcarbamate [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCOC(=O)NC1=CC(=CC=C1)OC(=O)NC2=CC=CC=C2 INCHI=InChI=1S/C16H16N2O4/c1-2-21-15(19)18-13-9-6-10-14(11-13)22-16(20)17-12-7-4-3-5-8-12/h3-11H,2H2,1H3,(H,17,20)(H,18,19) INCHIAUX=WZJZMXBKUWKXTQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058616 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058616 SCANS=32 95.56719970703125 167.0 96.36830139160156 224.0 97.74209594726562 219.0 98.4249496459961 124.0 98.77641296386719 115.0 117.28279876708984 129.0 120.05586242675781 193.0 120.08269500732422 108.0 123.092529296875 279.0 129.0709686279297 140.0 131.156005859375 120.0 134.0606231689453 234.0 140.61798095703125 200.0 145.0264892578125 284.0 149.06903076171875 249.0 152.11895751953125 2377.0 153.12368774414062 326.0 154.99403381347656 210.0 160.06137084960938 128.0 162.07398986816406 393.0 163.0857391357422 189.0 164.0062255859375 158.0 167.050537109375 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942.1652221679688 135.0 962.0531005859375 56.0 980.8966674804688 232.0 994.8729858398438 171.0 995.355712890625 263.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058647 PEPMASS=396.180573 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix7_BA7_01_8697.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide7_Spirotetramat_C21H27NO5_Carbonic acid, 3-(2,5-dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl ethyl ester [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCOC(=O)OC1=C(C(=O)N[C@@]12CC[C@@H](CC2)OC)c3cc(C)ccc3C INCHI=InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+ INCHIAUX=CLSVJBIHYWPGQY-GGYDESQDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058647 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COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix7_BA7_01_8697.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide7_Spinetoram_C42H69NO10_1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-3-O-ethyl-2,4-di-O-methyl-alpha-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, (3aR,5aR,9S,13S,14R,16aS,16bR)- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC1CCCC(C(C(=O)C2=CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5C(C(C(C(O5)C)OC)OCC)OC)C)OC6CCC(C(O6)C)N(C)C 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FILENAME=d1f4a2e97d954ce29d6175d63347e8ca/Pesticide_Mix4_pos_14k.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Avermectin B1b_C48H72O14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C 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B1b_C48H72O14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside [M+NH3+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C INCHI=InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1 INCHIAUX=RRZXIRBKKLTSOM-XPNPUAGNSA-N PUBMED=N/A 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934.3967895507812 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058858 PEPMASS=895.482761 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 14k FILENAME=d1f4a2e97d954ce29d6175d63347e8ca/Pesticide_Mix4_pos_14k.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Avermectin B1b_C48H72O14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C 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NAME=Pesticide4_Eprinomectin_C50H75NO14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2R)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside [M-H2O+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC(=O)C)OC)OC)C)C 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USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058671 SCANS=125 72.9382553100586 572.0 78.99549865722656 518.0 82.94058227539062 164.0 83.02288055419922 168.0 90.9478988647461 1199.0 93.97246551513672 332.0 94.00572967529297 640.0 96.999755859375 191.0 97.96951293945312 263.0 97.9993896484375 803.0 100.94367980957031 250.0 109.98104095458984 962.0 112.0157241821289 4443.0 113.96380615234375 367.0 116.0082778930664 178.0 116.96723937988281 412.0 118.94151306152344 342.0 123.94239044189453 170.0 124.98323822021484 2984.0 128.93724060058594 508.0 136.9528045654297 672.0 142.01039123535156 543.0 142.99205017089844 2517.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058674 PEPMASS=184.020065 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix1_BA1_01_8691.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide1_Acephate_C4H10NO3PS_O,S-Dimethyl acetylphosphoramidothioate [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(=O)NP(=O)(OC)SC INCHI=InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7) INCHIAUX=YASYVMFAVPKPKE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058674 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058674 SCANS=221 70.93790435791016 211.0 75.95227813720703 204.0 78.99579620361328 1019.0 79.93272399902344 196.0 90.94893646240234 235.0 92.9065933227539 350.0 94.00533294677734 2162.0 94.98828887939453 1669.0 97.96936798095703 274.0 102.94720458984375 295.0 103.99479675292969 178.0 109.97803497314453 904.0 110.94648742675781 214.0 110.9678726196289 1212.0 111.93219757080078 267.0 112.01636505126953 7760.0 113.00006866455078 12021.0 113.96488952636719 524.0 116.97633361816406 422.0 118.94357299804688 449.0 124.98272705078125 4886.0 127.99165344238281 280.0 128.97764587402344 2371.0 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244.00106811523438 140.0 562.5004272460938 150.0 573.13330078125 252.0 678.1659545898438 181.0 786.85986328125 177.0 799.3623046875 281.0 821.3883666992188 181.0 854.6359252929688 170.0 868.02734375 116.0 894.0009155273438 259.0 948.5597534179688 206.0 975.610595703125 162.0 996.2667846679688 146.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058697 PEPMASS=247.034958 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix1_BA1_01_8691.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide1_Dimethoate_C5H12NO3PS2_Phosphorodithioic acid, O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] ester [M+NH3+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CNC(=O)CSP(=S)(OC)OC INCHI=InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) INCHIAUX=MCWXGJITAZMZEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058697 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058697 SCANS=319 70.21342468261719 224.0 71.38870239257812 125.0 78.95525360107422 209.0 78.99561309814453 707.0 84.04532623291016 154.0 84.95957946777344 186.0 86.26686096191406 118.0 93.01092529296875 482.0 95.0246810913086 171.0 97.01266479492188 254.0 97.06647491455078 178.0 98.974609375 217.0 102.92938232421875 537.0 103.02477264404297 146.0 105.04347229003906 93.0 105.51605224609375 86.0 110.97770690917969 208.0 112.01719665527344 215.0 115.05648040771484 138.0 116.9637451171875 102.0 118.90509033203125 127.0 124.98128509521484 1814.0 125.9664306640625 127.0 126.99696350097656 184.0 127.01599884033203 660.0 128.90682983398438 149.0 128.97247314453125 263.0 134.78297424316406 256.0 134.8787384033203 162.0 134.9521484375 640.0 138.9466094970703 114.0 142.99429321289062 2720.0 143.9855194091797 157.0 145.0200958251953 216.0 148.07015991210938 138.0 148.99899291992188 571.0 152.02235412597656 99.0 152.96385192871094 489.0 154.943359375 143.0 156.95603942871094 393.0 158.01336669921875 96.0 158.99168395996094 206.0 161.98965454101562 532.0 164.9614715576172 634.0 168.93069458007812 117.0 170.97210693359375 1225.0 171.98257446289062 103.0 172.2687530517578 149.0 172.9500732421875 257.0 173.0247039794922 268.0 174.00685119628906 168.0 179.96238708496094 138.0 179.99293518066406 206.0 182.97442626953125 546.0 188.98269653320312 1130.0 190.9901885986328 148.0 191.0206756591797 134.0 192.9659881591797 158.0 194.98361206054688 112.0 197.97361755371094 145.0 198.91954040527344 128.0 198.96519470214844 331.0 200.94692993164062 135.0 200.9827880859375 1007.0 202.9783172607422 166.0 204.05966186523438 106.0 204.84971618652344 112.0 206.49032592773438 230.0 208.9453125 180.0 214.9301300048828 108.0 218.9954833984375 1779.0 226.89102172851562 137.0 228.8519287109375 103.0 229.0743408203125 132.0 232.4646759033203 193.0 246.00613403320312 121.0 247.0347442626953 8864.0 247.19436645507812 180.0 248.0078582763672 140.0 256.9870910644531 168.0 267.9740295410156 193.0 269.992919921875 119.0 282.0512390136719 145.0 285.9816589355469 158.0 287.9922180175781 97.0 294.96728515625 124.0 306.0196533203125 108.0 315.0051574707031 138.0 439.9638977050781 223.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058701 PEPMASS=251.989685 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix1_BA1_01_8691.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide1_Dimethoate_C5H12NO3PS2_Phosphorodithioic acid, O,O-dimethyl S-[2-(methylamino)-2-oxoethyl] ester [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CNC(=O)CSP(=S)(OC)OC INCHI=InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) INCHIAUX=MCWXGJITAZMZEV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058701 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058701 SCANS=324 82.0713119506836 217.0 103.9393539428711 123.0 104.09890747070312 237.0 104.96591186523438 170.0 105.06322479248047 116.0 109.00395202636719 163.0 109.06818389892578 166.0 115.05732727050781 121.0 115.9794692993164 141.0 121.02725219726562 137.0 121.10302734375 196.0 124.98371887207031 143.0 127.0181884765625 515.0 127.07355499267578 141.0 127.83515167236328 144.0 128.06503295898438 132.0 131.01486206054688 200.0 135.1113739013672 166.0 137.0275421142578 141.0 138.92564392089844 192.0 141.08285522460938 144.0 141.2793731689453 135.0 146.06484985351562 159.0 148.96551513671875 114.0 148.99278259277344 174.0 154.9495391845703 119.0 159.95655822753906 137.0 161.98841857910156 118.0 163.9700469970703 175.0 164.96490478515625 118.0 168.0250701904297 184.0 172.92678833007812 117.0 177.96279907226562 360.0 185.02244567871094 194.0 186.9117431640625 157.0 190.04733276367188 148.0 201.08929443359375 197.0 204.95826721191406 321.0 211.05929565429688 147.0 212.9586944580078 153.0 216.95713806152344 258.0 233.06784057617188 138.0 234.00311279296875 170.0 251.99038696289062 11156.0 252.83055114746094 177.0 252.9901123046875 224.0 253.642822265625 195.0 257.17413330078125 237.0 274.9161682128906 164.0 278.0712585449219 170.0 292.9229736328125 259.0 299.05010986328125 264.0 302.9187316894531 151.0 377.0518493652344 176.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058704 PEPMASS=225.052856 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix1_BA1_01_8691.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide1_Mevinphos Isomer 1*_C7H13O6P_2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, methyl ester, (2E)- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(=CC(=O)OC)OP(=O)(OC)OC INCHI=InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+ INCHIAUX=GEPDYQSQVLXLEU-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058704 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058704 SCANS=313 71.91143035888672 155.0 72.10948181152344 211.0 72.71907043457031 293.0 73.5712890625 280.0 75.78954315185547 212.0 77.55525207519531 181.0 77.58142852783203 195.0 77.81476593017578 232.0 78.99369049072266 5816.0 81.588134765625 161.0 84.15548706054688 263.0 84.79981231689453 177.0 87.13798522949219 169.0 87.89737701416016 210.0 91.05988311767578 331.0 92.55925750732422 207.0 93.80400848388672 221.0 94.98927307128906 5752.0 96.2771987915039 168.0 97.00432586669922 1957.0 98.11727905273438 277.0 98.71839141845703 167.0 98.98690032958984 802.0 99.04376983642578 2974.0 100.22891998291016 207.0 101.15619659423828 152.0 103.9009017944336 233.0 104.49182891845703 259.0 104.84304809570312 292.0 105.07109832763672 175.0 109.0048599243164 21760.0 110.98519134521484 213.0 111.01736450195312 302.0 112.8471450805664 219.0 112.94867706298828 342.0 112.9999771118164 66705.0 113.10765075683594 126.0 113.1309585571289 155.0 113.98173522949219 163.0 114.00018310546875 495.0 114.1684341430664 256.0 114.19375610351562 233.0 114.69944763183594 178.0 115.00142669677734 255.0 116.68302917480469 202.0 119.79440307617188 239.0 120.90792846679688 167.0 124.97660827636719 363.0 125.71070098876953 161.0 126.39655303955078 221.0 126.57978820800781 215.0 126.75018310546875 302.0 126.79843139648438 318.0 127.01580810546875 852194.0 127.05872344970703 429.0 127.10145568847656 518.0 127.1316146850586 493.0 127.304443359375 316.0 127.46443176269531 169.0 127.98731994628906 168.0 128.01931762695312 14978.0 128.8981475830078 194.0 128.92005920410156 179.0 128.97027587890625 283.0 129.02035522460938 1107.0 129.0662384033203 395.0 129.5113983154297 163.0 130.985595703125 356.0 131.01010131835938 1798.0 137.00155639648438 242.0 137.970458984375 167.0 141.03184509277344 683.0 142.03256225585938 162.0 142.99322509765625 247.0 144.0087127685547 152.0 145.02716064453125 5628.0 146.0330047607422 399.0 146.50587463378906 238.0 151.01904296875 409.0 155.9717254638672 229.0 165.96559143066406 166.0 168.04331970214844 371.0 168.0880126953125 199.0 168.9522705078125 177.0 175.0529022216797 208.0 180.00485229492188 172.0 180.50502014160156 201.0 183.0391387939453 207.0 188.980712890625 172.0 192.95663452148438 226.0 193.0274200439453 22607.0 193.10321044921875 172.0 194.03103637695312 503.0 198.95225524902344 185.0 202.97152709960938 331.0 213.63082885742188 167.0 225.16287231445312 158.0 238.90093994140625 152.0 269.0301513671875 188.0 269.1476745605469 145.0 272.9825439453125 180.0 563.1156616210938 244.0 576.6685180664062 187.0 680.9762573242188 281.0 686.37890625 216.0 754.7871704101562 172.0 778.3592529296875 193.0 797.5045166015625 159.0 797.8650512695312 157.0 841.2089233398438 190.0 882.8380737304688 269.0 915.2264404296875 258.0 925.1963500976562 176.0 984.3131713867188 280.0 995.69873046875 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058707 PEPMASS=242.07959 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix1_BA1_01_8691.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide1_Mevinphos Isomer 1*_C7H13O6P_2-Butenoic acid, 3-[(dimethoxyphosphinyl)oxy]-, methyl ester, (2E)- [M+NH3+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(=CC(=O)OC)OP(=O)(OC)OC INCHI=InChI=1S/C7H13O6P/c1-6(5-7(8)10-2)13-14(9,11-3)12-4/h5H,1-4H3/b6-5+ INCHIAUX=GEPDYQSQVLXLEU-AATRIKPKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058707 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058707 SCANS=339 70.49658203125 230.0 71.57321166992188 208.0 72.79512786865234 285.0 78.99419403076172 2422.0 83.32915496826172 270.0 84.8277587890625 212.0 86.14924621582031 221.0 87.26371002197266 246.0 91.26152801513672 208.0 94.26020050048828 308.0 94.43670654296875 198.0 94.99089813232422 3149.0 95.03369903564453 318.0 97.00559997558594 678.0 97.3336181640625 186.0 97.37586975097656 225.0 98.98281860351562 256.0 99.04390716552734 4577.0 102.92517852783203 277.0 103.4217529296875 281.0 104.55265808105469 227.0 104.94278717041016 225.0 107.47979736328125 184.0 109.00489807128906 15965.0 109.53837585449219 226.0 110.01007080078125 454.0 112.9998550415039 35832.0 113.08221435546875 182.0 114.00215911865234 699.0 114.10140228271484 181.0 115.5921859741211 252.0 118.22679138183594 191.0 118.72164916992188 168.0 120.41230010986328 198.0 121.935302734375 282.0 123.11258697509766 196.0 125.58136749267578 221.0 126.01477813720703 198.0 126.46189880371094 185.0 126.5863037109375 235.0 127.01583862304688 493056.0 128.01904296875 8011.0 129.01988220214844 459.0 130.9735107421875 173.0 131.00381469726562 740.0 132.99403381347656 167.0 134.9495391845703 383.0 139.2497100830078 301.0 141.03175354003906 700.0 141.5716552734375 256.0 145.02642822265625 3967.0 150.01283264160156 216.0 152.9572296142578 544.0 153.63314819335938 204.0 158.9881134033203 234.0 161.45150756835938 177.0 168.03871154785156 199.0 168.9500732421875 175.0 174.0113983154297 183.0 179.99562072753906 215.0 182.9755859375 440.0 183.04466247558594 210.0 193.02703857421875 32141.0 194.02630615234375 520.0 197.00013732910156 307.0 200.98422241210938 419.0 218.98602294921875 178.0 225.0559539794922 1328.0 242.01515197753906 199.0 326.9804382324219 248.0 670.4481201171875 274.0 681.2965087890625 179.0 728.9868774414062 210.0 743.6088256835938 232.0 753.990966796875 236.0 768.924560546875 177.0 878.970458984375 192.0 880.4484252929688 246.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058713 PEPMASS=288.049713 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix1_BA1_01_8691.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide1_Vamidothion_C8H18NO4PS2_Phosphorothioic acid, O,O-dimethyl S-[2-[[1-methyl-2-(methylamino)-2-oxoethyl]thio]ethyl] ester [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C(=O)NC)SCCSP(=O)(OC)OC INCHI=InChI=1S/C8H18NO4PS2/c1-7(8(10)9-2)15-5-6-16-14(11,12-3)13-4/h7H,5-6H2,1-4H3,(H,9,10) INCHIAUX=LESVOLZBIFDZGS-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058713 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058713 SCANS=303 70.44693756103516 113.0 71.96582794189453 126.0 72.0581283569336 200.0 72.0699691772461 200.0 74.67544555664062 237.0 78.28226470947266 194.0 78.99819946289062 198.0 81.19934844970703 110.0 81.88309478759766 143.0 84.04597473144531 137.0 84.21469116210938 155.0 85.00790405273438 616.0 85.03519439697266 55.0 85.81360626220703 171.0 86.05931091308594 25082.0 86.08660888671875 60.0 86.1470947265625 86.0 86.23191833496094 75.0 86.60731506347656 33.0 87.0257339477539 6076.0 87.0645751953125 1445.0 87.96464538574219 76.0 88.02652740478516 230.0 88.07211303710938 163.0 88.27035522460938 32.0 88.29736328125 47.0 88.44281768798828 290.0 88.89054870605469 39.0 89.0051498413086 1627.0 89.9465560913086 122.0 89.96701049804688 113.0 90.03724670410156 20062.0 90.0853042602539 63.0 91.01899719238281 221.0 91.04146575927734 700.0 93.16580200195312 65.0 95.42701721191406 46.0 97.9823989868164 206.0 99.0390396118164 187.0 100.02130889892578 163.0 102.19218444824219 282.0 104.06958770751953 199.0 104.49349212646484 87.0 105.03298950195312 146.0 106.4802017211914 284.0 108.37297821044922 74.0 109.00582122802734 213.0 112.61114501953125 84.0 114.43959045410156 138.0 116.35832214355469 162.0 117.5676498413086 111.0 117.6307144165039 119.0 117.75492858886719 89.0 117.78831481933594 55.0 117.87496185302734 102.0 117.91343688964844 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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide1_Isocarbophos_C11H16NO4PS_Benzoic acid, 2-[(aminomethoxyphosphinothioyl)oxy]-, 1-methylethyl ester [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC INCHI=InChI=1S/C11H16NO4PS/c1-8(2)15-11(13)9-6-4-5-7-10(9)16-17(12,18)14-3/h4-8H,1-3H3,(H2,12,18) INCHIAUX=YFVOXLJXJBQDEF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058726 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058726 SCANS=437 71.96154022216797 198.0 81.03382110595703 208.0 92.05857849121094 143.0 97.99370574951172 132.0 109.50126647949219 157.0 109.97624206542969 137.0 121.03024291992188 489.0 121.3958969116211 170.0 123.08202362060547 156.0 123.99903869628906 137.0 127.99307250976562 166.0 132.94798278808594 151.0 134.87985229492188 168.0 149.97366333007812 415.0 160.03367614746094 229.0 165.05230712890625 191.0 169.50192260742188 154.0 172.5408172607422 233.0 183.94540405273438 228.0 186.90081787109375 204.0 189.0323486328125 261.0 194.04933166503906 210.0 203.06747436523438 986.0 214.03009033203125 481.0 224.99549865722656 219.0 225.1145477294922 143.0 235.06092834472656 190.0 236.00962829589844 4533.0 236.9735107421875 293.0 241.06312561035156 205.0 242.06834411621094 170.0 251.07867431640625 181.0 251.2347412109375 166.0 251.5072021484375 142.0 260.0404357910156 173.0 269.9976501464844 10600.0 270.95941162109375 146.0 271.00335693359375 416.0 280.1311950683594 155.0 286.89117431640625 754.0 311.2214660644531 148.0 311.26861572265625 271.0 311.97125244140625 345.0 312.04559326171875 28504.0 312.1419372558594 219.0 313.04571533203125 1671.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058729 PEPMASS=388.132233 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix1_BA1_01_8691.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide1_Dimethomorph Isomer 1*_C21H22ClNO4_(2E)-3-(4-Chlorophenyl)-3-(3,4-dimethoxyphenyl)-1-(4-morpholinyl)-2-propen-1-one [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC INCHI=InChI=1S/C21H22ClNO4/c1-25-19-8-5-16(13-20(19)26-2)18(15-3-6-17(22)7-4-15)14-21(24)23-9-11-27-12-10-23/h3-8,13-14H,9-12H2,1-2H3/b18-14+ INCHIAUX=QNBTYORWCCMPQP-NBVRZTHBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058729 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058729 SCANS=451 69.93218994140625 127.0 69.96788787841797 264.0 70.02828979492188 22809.0 70.06214141845703 238.0 70.26567840576172 178.0 70.43058013916016 32.0 70.63907623291016 139.0 70.71084594726562 75.0 70.85650634765625 65.0 70.95803833007812 204.0 71.0333480834961 1077.0 71.27496337890625 208.0 71.4103775024414 196.0 71.96052551269531 285.0 72.04667663574219 135.0 72.56520080566406 168.0 72.81436157226562 212.0 72.84098052978516 76.0 73.03691864013672 163.0 73.14071655273438 149.0 73.81481170654297 229.0 74.07376861572266 223.0 74.19894409179688 144.0 74.21509552001953 290.0 74.30819702148438 243.0 74.55322265625 77.0 74.60047149658203 283.0 74.9416275024414 123.0 74.99036407470703 419.0 75.09662628173828 96.0 75.19763946533203 90.0 76.47494506835938 90.0 76.49533081054688 85.0 76.79118347167969 55.0 77.03868103027344 1578.0 77.3194808959961 239.0 77.74156188964844 168.0 78.04711151123047 313.0 78.4314956665039 195.0 79.01039123535156 107.0 79.0312728881836 540.0 79.05406951904297 5837.0 79.23273468017578 168.0 79.73072052001953 71.0 79.8353042602539 180.0 80.05162811279297 182.0 80.07830047607422 267.0 80.21319580078125 153.0 80.7188949584961 49.0 80.76620483398438 60.0 81.06800079345703 1338.0 81.17070770263672 111.0 81.2333755493164 240.0 81.57488250732422 136.0 81.8067855834961 62.0 82.07201385498047 122.0 82.16949462890625 102.0 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2-[(2E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propen-1-ylidene]hydrazone [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C INCHI=InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+ INCHIAUX=IQVNEKKDSLOHHK-FNCQTZNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058717 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058717 SCANS=2204 69.30326080322266 0.0 69.30339813232422 0.0 69.30353546142578 0.0 70.03938293457031 0.0 70.03952026367188 0.0 70.03965759277344 0.0 70.04035949707031 1199903.25 70.04105377197266 0.0 70.04119110107422 0.0 70.04132843017578 0.0 70.05216979980469 0.0 70.05231475830078 0.0 70.05245208740234 0.0 70.05300903320312 268141.96875 70.05355072021484 0.0 70.0536880493164 0.0 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SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide5_Prothioconazole_C14H15Cl2N3OS_Redigo [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl INCHI=InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) INCHIAUX=MNHVNIJQQRJYDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058803 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058803 SCANS=2155 69.30323791503906 0.0 69.30337524414062 0.0 69.30350494384766 0.0 72.0394058227539 0.0 72.03955078125 0.0 72.0396957397461 0.0 72.04027557373047 1948.8974609375 72.04081726074219 0.0 72.04096221923828 0.0 72.04110717773438 0.0 74.99871063232422 0.0 74.99886322021484 0.0 74.99901580810547 0.0 74.99993896484375 23825.59765625 75.00086975097656 0.0 75.0014877319336 2430.486083984375 75.00205993652344 0.0 75.00221252441406 0.0 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INCHI=InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21) INCHIAUX=MNHVNIJQQRJYDH-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058806 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058806 SCANS=2145 69.30323791503906 0.0 69.30337524414062 0.0 69.30351257324219 0.0 70.03949737548828 0.0 70.03963470458984 0.0 70.0397720336914 0.0 70.04047393798828 1060.5751953125 70.04100036621094 0.0 70.0411376953125 0.0 70.0412826538086 0.0 72.26013946533203 0.0 72.26028442382812 0.0 72.26042938232422 0.0 72.2610092163086 636.0685424804688 72.26158142089844 0.0 72.26172637939453 0.0 72.26187133789062 0.0 73.1159896850586 0.0 73.11613464355469 0.0 73.11628723144531 0.0 73.11687469482422 624.1527099609375 73.1174545288086 0.0 73.11759948730469 0.0 73.11775207519531 0.0 74.99870300292969 0.0 74.99885559082031 0.0 74.99900817871094 0.0 74.99993133544922 18005.529296875 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IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide8_Hydramethylnon_C25H24F6N4_2(1H)-Pyrimidinone, tetrahydro-5,5-dimethyl-, 2-[(2E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propen-1-ylidene]hydrazone [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C INCHI=InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+ INCHIAUX=IQVNEKKDSLOHHK-FNCQTZNRSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058744 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058744 SCANS=506 69.93932342529297 151.0 69.96491241455078 182.0 69.97703552246094 224.0 69.99014282226562 126.0 70.01309967041016 92.0 70.04053497314453 9215.0 70.06488800048828 46611.0 70.09793090820312 83.0 70.1158447265625 568.0 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97.06690216064453 175.0 103.05361938476562 175.0 116.04859161376953 152.0 122.07077026367188 5888.0 124.01295471191406 401.0 125.0185546875 191.0 127.05721282958984 172.0 129.0565948486328 177.0 131.07443237304688 272.0 131.9664306640625 905.0 133.9658966064453 266.0 136.0768585205078 156.0 138.01377868652344 302.0 146.05770874023438 159.0 147.06610107421875 305.0 151.0198211669922 1906.0 156.9816131591797 156.0 159.99656677246094 199.0 165.02365112304688 876.0 179.0358428955078 190.0 180.04759216308594 2723.0 181.04861450195312 466.0 182.26657104492188 168.0 182.97731018066406 657.0 194.9630584716797 1213.0 195.9674072265625 459.0 200.99581909179688 405.0 202.98953247070312 164.0 204.1068878173828 195.0 209.1962432861328 201.0 210.05682373046875 1555.0 211.0642547607422 263.0 212.971923828125 890.0 213.97494506835938 251.0 222.10328674316406 169.0 235.08314514160156 163.0 240.92266845703125 175.0 240.95767211914062 213.0 254.03704833984375 209.0 313.9590759277344 345.0 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97.96305084228516 230.0 98.00608825683594 1513.0 98.07184600830078 1795.0 98.96315002441406 148.0 99.00174713134766 1089.0 99.9857177734375 197.0 100.00863647460938 1170.0 101.00067901611328 340.0 101.01914978027344 808.0 102.66332244873047 146.0 102.97064208984375 132.0 103.09395599365234 189.0 103.5020980834961 159.0 103.92950439453125 179.0 104.89859008789062 291.0 105.95013427734375 380.0 106.23308563232422 149.0 107.26628112792969 146.0 108.0558853149414 2329.0 108.22308349609375 139.0 109.03131866455078 196.0 109.06376647949219 2262.0 109.66283416748047 143.0 109.74446105957031 153.0 109.86931610107422 123.0 110.02007293701172 288.0 110.07160186767578 68565.0 110.15055084228516 337.0 110.24824523925781 179.0 110.30335998535156 145.0 110.4031982421875 155.0 110.9754409790039 322.0 111.00123596191406 491.0 111.02307891845703 218.0 111.04238891601562 519.0 111.07913970947266 49109.0 112.00874328613281 623.0 112.0806655883789 2498.0 112.6458969116211 215.0 112.88896942138672 218.0 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460.9273681640625 213.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058788 PEPMASS=325.05368 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix5_BA5_01_8695.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide5_Ethofumesate_C13H18O5S_2-Ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl methanesulfonate [M+K]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C INCHI=InChI=1S/C13H18O5S/c1-5-16-12-13(2,3)10-8-9(18-19(4,14)15)6-7-11(10)17-12/h6-8,12H,5H2,1-4H3 INCHIAUX=IRCMYGHHKLLGHV-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058788 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058788 SCANS=538 70.66258239746094 246.0 70.73457336425781 63.0 73.57647705078125 211.0 75.82117462158203 108.0 77.65986633300781 97.0 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132.0 898.3583374023438 195.0 935.274169921875 145.0 976.8276977539062 399.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058851 PEPMASS=375.092529 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix5_BA5_01_8695.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide5_Hexythiazox_C17H21ClN2O2S_(4S,5S)-5-(4-Chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl INCHI=InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15+/m0/s1 INCHIAUX=XGWIJUOSCAQSSV-XHDPSFHLSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058851 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058851 SCANS=609 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beta-[(4-chlorophenyl)methyl]-alpha-(1,1-dimethylethyl)- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O INCHI=InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3 INCHIAUX=RMOGWMIKYWRTKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058829 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058829 SCANS=1764 69.30325317382812 0.0 69.30339050292969 0.0 69.30352783203125 0.0 70.0238037109375 0.0 70.0239486694336 0.0 70.02408599853516 0.0 70.02422332763672 0.0 70.02491760253906 218300.453125 70.0256118774414 0.0 70.02574920654297 0.0 70.02589416503906 0.0 70.03339385986328 0.0 70.03353118896484 0.0 70.03367614746094 0.0 70.0338134765625 0.0 70.03395080566406 0.0 70.03408813476562 0.0 70.03422546386719 0.0 70.03437042236328 0.0 70.03450775146484 0.0 70.0346450805664 0.0 70.03478240966797 0.0 70.03492736816406 0.0 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IONS TITLE=CCMSLIB00001058838 PEPMASS=375.962158 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix6_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Bromucanozole Isomer 1*_C13H12BrCl2N3O_2,5-Anhydro-4-bromo-1,3,4-trideoxy-2-(2,4-dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)pentitol [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br INCHI=InChI=1S/C13H12BrCl2N3O/c14-9-4-13(20-5-9,6-19-8-17-7-18-19)11-2-1-10(15)3-12(11)16/h1-3,7-9H,4-6H2 INCHIAUX=HJJVPARKXDDIQD-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058838 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058838 SCANS=1872 69.3032455444336 0.0 69.30338287353516 0.0 69.30352020263672 0.0 70.03755950927734 0.0 70.0376968383789 0.0 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NAME=Pesticide6_Etaconazole Isomer 1*_C14H15Cl2N3O2_1-{[2-(2,4-Dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl INCHI=InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 INCHIAUX=DWRKFAJEBUWTQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058853 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058853 SCANS=1900 69.30326080322266 0.0 69.30339813232422 0.0 69.30352783203125 0.0 70.03854370117188 0.0 70.03868103027344 0.0 70.038818359375 0.0 70.0389633178711 0.0 70.04035186767578 16562224.0 70.04170989990234 0.0 70.04185485839844 0.0 70.0419921875 0.0 72.98306274414062 0.0 72.98320770263672 0.0 72.98335266113281 0.0 72.98394775390625 38637.2109375 72.98441314697266 0.0 72.98456573486328 0.0 72.98471069335938 0.0 84.05452728271484 0.0 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350.9561462402344 0.0 350.95770263671875 0.0 350.9592590332031 0.0 358.5740051269531 0.0 358.57562255859375 0.0 358.5772399902344 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058856 PEPMASS=337.121643 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix6_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Fenbuconazole_C19H17ClN4_4-(4-Chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N INCHI=InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 INCHIAUX=RQDJADAKIFFEKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058856 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NAME=Pesticide6_Metconazole_C17H22ClN3O_5-(4-Chlorophenylmethyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C INCHI=InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 INCHIAUX=XWPZUHJBOLQNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058884 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058884 SCANS=2056 69.30325317382812 0.0 69.30339050292969 0.0 69.30352783203125 0.0 70.02352905273438 0.0 70.02367401123047 0.0 70.02381134033203 0.0 70.02450561523438 110506.859375 70.02519989013672 0.0 70.02533721923828 0.0 70.02547454833984 0.0 70.02783966064453 0.0 70.0279769897461 0.0 70.02812194824219 0.0 70.02867126464844 53192.09765625 70.02922821044922 0.0 70.02936553955078 0.0 70.02951049804688 0.0 70.03117370605469 0.0 70.03131103515625 0.0 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388.87567138671875 0.0 388.87750244140625 0.0 388.8793029785156 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058891 PEPMASS=342.077637 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix6_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Propiconazole Isomer 1*_C15H17Cl2N3O2_1-{[2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl INCHI=InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 INCHIAUX=STJLVHWMYQXCPB-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058891 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058891 SCANS=2088 69.30326080322266 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FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix6_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Diniconazole_C15H17Cl2N3O_(1E)-1-(2,4-Dichlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O INCHI=InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ INCHIAUX=FBOUIAKEJMZPQG-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058892 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058892 SCANS=2076 69.30326080322266 0.0 69.30339813232422 0.0 69.30353546142578 0.0 70.0235366821289 0.0 70.02367401123047 0.0 70.02381134033203 0.0 70.02436828613281 32649.541015625 70.02506256103516 0.0 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360.19439697265625 0.0 360.1960144042969 0.0 360.1976318359375 0.0 360.19927978515625 0.0 360.2008972167969 0.0 360.2025146484375 0.0 360.2041320800781 0.0 360.20574951171875 0.0 360.2073669433594 0.0 360.208984375 0.0 360.2106018066406 0.0 388.87567138671875 0.0 388.8774719238281 0.0 388.8793029785156 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058866 PEPMASS=167.104248 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix4_BA4_01_8694.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Cyromazine_C6H10N6_Vetrazin [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=C1CC1NC2=NC(=NC(=N2)N)N INCHI=InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12) INCHIAUX=LVQDKIWDGQRHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058866 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058866 SCANS=122 71.9532470703125 210.0 79.9507064819336 203.0 81.04367065429688 1216.0 83.05924224853516 3666.0 84.95803833007812 5288.0 84.98950958251953 206.0 85.05046081542969 7358.0 85.10761260986328 277.0 85.96282958984375 169.0 93.0186767578125 512.0 97.05233001708984 258.0 97.96156311035156 161.0 100.08770751953125 456.0 102.97064208984375 675.0 107.04772186279297 169.0 108.05577087402344 5541.0 109.02679443359375 423.0 109.05084228515625 659.0 110.04499816894531 1081.0 112.0636215209961 369.0 114.18626403808594 200.0 116.95227813720703 367.0 122.07048797607422 176.0 125.08271026611328 10376.0 127.07286834716797 1175.0 128.65878295898438 343.0 131.00558471679688 196.0 134.04393005371094 161.0 138.99461364746094 185.0 139.07400512695312 2353.0 140.09458923339844 357.0 141.09535217285156 165.0 149.43247985839844 358.0 150.07891845703125 1287.0 151.0757293701172 1071.0 166.025390625 239.0 166.95408630371094 240.0 167.1045684814453 55567.0 168.10641479492188 1112.0 204.0260772705078 145.0 231.8807830810547 165.0 714.379638671875 252.0 850.5414428710938 193.0 974.933349609375 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058869 PEPMASS=208.133835 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix4_BA4_01_8694.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Cyromazine_C6H10N6_Vetrazin [M+CH3CN+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=C1CC1NC2=NC(=NC(=N2)N)N INCHI=InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12) INCHIAUX=LVQDKIWDGQRHTE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058869 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058869 SCANS=96 91.05416870117188 1953.0 92.05681610107422 172.0 94.0395278930664 1215.0 95.04946899414062 2503.0 96.05431365966797 368.0 105.04476165771484 199.0 107.04918670654297 265.0 109.02885437011719 313.0 109.06369018554688 3833.0 119.05844116210938 412.0 121.04750061035156 309.0 131.0026092529297 202.0 148.48997497558594 201.0 151.11090087890625 865.0 152.98960876464844 283.0 162.96566772460938 178.0 170.962646484375 224.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058871 PEPMASS=203.114655 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix4_BA4_01_8694.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Dinotefuran_C7H14N4O3_Guanidine, N-methyl-N''-nitro-N'-[(tetrahydro-3-furanyl)methyl]- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CN=C(NCC1CCOC1)N[N+](=O)[O-] INCHI=InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) INCHIAUX=YKBZOVFACRVRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058871 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058871 SCANS=243 70.0647201538086 1122.0 72.01707458496094 328.0 72.04409790039062 5853.0 73.06360626220703 3972.0 73.9404296875 173.0 74.0701904296875 677.0 80.05076599121094 310.0 80.29283142089844 256.0 82.88172912597656 252.0 82.9615249633789 151.0 83.05770874023438 798.0 84.01422882080078 158.0 84.0567398071289 474.0 86.07203674316406 446.0 87.0789566040039 5522.0 88.07958984375 431.0 95.03968811035156 139.0 95.06090545654297 173.0 95.70091247558594 130.0 96.05758666992188 149.0 96.5316390991211 197.0 97.04595184326172 180.0 98.06867218017578 367.0 99.41008758544922 250.0 100.08731842041016 6501.0 101.09717559814453 617.0 108.91339874267578 146.0 108.95922088623047 140.0 110.07102966308594 160.0 112.08714294433594 12449.0 113.09359741210938 3344.0 114.01931762695312 182.0 114.0703353881836 262.0 114.10224914550781 12034.0 114.1280288696289 194.0 115.0474853515625 251.0 115.10363006591797 429.0 115.99900817871094 189.0 126.1030502319336 464.0 127.08527374267578 839.0 127.10963439941406 848.0 128.08119201660156 1213.0 128.11827087402344 2893.0 129.09014892578125 19311.0 129.1249237060547 595.0 130.09768676757812 171.0 136.9745330810547 140.0 139.97312927246094 154.0 141.1013946533203 176.0 145.0607452392578 236.0 156.11376953125 778.0 157.119384765625 278.0 158.1273651123047 160.0 173.11468505859375 691.0 190.0410919189453 234.0 203.04483032226562 220.0 203.0846710205078 316.0 203.11892700195312 871.0 210.9261932373047 139.0 642.033203125 191.0 664.9138793945312 241.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058874 PEPMASS=225.096802 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix4_BA4_01_8694.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Dinotefuran_C7H14N4O3_Guanidine, N-methyl-N''-nitro-N'-[(tetrahydro-3-furanyl)methyl]- [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CN=C(NCC1CCOC1)N[N+](=O)[O-] INCHI=InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10) INCHIAUX=YKBZOVFACRVRJN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058874 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058874 SCANS=242 71.0582504272461 722.0 74.0697021484375 171.0 74.80866241455078 270.0 74.98121643066406 289.0 75.05520629882812 2118.0 79.05491638183594 222.0 81.03427124023438 475.0 82.02283477783203 153.0 82.03924560546875 532.0 83.02263641357422 781.0 83.06058502197266 182.0 85.07410430908203 687.0 85.59112548828125 240.0 86.03440856933594 4307.0 90.01852416992188 163.0 90.03498077392578 1159.0 90.9353256225586 205.0 91.0420150756836 1104.0 92.0447998046875 300.0 95.05237579345703 483.0 96.02984619140625 140.0 96.05549621582031 1458.0 96.99755859375 153.0 97.02275848388672 233.0 97.0411376953125 1668.0 98.0615234375 207.0 98.94298553466797 143.0 99.06546020507812 788.0 100.05091857910156 11787.0 100.99821472167969 2578.0 101.98340606689453 147.0 101.99951171875 255.0 103.05350494384766 203.0 104.05513763427734 203.0 104.12023162841797 155.0 105.04391479492188 1059.0 107.04928588867188 966.0 108.04576110839844 242.0 109.06501007080078 269.0 110.04531860351562 593.0 110.53411102294922 187.0 111.02883911132812 370.0 112.0477294921875 272.0 113.09010314941406 369.0 114.06622314453125 1451.0 115.0702133178711 147.0 116.02141571044922 220.0 120.02826690673828 186.0 121.06434631347656 784.0 121.11236572265625 171.0 122.06881713867188 1800.0 123.04532623291016 139.0 124.04059600830078 688.0 124.0731201171875 529.0 126.0050048828125 303.0 127.01506042480469 376.0 127.0963134765625 176.0 128.00758361816406 12029.0 128.08184814453125 2050.0 129.01150512695312 1107.0 129.0821533203125 184.0 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1001.7369995117188 169.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058957 PEPMASS=459.087982 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix4_BA4_01_8694.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Fluoxastrobin_C21H16ClFN4O5_Methanone, [2-[[6-(2-chlorophenoxy)-5-fluoro-4-pyrimidinyl]oxy]phenyl](5,6-dihydro-1,4,2-dioxazin-3-yl)-, O-methyloxime, (E)- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4 INCHI=InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ INCHIAUX=UFEODZBUAFNAEU-NLRVBDNBSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058957 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058957 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202.0 1000.8299560546875 117.0 1001.7924194335938 151.0 1002.9288940429688 248.0 1003.515869140625 242.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058980 PEPMASS=336.033051 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix4_BA4_01_8694.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Zoxamide_C14H16Cl3NO2_3,5-Dichloro-N-(1-chloro-3-methyl-2-oxopentan-3-yl)-4-methylbenzamide [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl INCHI=InChI=1S/C14H16Cl3NO2/c1-4-14(3,12(19)7-15)18-13(20)9-5-10(16)8(2)11(17)6-9/h5-6H,4,7H2,1-3H3,(H,18,20) INCHIAUX=SOUGWDPPRBKJEX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058980 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058980 SCANS=610 70.05745697021484 398.0 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101.0 811.8447875976562 101.0 832.6394653320312 142.0 END IONS BEGIN IONS TITLE=CCMSLIB00001059001 PEPMASS=334.169281 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix4_BA4_01_8694.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Tebufenpyrad_C18H24ClN3O_1H-Pyrazole-5-carboxamide, 4-chloro-N-[[4-(1,1-dimethylethyl)phenyl]methyl]-3-ethyl-1-methyl- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C INCHI=InChI=1S/C18H24ClN3O/c1-6-14-15(19)16(22(5)21-14)17(23)20-11-12-7-9-13(10-8-12)18(2,3)4/h7-10H,6,11H2,1-5H3,(H,20,23) INCHIAUX=ZZYSLNWGKKDOML-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059001 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059001 SCANS=659 69.9559326171875 93.0 70.0234375 36.0 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COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix4_BA4_01_8694.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide4_Avermectin B1b_C48H72O14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside [M+CH3CN+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C 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NAME=Pesticide4_Eprinomectin_C50H75NO14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2R)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 4-O-(4-acetamido-2,4,6-trideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)NC(=O)C)OC)OC)C)C 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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide7_Spinetoram_C42H69NO10_1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-3-O-ethyl-2,4-di-O-methyl-alpha-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, (3aR,5aR,9S,13S,14R,16aS,16bR)- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC1CCCC(C(C(=O)C2=CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5C(C(C(C(O5)C)OC)OCC)OC)C)OC6CCC(C(O6)C)N(C)C INCHI=InChI=1S/C42H69NO10/c1-10-27-13-12-14-35(53-37-18-17-34(43(6)7)24(4)49-37)23(3)38(45)33-21-31-29(32(33)22-36(44)51-27)16-15-26-19-28(20-30(26)31)52-42-41(47-9)40(48-11-2)39(46-8)25(5)50-42/h21,23-32,34-35,37,39-42H,10-20,22H2,1-9H3/t23-,24-,25+,26-,27+,28?,29-,30-,31-,32?,34+,35+,37+,39+,40-,41-,42+/m1/s1 INCHIAUX=GOENIMGKWNZVDA-OAMCMWGQSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058912 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255.3279266357422 0.0 255.32888793945312 0.0 258.3330383300781 0.0 258.3340148925781 0.0 258.3349914550781 0.0 258.3389587402344 4727.1123046875 258.3428955078125 0.0 258.3438720703125 0.0 258.3448486328125 0.0 262.6164245605469 0.0 262.617431640625 0.0 262.6184387207031 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058910 PEPMASS=220.097222 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix3_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_3-Hydroxycarbofuran_C12H15NO4_3,7-Benzofurandiol, 2,3-dihydro-2,2-dimethyl-, 7-(methylcarbamate) [M-H2O+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C INCHI=InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15) INCHIAUX=RHSUJRQZTQNSLL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 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222.21527099609375 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058962 PEPMASS=249.01944 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix3_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_Linuron_C9H10Cl2N2O2_Urea, N'-(3,4-dichlorophenyl)-N-methoxy-N-methyl- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC INCHI=InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) INCHIAUX=XKJMBINCVNINCA-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058962 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058962 SCANS=1918 69.30320739746094 0.0 69.3033447265625 0.0 69.30348205566406 0.0 72.4701919555664 0.0 72.4703369140625 0.0 72.4704818725586 0.0 72.4710693359375 2219.384521484375 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IONS BEGIN IONS TITLE=CCMSLIB00001058964 PEPMASS=321.21759 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix3_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_Iprovalicarb Isomer 1*_C18H28N2O3_Isopropyl [(2S)-3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxo-2-butanyl]carbamate [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C INCHI=InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1 INCHIAUX=NWUWYYSKZYIQAE-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058964 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058964 SCANS=2014 69.30313110351562 0.0 69.30326843261719 0.0 69.30340576171875 0.0 72.08006286621094 0.0 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329.43841552734375 0.0 348.47265625 0.0 348.47418212890625 0.0 348.4757385253906 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058966 PEPMASS=343.199942 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix3_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_Iprovalicarb Isomer 1*_C18H28N2O3_Isopropyl [(2S)-3-methyl-1-{[1-(4-methylphenyl)ethyl]amino}-1-oxo-2-butanyl]carbamate [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC1=CC=C(C=C1)C(C)NC(=O)C(C(C)C)NC(=O)OC(C)C INCHI=InChI=1S/C18H28N2O3/c1-11(2)16(20-18(22)23-12(3)4)17(21)19-14(6)15-9-7-13(5)8-10-15/h7-12,14,16H,1-6H3,(H,19,21)(H,20,22)/t14?,16-/m0/s1 INCHIAUX=NWUWYYSKZYIQAE-WMCAAGNKSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058966 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058966 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318.1723327636719 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001058974 PEPMASS=302.138292 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix3_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide3_Fenoxycarb_C17H19NO4_[2-(4-Phenoxyphenoxy)ethyl]carbamic acid ethyl ester [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2 INCHI=InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) INCHIAUX=HJUFTIJOISQSKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001058974 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001058974 SCANS=2194 69.30323791503906 0.0 69.30337524414062 0.0 69.30350494384766 0.0 70.02781677246094 0.0 70.02796173095703 0.0 70.0280990600586 0.0 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ethyl ester [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCOC(=O)OC1=C(C(=O)N[C@@]12CC[C@@H](CC2)OC)c3cc(C)ccc3C INCHI=InChI=1S/C21H27NO5/c1-5-26-20(24)27-18-17(16-12-13(2)6-7-14(16)3)19(23)22-21(18)10-8-15(25-4)9-11-21/h6-7,12,15H,5,8-11H2,1-4H3,(H,22,23)/t15-,21+ INCHIAUX=CLSVJBIHYWPGQY-GGYDESQDSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059016 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059016 SCANS=1785 69.30327606201172 0.0 69.30341339111328 0.0 69.30355072021484 0.0 70.69277954101562 0.0 70.69291687011719 0.0 70.69306182861328 0.0 70.6936264038086 5219.74462890625 70.69416809082031 0.0 70.69430541992188 0.0 70.69445037841797 0.0 72.567626953125 0.0 72.5677719116211 0.0 72.56792449951172 0.0 72.56865692138672 5365.28076171875 72.56922912597656 0.0 72.56937408447266 0.0 72.56952667236328 0.0 73.5701675415039 0.0 73.57032012939453 0.0 73.57046508789062 0.0 73.5710678100586 4277.3916015625 73.5716552734375 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0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001059020 PEPMASS=748.500891 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix7_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide7_Spinetoram_C42H69NO10_1H-as-Indaceno[3,2-d]oxacyclododecin-7,15-dione, 2-[(6-deoxy-3-O-ethyl-2,4-di-O-methyl-alpha-L-mannopyranosyl)oxy]-13-[[(2R,5S,6R)-5-(dimethylamino)tetrahydro-6-methyl-2H-pyran-2-yl]oxy]-9-ethyl-2,3,3a,4,5,5a,5b,6,9,10,11,12,13,14,16a,16b-hexadecahydro-14-methyl-, (3aR,5aR,9S,13S,14R,16aS,16bR)- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC1CCCC(C(C(=O)C2=CC3C(C2CC(=O)O1)CCC4C3CC(C4)OC5C(C(C(C(O5)C)OC)OCC)OC)C)OC6CCC(C(O6)C)N(C)C 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0.0 412.9776306152344 0.0 424.2276611328125 0.0 424.229736328125 0.0 424.2318115234375 0.0 END IONS BEGIN IONS TITLE=CCMSLIB00001059031 PEPMASS=411.112946 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=35.0 SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k FILENAME=20d84e9275e64fbba121988e8f2e62eb/Pesticide_Mix7_pos.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide7_Spirodiclofen_C21H24Cl2O4_Butanoic acid, 2,2-dimethyl-, 3-(2,4-dichlorophenyl)-2-oxo-1-oxaspiro[4.5]dec-3-en-4-yl ester [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=C(C=C(C=C3)Cl)Cl INCHI=InChI=1S/C21H24Cl2O4/c1-4-20(2,3)19(25)26-17-16(14-9-8-13(22)12-15(14)23)18(24)27-21(17)10-6-5-7-11-21/h8-9,12H,4-7,10-11H2,1-3H3 INCHIAUX=DTDSAWVUFPGDMX-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059031 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IONS TITLE=CCMSLIB00001059030 PEPMASS=294.137604 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix6_BA6_01_8696.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Paclobutrazol_C30H40Cl2N6O2_1H-1,2,4-Triazole-1-ethanol, beta-[(4-chlorophenyl)methyl]-alpha-(1,1-dimethylethyl)- [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C)(C)C(C(CC1=CC=C(C=C1)Cl)N2C=NC=N2)O INCHI=InChI=1S/C15H20ClN3O/c1-15(2,3)14(20)13(19-10-17-9-18-19)8-11-4-6-12(16)7-5-11/h4-7,9-10,13-14,20H,8H2,1-3H3 INCHIAUX=RMOGWMIKYWRTKW-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059030 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059030 SCANS=453 69.94898986816406 528.0 69.96751403808594 659.0 69.98029327392578 1073.0 70.03955841064453 795792.0 70.06873321533203 229.0 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163.0 993.8500366210938 213.0 995.6046142578125 219.0 1000.8689575195312 195.0 END IONS BEGIN IONS TITLE=CCMSLIB00001059032 PEPMASS=292.122742 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix6_BA6_01_8696.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Cyproconazole Isomer 1*_C15H18ClN3O_ [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O INCHI=InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 INCHIAUX=UFNOUKDBUJZYDE-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059032 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059032 SCANS=457 69.94998168945312 303.0 69.96961212158203 46.0 70.0396728515625 773745.0 70.06514739990234 173.0 70.07662200927734 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PEPMASS=318.138489 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix6_BA6_01_8696.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Triticonazole_C17H20ClN3O_(5E)-5-(4-Chlorobenzylidene)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC1(CCC(=CC2=CC=C(C=C2)Cl)C1(CN3C=NC=N3)O)C INCHI=InChI=1S/C17H20ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,9,11-12,22H,7-8,10H2,1-2H3/b14-9+ INCHIAUX=PPDBOQMNKNNODG-NTEUORMPSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059036 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059036 SCANS=461 69.93040466308594 52.0 69.95391082763672 1444.0 69.98641967773438 700.0 70.03965759277344 952957.0 70.08578491210938 92.0 70.10620880126953 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979.5108032226562 276.0 979.560546875 298.0 990.7601318359375 145.0 998.1119384765625 235.0 1001.9593505859375 311.0 END IONS BEGIN IONS TITLE=CCMSLIB00001059037 PEPMASS=328.063507 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix6_BA6_01_8696.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Etaconazole Isomer 1*_C14H15Cl2N3O2_1-{[2-(2,4-Dichlorophenyl)-4-ethyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl INCHI=InChI=1S/C14H15Cl2N3O2/c1-2-11-6-20-14(21-11,7-19-9-17-8-18-19)12-4-3-10(15)5-13(12)16/h3-5,8-9,11H,2,6-7H2,1H3 INCHIAUX=DWRKFAJEBUWTQM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059037 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059037 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END IONS BEGIN IONS TITLE=CCMSLIB00001059038 PEPMASS=337.12323 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix6_BA6_01_8696.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Fenbuconazole_C19H17ClN4_4-(4-Chlorophenyl)-2-phenyl-2-(1H-1,2,4-triazol-1-ylmethyl)butanenitrile [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N INCHI=InChI=1S/C19H17ClN4/c20-18-8-6-16(7-9-18)10-11-19(12-21,13-24-15-22-14-23-24)17-4-2-1-3-5-17/h1-9,14-15H,10-11,13H2 INCHIAUX=RQDJADAKIFFEKQ-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059038 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059038 SCANS=514 69.9260482788086 174.0 69.93730163574219 277.0 69.97449493408203 162.0 70.0394287109375 251714.0 70.07307434082031 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NAME=Pesticide6_Tebuconazole_C16H22ClN3O_1-(4-Chlorophenyl)-4,4-dimethyl-3-(1H-1,2,4-triazol-1-ylmethyl)-3-pentanol [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O INCHI=InChI=1S/C16H22ClN3O/c1-15(2,3)16(21,10-20-12-18-11-19-20)9-8-13-4-6-14(17)7-5-13/h4-7,11-12,21H,8-10H2,1-3H3 INCHIAUX=PXMNMQRDXWABCY-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059042 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059042 SCANS=501 69.94267272949219 222.0 69.98334503173828 1160.0 70.03958892822266 776106.0 70.07323455810547 416.0 70.1084976196289 106.0 70.12265014648438 155.0 70.14008331298828 516.0 70.17350769042969 402.0 70.20020294189453 123.0 70.22602081298828 181.0 70.24093627929688 282.0 70.25121307373047 304.0 70.29672241210938 185.0 70.37728881835938 44.0 70.4152603149414 140.0 70.44056701660156 36.0 70.47216033935547 228.0 70.48802185058594 90.0 70.5202407836914 101.0 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NAME=Pesticide6_Hexaconazole_C14H17Cl2N3O_2-(2,4-Dichlorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-hexanol [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O INCHI=InChI=1S/C14H17Cl2N3O/c1-2-3-6-14(20,8-19-10-17-9-18-19)12-5-4-11(15)7-13(12)16/h4-5,7,9-10,20H,2-3,6,8H2,1H3 INCHIAUX=STMIIPIFODONDC-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059043 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059043 SCANS=517 69.92422485351562 184.0 69.93995666503906 323.0 69.95515441894531 404.0 69.9904556274414 941.0 70.03966522216797 599251.0 70.08009338378906 486.0 70.1292495727539 103.0 70.14888763427734 313.0 70.19536590576172 224.0 70.21644592285156 43.0 70.24445343017578 172.0 70.27783203125 199.0 70.3488998413086 274.0 70.36856079101562 480.0 70.43217468261719 39.0 70.45133972167969 112.0 70.46511840820312 181.0 70.48673248291016 68.0 70.5080795288086 42.0 70.53228759765625 54.0 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FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix6_BA6_01_8696.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Metconazole_C17H22ClN3O_5-(4-Chlorophenylmethyl)-2,2-dimethyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol [M-H2O+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C INCHI=InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 INCHIAUX=XWPZUHJBOLQNMN-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059047 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059047 SCANS=851 70.04096984863281 548.0 91.05412292480469 183.0 94.91292572021484 186.0 94.9883041381836 307.0 95.01314544677734 7838.0 109.0432357788086 823.0 123.0266342163086 2666.0 137.0440673828125 402.0 175.05490112304688 187.0 180.2975616455078 186.0 187.98526000976562 1555.0 198.05648803710938 182.0 198.0892791748047 258.0 205.99392700195312 321.0 206.05157470703125 219.0 222.29542541503906 232.0 242.11538696289062 2810.0 242.89772033691406 245.0 243.11874389648438 204.0 245.99285888671875 270.0 259.1145324707031 194.0 261.97900390625 181.0 270.1100158691406 261.0 301.98724365234375 232.0 302.0538635253906 1879.0 302.13543701171875 5870.0 302.21875 312.0 303.0550231933594 308.0 303.1402893066406 1372.0 END IONS BEGIN IONS TITLE=CCMSLIB00001059048 PEPMASS=342.078827 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix6_BA6_01_8696.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Propiconazole Isomer 1*_C15H17Cl2N3O2_1-{[2-(2,4-Dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl}-1H-1,2,4-triazole [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl 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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Diniconazole_C15H17Cl2N3O_(1E)-1-(2,4-Dichlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O INCHI=InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+ INCHIAUX=FBOUIAKEJMZPQG-AWNIVKPZSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059049 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059049 SCANS=537 69.94624328613281 442.0 69.97132110595703 282.0 69.98968505859375 681.0 70.03961181640625 621732.0 70.06480407714844 740.0 70.10247802734375 299.0 70.1319808959961 439.0 70.17041015625 230.0 70.18771362304688 212.0 70.21712493896484 310.0 70.24732208251953 102.0 70.26226043701172 106.0 70.2745361328125 210.0 70.3198013305664 216.0 70.35222625732422 248.0 70.37599182128906 199.0 70.41130065917969 72.0 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1004.6134643554688 35.0 END IONS BEGIN IONS TITLE=CCMSLIB00001059050 PEPMASS=334.169769 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix6_BA6_01_8696.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Ipconazole Isomer 1*_C18H24ClN3O_2-(4-Chlorobenzyl)-5-isopropyl-1-(1H-1,2,4-triazol-1-ylmethyl)cyclopentanol [M+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl INCHI=InChI=1S/C18H24ClN3O/c1-13(2)17-8-5-15(9-14-3-6-16(19)7-4-14)18(17,23)10-22-12-20-11-21-22/h3-4,6-7,11-13,15,17,23H,5,8-10H2,1-2H3 INCHIAUX=QTYCMDBMOLSEAM-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059050 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059050 SCANS=557 69.9507064819336 817.0 69.99968719482422 1932.0 70.03960418701172 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INCHI=InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 INCHIAUX=BQYJATMQXGBDHF-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059051 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059051 SCANS=554 69.96060180664062 139.0 69.9871597290039 201.0 70.00618743896484 203.0 70.03910064697266 4506.0 70.08859252929688 112.0 70.17804718017578 371.0 70.2328872680664 92.0 70.27891540527344 342.0 70.29468536376953 82.0 70.32654571533203 219.0 70.51636505126953 134.0 70.58344268798828 310.0 70.66075897216797 123.0 70.80081939697266 93.0 71.00804901123047 170.0 71.08096313476562 101.0 71.22535705566406 186.0 71.4869384765625 99.0 71.7083969116211 124.0 71.83374786376953 38.0 71.90623474121094 223.0 71.94485473632812 205.0 71.96186065673828 211.0 72.01901245117188 129.0 72.15800476074219 193.0 72.40912628173828 81.0 72.59906005859375 337.0 72.62596893310547 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ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix6_BA6_01_8696.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Triflumizole_C15H15ClF3N3O_4-Chloro-N-[(1E)-1-(1H-imidazol-1-yl)-2-propoxyethylidene]-2-(trifluoromethyl)benzenamine [M-H2O+H]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCCOC\C(=N/c1ccc(Cl)cc1C(F)(F)F)\n2ccnc2 INCHI=InChI=1S/C15H15ClF3N3O/c1-2-7-23-9-14(22-6-5-20-10-22)21-13-4-3-11(16)8-12(13)15(17,18)19/h3-6,8,10H,2,7,9H2,1H3/b21-14+ INCHIAUX=HSMVPDGQOIQYSR-KGENOOAVSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059053 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059053 SCANS=570 70.03966522216797 12659.0 80.07581329345703 182.0 83.04865264892578 237.0 87.07939910888672 517.0 95.0882797241211 182.0 117.0548324584961 188.0 119.05902862548828 167.0 121.04483795166016 2268.0 123.00111389160156 810.0 123.02885437011719 1196.0 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PEPMASS=382.160675 CHARGE=1 MSLEVEL=2 FRAGMENTATION_METHOD=N/A COLLISION_ENERGY=N/A SOURCE_INSTRUMENT=electrospray ionization-Maxis HD qTOF FILENAME=9e791f389e1c46cea84d4b7e1fb9a324/Pesticide_mix6_BA6_01_8696.mzXML SEQ=*..* IONMODE=positive ORGANISM=GNPS-COLLECTIONS-PESTICIDES-POSITIVE NAME=Pesticide6_Etoxazole_C21H23F2NO2_4-(4-tert-Butyl-2-ethoxyphenyl)-2-(2,6-difluorophenyl)-4,5-dihydro-1,3-oxazole [M+Na]+ PI=Dorrestein/Touboul DATACOLLECTOR=lfnothias SMILES=CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F INCHI=InChI=1S/C21H23F2NO2/c1-5-25-18-11-13(21(2,3)4)9-10-14(18)17-12-26-20(24-17)19-15(22)7-6-8-16(19)23/h6-11,17H,5,12H2,1-4H3 INCHIAUX=IXSZQYVWNJNRAL-UHFFFAOYSA-N PUBMED=N/A SUBMITUSER=mwang87 LIBRARYQUALITY=1 SPECTRUMID=CCMSLIB00001059055 USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-POSITIVE:accession:CCMSLIB00001059055 SCANS=641 73.03973388671875 190.0 102.17301940917969 180.0 129.0489959716797 596.0 130.0415496826172 221.0 135.00196838378906 261.0 143.05381774902344 189.0 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