BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
TITLE=CCMSLIB00001058245
PEPMASS=246.044174
CHARGE=1
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BEGIN IONS
TITLE=CCMSLIB00001058248
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058251
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058256
PEPMASS=211.063284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
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PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058256
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058257
PEPMASS=231.010056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIAUX=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058257
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058257
SCANS=1372
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058264
PEPMASS=309.025299
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix3_neg.mzXML
SEQ=*..*
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NAME=Pesticide3_Diflubenzuron_C14H9ClF2N2O2_N-[(4-Chlorophenyl)carbamoyl]-2,6-difluorobenzamide [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F
INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)
INCHIAUX=QQQYTWIFVNKMRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058264
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058264
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058272
PEPMASS=458.974823
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix3_neg.mzXML
SEQ=*..*
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NAME=Pesticide3_Hexaflumuron_C16H8Cl2F6N2O3_ [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F
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PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058272
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058272
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058277
PEPMASS=491.005951
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix3_neg.mzXML
SEQ=*..*
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NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide [M-H]-
PI=Dorrestein/Touboul
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SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F
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SPECTRUMID=CCMSLIB00001058277
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058277
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058278
PEPMASS=472.995422
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix3_neg.mzXML
SEQ=*..*
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NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide [M-H2O-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F
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INCHIAUX=NJPPVKZQTLUDBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058278
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058278
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BEGIN IONS
TITLE=CCMSLIB00001058282
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058285
PEPMASS=378.967316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix3_neg.mzXML
SEQ=*..*
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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Teflubenzuron_C14H6Cl2F4N2O2_N-[(3,5-Dichloro-2,4-difluorophenyl)carbamoyl]-2,6-difluorobenzamide [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F
INCHI=InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIAUX=CJDWRQLODFKPEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058285
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058285
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BEGIN IONS
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PEPMASS=508.971802
CHARGE=1
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NAME=Pesticide3_Lufenuron_C17H8Cl2F8N2O3_N-[[[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide [M-H]-
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SPECTRUMID=CCMSLIB00001058289
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058293
PEPMASS=487.029877
CHARGE=1
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SPECTRUMID=CCMSLIB00001058293
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058298
PEPMASS=537.95636
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
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
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F
INCHI=InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)
INCHIAUX=UISUNVFOGSJSKD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058298
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058298
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BEGIN IONS
TITLE=CCMSLIB00001058291
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FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Hexaflumuron_C16H8Cl2F6N2O3_ [M-H]-
PI=Dorrestein/Touboul
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USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058291
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058295
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FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide [M-H]-
PI=Dorrestein/Touboul
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PUBMED=N/A
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USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058295
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide [M+Cl]-
PI=Dorrestein/Touboul
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INCHIAUX=NJPPVKZQTLUDBO-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00001058297
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058297
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Lufenuron_C17H8Cl2F8N2O3_N-[[[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Flufenoxuron_C21H11ClF6N2O3_N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide [M-H]-
PI=Dorrestein/Touboul
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058309
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SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058306
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058317
PEPMASS=254.04567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix4_neg.mzXML
SEQ=*..*
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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Pymetrozine_C10H11N5O_(E)-4,5-Dihydro-6-methyl-4-[(3-pyridinylmethylene)amino]-1,2,4-triazin-3(2H)-one [M-2H+K]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=NNC(=O)N(C1)N=CC2=CN=CC=C2
INCHI=InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIAUX=QHMTXANCGGJZRX-WUXMJOGZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058317
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058317
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058339
PEPMASS=329.107025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix4_neg.mzXML
SEQ=*..*
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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Halofenozide_C18H19ClN2O2_N'-Benzoyl-4-chloro-N'-(2-methyl-2-propanyl)benzohydrazide [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl
INCHI=InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)
INCHIAUX=CNKHSLKYRMDDNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058339
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058339
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BEGIN IONS
TITLE=CCMSLIB00001058344
PEPMASS=365.082916
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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NAME=Pesticide4_Halofenozide_C18H19ClN2O2_N'-Benzoyl-4-chloro-N'-(2-methyl-2-propanyl)benzohydrazide [M+Cl]-
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SPECTRUMID=CCMSLIB00001058344
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058363
PEPMASS=367.203311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix4_neg.mzXML
SEQ=*..*
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NAME=Pesticide4_Boscalid_C18H12Cl2N2O_3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)- [M-H]-
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=CCMSLIB00001058363
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058363
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058367
PEPMASS=300.056885
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Triadimefon_C14H16ClN3O2_2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)- [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl
INCHI=InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
INCHIAUX=WURBVZBTWMNKQT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058367
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058367
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058380
PEPMASS=351.208342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C
INCHI=InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIAUX=QYPNKSZPJQQLRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058380
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058380
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058383
PEPMASS=387.184875
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix4_neg.mzXML
SEQ=*..*
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NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide [M+Cl]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C
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PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058383
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058383
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BEGIN IONS
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END IONS

BEGIN IONS
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PEPMASS=505.110941
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide [M-H]-
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058402
PEPMASS=912.513449
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix4_neg.mzXML
SEQ=*..*
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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
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-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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INCHIAUX=ZKWQQXZUCOBISE-ACFNXTENSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058402
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058402
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BEGIN IONS
TITLE=CCMSLIB00001058406
PEPMASS=897.501464
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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NAME=Pesticide4_Doramectin_C50H74O14_Dectomax [M-H]-
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SPECTRUMID=CCMSLIB00001058406
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058411
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058312
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NAME=Pesticide5_Sulfentrazone_C11H10Cl2F2N4O3S_N-{2,4-Dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide [M-H]-
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00001058312
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278.97760009765625	499.0
305.9859313964844	549.0
306.9971008300781	2325.0
308.9969482421875	218.0
334.9755859375	438.0
364.96881103515625	153.0
384.9754943847656	10655.0
385.9665832519531	94.0
386.9707946777344	90.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00001058319
PEPMASS=434.931569
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix5_BA5_01_8706.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIAUX=ZOCSXAVNDGMNBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058319
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058319
SCANS=575
93.45182037353516	86.0
96.8160171508789	68.0
131.3154754638672	174.0
149.97091674804688	78.0
162.58457946777344	128.0
170.00625610351562	553.0
179.1358184814453	118.0
182.00440979003906	264.0
183.01881408691406	924.0
217.98849487304688	892.0
235.9386749267578	185.0
242.98321533203125	87.0
243.990478515625	174.0
244.92034912109375	140.0
245.98818969726562	240.0
249.2210235595703	241.0
249.9603271484375	2380.0
252.99594116210938	63.0
253.98728942871094	388.0
267.9927062988281	195.0
277.9570007324219	1898.0
278.0146789550781	192.0
278.9891357421875	84.0
281.99664306640625	359.0
287.9612121582031	394.0
288.110107421875	94.0
317.2757568359375	151.0
317.9697570800781	4346.0
318.7452697753906	38.0
319.9632873535156	204.0
321.125732421875	218.0
329.5746765136719	87.0
329.8174133300781	158.0
329.9599304199219	12113.0
332.21002197265625	253.0
332.9619140625	281.0
333.2742004394531	143.0
333.3465576171875	44.0
348.9322204589844	363.0
350.9889831542969	255.0
364.9368896484375	90.0
365.9315490722656	943.0
398.9611511230469	351.0
434.9402160644531	229.0
462.4529724121094	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00001058321
PEPMASS=470.908069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix5_BA5_01_8706.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile [M+Cl]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIAUX=ZOCSXAVNDGMNBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058321
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058321
SCANS=567
150.55674743652344	252.0
170.00559997558594	157.0
242.98780822753906	425.0
249.9605255126953	134.0
268.1437072753906	187.0
277.9569091796875	344.0
280.9719543457031	120.0
282.0018615722656	305.0
287.9698486328125	145.0
317.9715881347656	961.0
329.9600524902344	4870.0
332.97003173828125	298.0
347.98992919921875	156.0
364.9306335449219	186.0
365.9387512207031	600.0
390.9774475097656	129.0
398.95135498046875	706.0
434.9320983886719	609.0
975.845458984375	121.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00001058328
PEPMASS=681.016407
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix5_BA5_01_8706.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
INCHIAUX=YXKMMRDKEKCERS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058328
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058328
SCANS=572
72.27652740478516	191.0
80.04277038574219	121.0
83.55835723876953	101.0
87.3604965209961	42.0
93.55350494384766	65.0
94.0326156616211	114.0
101.14295196533203	208.0
107.39372253417969	111.0
108.35800170898438	179.0
110.2435302734375	84.0
118.10856628417969	157.0
123.14263153076172	73.0
126.90435028076172	1913.0
127.11983489990234	56.0
127.65377044677734	85.0
131.9134979248047	671.0
133.42001342773438	91.0
133.56546020507812	155.0
133.94667053222656	137.0
136.97052001953125	245.0
137.0264129638672	212.0
137.1341552734375	118.0
137.63023376464844	137.0
139.93914794921875	80.0
141.27316284179688	139.0
148.7008056640625	333.0
149.90625	169.0
149.96939086914062	92.0
150.09349060058594	129.0
152.02330017089844	169.0
161.0063934326172	219.0
167.01211547851562	190.0
170.98426818847656	203.0
172.4283905029297	59.0
174.0179443359375	347.0
179.8312530517578	166.0
194.02064514160156	3982.0
205.031494140625	584.0
207.54095458984375	161.0
214.0284423828125	12739.0
227.9330596923828	98.0
232.03921508789062	1036.0
234.0351104736328	5524.0
234.12606811523438	88.0
234.2442626953125	72.0
251.3677978515625	152.0
251.81214904785156	107.0
252.04501342773438	250.0
253.62005615234375	188.0
253.65415954589844	104.0
253.677978515625	255.0
253.96432495117188	234.0
254.04176330566406	156201.0
254.11231994628906	150.0
254.2512664794922	40.0
254.51626586914062	162.0
254.56109619140625	164.0
254.7740020751953	126.0
255.04359436035156	513.0
256.5469055175781	104.0
256.80859375	223.0
256.86395263671875	43.0
256.90325927734375	158.0
258.02435302734375	371.0
258.2421875	263.0
265.9756774902344	121.0
271.4280090332031	84.0
271.797607421875	95.0
271.9217224121094	24420.0
274.04827880859375	8897.0
274.6014404296875	98.0
275.04779052734375	142.0
277.96417236328125	131.0
278.0465393066406	185.0
375.958251953125	177.0
387.9407043457031	212.0
388.9876403808594	124.0
405.9641418457031	215.0
406.9695739746094	125.0
497.0249328613281	173.0
556.109130859375	56.0
556.9887084960938	135.0
681.0172119140625	180.0
814.7657470703125	192.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00001058333
PEPMASS=716.993064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix5_BA5_01_8706.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile [M+Cl]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
INCHIAUX=YXKMMRDKEKCERS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058333
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058333
SCANS=556
94.32138061523438	211.0
111.28988647460938	218.0
115.52811431884766	164.0
126.90030670166016	470.0
127.01691436767578	104.0
129.05288696289062	218.0
129.2737579345703	130.0
130.89222717285156	169.0
146.98214721679688	204.0
147.8211212158203	123.0
147.85183715820312	104.0
148.02513122558594	192.0
167.34848022460938	300.0
174.0144805908203	386.0
192.04400634765625	108.0
194.02084350585938	2929.0
195.0375213623047	160.0
214.0285186767578	9674.0
215.03121948242188	236.0
225.0038604736328	191.0
232.03822326660156	230.0
234.03721618652344	2836.0
252.0449981689453	288.0
252.97494506835938	288.0
253.15513610839844	114.0
253.71231079101562	131.0
253.81744384765625	250.0
254.04139709472656	81695.0
255.04782104492188	630.0
256.57275390625	132.0
258.02642822265625	285.0
271.92144775390625	14657.0
272.04656982421875	104.0
272.924072265625	301.0
274.0486145019531	9206.0
277.1448974609375	136.0
278.8553161621094	157.0
281.03704833984375	146.0
291.9300537109375	139.0
305.88671875	209.0
344.9988708496094	150.0
358.13433837890625	180.0
378.09393310546875	149.0
390.0577697753906	114.0
395.0354309082031	154.0
403.0031433105469	134.0
405.9712219238281	643.0
406.95556640625	192.0
431.9839172363281	150.0
438.9602966308594	152.0
448.0008544921875	146.0
450.8783264160156	206.0
451.8528137207031	250.0
476.9104919433594	112.0
492.0321960449219	104.0
493.05108642578125	272.0
493.8253479003906	139.0
505.7879943847656	264.0
544.9042358398438	173.0
571.0317993164062	127.0
611.04052734375	172.0
680.5614624023438	99.0
681.014892578125	1907.0
681.217041015625	96.0
682.0126342773438	112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00001058347
PEPMASS=367.203315
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Boscalid_C18H12Cl2N2O_3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)- [M-H]-
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=CCMSLIB00001058347
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058347
SCANS=552
82.52882385253906	151.0
93.7737045288086	124.0
147.9519805908203	285.0
148.74798583984375	129.0
148.96023559570312	138.0
149.0585479736328	7237.0
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154.2003173828125	77.0
165.050537109375	230.0
189.0646514892578	250.0
204.1410369873047	106.0
310.1294860839844	371.0
311.13848876953125	91.0
331.0958557128906	145.0
366.3842468261719	169.0
367.19891357421875	1752.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00001058354
PEPMASS=397.214002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide [M+HCOOH-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C
INCHI=InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIAUX=QYPNKSZPJQQLRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058354
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058354
SCANS=582
75.62354278564453	120.0
105.07494354248047	127.0
129.14244079589844	99.0
130.92689514160156	119.0
148.27549743652344	234.0
148.78424072265625	309.0
148.90579223632812	119.0
149.05914306640625	10118.0
150.0605010986328	127.0
204.1392059326172	199.0
294.1365051269531	183.0
349.46527099609375	232.0
349.6231689453125	266.0
351.01605224609375	155.0
351.2071533203125	10642.0
352.1679992675781	178.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00001058357
PEPMASS=462.944498
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Fluazinam_C13H4Cl2F6N4O4_2-Pyridinamine, 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)- [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F
INCHI=InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)
INCHIAUX=UZCGKGPEKUCDTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058357
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058357
SCANS=628
123.04762268066406	123.0
130.9923553466797	175.0
155.7681427001953	70.0
184.5818328857422	127.0
201.03172302246094	160.0
202.81716918945312	103.0
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353.9364318847656	164.0
353.98760986328125	146.0
365.9375915527344	236.0
366.9566955566406	83.0
368.9676208496094	133.0
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373.9583435058594	97.0
377.98681640625	116.0
379.966064453125	731.0
381.98748779296875	247.0
385.94036865234375	250.0
386.9580383300781	690.0
392.9917297363281	230.0
397.9781799316406	6796.0
415.9424133300781	18042.0
416.955810546875	146.0
426.5780334472656	173.0
426.9604187011719	195.0
462.94586181640625	5805.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00001058362
PEPMASS=505.111434
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+
INCHIAUX=MIFOMMKAVSCNKQ-QNKGDIEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058362
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058366
PEPMASS=541.088012
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide [M+Cl]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+
INCHIAUX=MIFOMMKAVSCNKQ-QNKGDIEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058366
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058366
SCANS=613
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630.7329711914062	111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00001058373
PEPMASS=551.116397
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide [M+HCOOH-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+
INCHIAUX=MIFOMMKAVSCNKQ-QNKGDIEWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058373
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058373
SCANS=655
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472.9986877441406	180.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058377
PEPMASS=917.49166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
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+HCOOH-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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INCHIAUX=RRZXIRBKKLTSOM-XPNPUAGNSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00001058377
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058377
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058382
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Maxis HD qTOF
FILENAME=74314be0b7a84199bfd07d4b42026940/Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Doramectin_C50H74O14_Dectomax [M+HCOOH-H]-
PI=Dorrestein/Touboul
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INCHIAUX=QLFZZSKTJWDQOS-LHBWCTOLSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00001058382
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058382
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058418
PEPMASS=255.011642
CHARGE=1
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DATACOLLECTOR=lfnothias
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SPECTRUMID=CCMSLIB00001058418
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058421
PEPMASS=341.038756
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix2_neg.mzXML
SEQ=*..*
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NAME=Pesticide2_Thiophanate-methyl_C12H14N4O4S2_ [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC
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INCHIAUX=QGHREAKMXXNCOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058421
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058421
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BEGIN IONS
TITLE=CCMSLIB00001058426
PEPMASS=493.183797
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix8_neg.mzXML
SEQ=*..*
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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]-
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058426
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058426
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058430
PEPMASS=529.160156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix8_neg.mzXML
SEQ=*..*
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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
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+Cl]-
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
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INCHIAUX=IQVNEKKDSLOHHK-FNCQTZNRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058430
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058430
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058433
PEPMASS=248.001892
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix5_neg.mzXML
SEQ=*..*
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NAME=Pesticide5_Clothianidin_C6H8ClN5O2S_[C(E)]-N-[(2-Chloro-5-thiazolyl)methyl]-N?-methyl-N?-nitroguanidine [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CN=C(NCC1=CN=C(S1)Cl)N[N+](=O)[O-]
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SPECTRUMID=CCMSLIB00001058433
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058442
PEPMASS=394.975983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix5_neg.mzXML
SEQ=*..*
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ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Ethiprole_C13H9Cl2F3N4OS_1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)- [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N
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INCHIAUX=FNELVJVBIYMIMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058442
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058442
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058444
PEPMASS=430.952698
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Ethiprole_C13H9Cl2F3N4OS_1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)- [M+Cl]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N
INCHI=InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3
INCHIAUX=FNELVJVBIYMIMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058444
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058444
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058449
PEPMASS=434.931824
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
SOURCE_INSTRUMENT=electrospray ionization-Q-Exactive Plus Orbitrap Res 70k
FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix5_neg.mzXML
SEQ=*..*
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NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
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INCHIAUX=ZOCSXAVNDGMNBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058449
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058449
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BEGIN IONS
TITLE=CCMSLIB00001058452
PEPMASS=681.016106
CHARGE=1
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COLLISION_ENERGY=35.0
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NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile [M-H]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
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PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058452
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058452
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END IONS

BEGIN IONS
TITLE=CCMSLIB00001058458
PEPMASS=716.993042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=35.0
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FILENAME=7aa29a27b62445dc9320d5b112ae4e29/Pesticide_Mix5_neg.mzXML
SEQ=*..*
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NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile [M+Cl]-
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
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PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058458
USI=mzspec:GNPS:GNPS-COLLECTIONS-PESTICIDES-NEGATIVE:accession:CCMSLIB00001058458
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END IONS