comparison test-data/clean_spectra.mgf @ 0:0a0529822d91 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/ms2deepscore commit 4bd610e0cbbcbed51a6bfb880179777fc8034fd6

0:0a0529822d91

BEGIN IONS
CHARGE=1-
IONMODE=positive
SMILES=C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3
INCHI=InChI=1S/C11H8N2O/c1-2-5-9-8(4-1)12-11(13-9)10-6-3-7-14-10/h1-7H,(H,12,13)
PUBMED=n/a
SCANS=675
COMPOUND_NAME=Pesticide6_Fuberidazole_C11H8N2O_2-(2-Furyl)-1H-benzimidazole
ADDUCT=M-H
PRECURSOR_MZ=183.057
PARENT_MASS=184.06427645199074
INCHIKEY=UYJUZNLFJAWNEZ-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix6_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058235
70.786774 0.0007471592824649794 
72.976173 0.000845691292574321 
73.493057 0.0007356799253582395 
73.515923 0.000741301572692973 
74.17305 0.0007321002583299212 
75.004799 0.00109654132590122 
77.80809 0.0007347543045695998 
82.050003 0.000756525515244351 
82.620819 0.0009149395002561002 
82.860512 0.0007769996417003124 
88.244919 0.0007313444143177342 
89.454147 0.0008042889036619802 
94.881096 0.0007669434273430975 
94.917038 0.03835127532434429 
94.918587 0.0016159622558933084 
94.993851 0.0011285128508041412 
102.743492 0.0008298266830739796 
106.645241 0.0008737587071305573 
106.876747 0.0009416995332485276 
109.907501 0.0009416649476005834 
112.186974 0.000831069804168125 
112.985817 0.0073472682003234095 
113.004906 0.000827142052600318 
115.000427 0.004072169320321451 
115.333664 0.0009369156539800012 
116.995949 0.020538189932937403 
117.046104 0.006795963912947386 
117.763412 0.0007971754214721417 
122.933907 0.0009391669600031306 
125.587662 0.0009065026763172214 
126.956421 0.0011171812766880254 
133.029556 0.0015108471153377407 
133.420456 0.0008102810560462471 
133.435806 0.0009753709315551408 
136.894592 0.0014461903832713615 
138.90712 0.01529902536976025 
138.965378 0.0011543174307879335 
141.046158 0.001277732835226084 
142.99292 0.0029939467228695103 
142.995346 0.003604481587134265 
146.785355 0.0009544289019961817 
154.053802 0.012885651738387452 
154.951416 0.001552681758392334 
154.992584 0.003692910520172884 
155.061676 0.5147309484142452 
163.001526 0.008337771489619474 
170.366013 0.0009908618355743276 
182.987579 0.005978210611573189 
183.007996 0.01814432541918768 
183.056702 1.0 
183.121933 0.001568256562688345 
190.211334 0.0008562716641785351 
202.308212 0.001147175501482932 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
SMILES=CCCCC1=C(NC(=NC1=O)NCC)C
INCHI=InChI=1S/C11H19N3O/c1-4-6-7-9-8(3)13-11(12-5-2)14-10(9)15/h4-7H2,1-3H3,(H2,12,13,14,15)
PUBMED=n/a
SCANS=799
COMPOUND_NAME=Pesticide6_Ethirimol_C11H19N3O_882476
ADDUCT=M-H
PRECURSOR_MZ=208.146
PARENT_MASS=209.15327645199073
INCHIKEY=BBXXLROWFHWFQY-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix6_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058238
71.903069 0.0004648291231942036 
71.947182 0.0004283445243219117 
74.565865 0.000469916086627453 
75.419785 0.0006587251024457776 
75.420715 0.0008395344591522679 
78.32296 0.0004274646599938443 
79.322105 0.00045821705236950193 
81.058884 0.0004781716585102364 
81.059921 0.0005731111499287832 
81.116722 0.00043096872479086355 
83.45752 0.0004861158306699209 
84.196243 0.0004363585621093188 
84.528267 0.00046703468299359036 
86.351273 0.0004555336781321055 
92.452217 0.0004517979876012696 
95.990242 0.001087118108724047 
106.570053 0.0006266439268792406 
106.702705 0.0005019467524756924 
114.066223 0.0004453210855411035 
116.140869 0.0007225658228809554 
116.142654 0.000799180982675793 
117.28965 0.0004466653534595229 
120.383957 0.0005353746845716758 
123.893204 0.0004501144382596247 
124.408546 0.0004366849396165234 
130.336121 0.0006704238141022888 
130.338242 0.0007135990595832967 
136.051483 0.0036261906369226505 
136.747696 0.0004824959069352419 
137.059555 0.0009534412209888763 
137.100647 0.0005081294447243952 
137.108337 0.009168376662334167 
141.643066 0.00045731271662691403 
142.949112 0.00045419429528244004 
143.439148 0.0006185143988381629 
150.852173 0.0004975227289608977 
151.942841 0.0004904073123024503 
157.029755 0.0005076278501572941 
161.026917 0.0005442371103004336 
161.910004 0.0004930864466857704 
165.090988 0.026264702291631137 
180.049164 0.0006501193729384962 
180.114502 0.3255749087055858 
192.114746 0.0026534767369133347 
197.080978 0.006712051292118813 
197.226151 0.0004945663903003619 
197.768494 0.0005242925508042997 
206.130005 0.009845475868742177 
208.065033 0.002815147799925192 
208.137634 0.005878624544094228 
208.145477 1.0 
208.224548 0.0011569884253637783 
208.229523 0.0008097437789620445 
209.14888 0.0007166087652453484 
213.269943 0.0005137951037492082 
218.565918 0.0004961603033619167 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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+
PUBMED=n/a
SCANS=1811
COMPOUND_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
ADDUCT=M+FA-H
PRECURSOR_MZ=370.073
PARENT_MASS=371.08027645199076
INCHIKEY=FBOUIAKEJMZPQG-AWNIVKPZSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix6_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058241
71.509712 0.0707760571120505 
75.734535 0.06552342154645317 
78.284218 0.07045675628250143 
81.917122 0.07243303001228628 
87.434189 0.075286858838377 
88.290558 0.06832645223653502 
91.11673 0.06858110088736236 
92.44825 0.07183799463355345 
92.876999 0.07391722890385666 
98.838715 0.07737308350273225 
102.538101 0.07573196879743604 
103.417053 0.07221382837063416 
115.073303 0.07446485872459377 
122.155457 0.08700757866050737 
125.018257 0.08874267745946311 
127.487625 0.07788015330235158 
131.096695 0.08079715532246315 
148.284576 0.0753843622801669 
177.838348 0.08296667927833257 
179.272049 0.08429322586803363 
183.972763 1.0 
191.779327 0.07551372698137303 
208.119919 0.09581225024261232 
223.643356 0.0811869759055139 
224.699524 0.07767029635163004 
237.99501 0.41576625291789393 
296.771454 0.08374018723841377 
297.930206 0.0833003894961831 
334.23468 0.090325418086321 
358.375488 0.08215528549878616 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
SMILES=CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F
INCHI=InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)
PUBMED=n/a
SCANS=1320
COMPOUND_NAME=Pesticide3_Fluometuron_C10H11F3N2O_Urea, N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]-
ADDUCT=M-H
PRECURSOR_MZ=231.075
PARENT_MASS=232.08227645199074
INCHIKEY=RZILCCPWPBTYDO-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058242
74.122429 0.0006577468580016529 
82.602074 0.0007372840894471945 
92.034523 0.0007505723729297906 
92.995468 0.001397748481383441 
94.994881 0.001067003561732274 
99.7733 0.0007625324018439334 
103.477097 0.0008485288733134879 
103.564011 0.0006776704415867668 
111.945244 0.000770097073825775 
112.457047 0.0007864264894793031 
113.998604 0.0012451114298232854 
116.995888 0.009112525319820488 
121.980446 0.006902688575740264 
126.208969 0.0009730822539815885 
127.138695 0.000813254797766194 
128.732925 0.0008167945532033198 
130.992706 0.0015434556329349414 
133.331604 0.0007694184865333955 
138.016098 0.001603625980341091 
140.960709 0.0015174427746091014 
140.996033 0.0018094910508835561 
142.047501 0.0011272310286831984 
142.992828 0.0013645310383663851 
143.011475 0.0008863582829711084 
144.991028 0.000985161064191208 
145.027466 0.0008865517887750248 
146.002319 0.0008677880496421993 
146.004761 0.0077537588432907145 
146.585144 0.0008038363223272671 
147.006485 0.0009421901528271193 
149.975464 0.11840100401676863 
152.72612 0.0007830349900773847 
154.047363 0.0028804393057114243 
154.992935 0.0018905420768730826 
155.763153 0.0009036238420454415 
156.955978 0.0019403586812298968 
159.972824 0.2688570274606858 
160.038086 0.03831079558645728 
160.985657 0.001018553769790268 
166.011261 0.039920890525576784 
166.992477 0.0016393245106747958 
170.987732 0.00300285575208627 
171.006287 0.0010798570334158049 
171.056671 0.0008319363229717251 
181.154694 0.0008462867008077181 
182.987839 0.00931297205556273 
184.021851 0.0010829386355973689 
184.876648 0.0010671940407041365 
184.950592 0.005187249402754577 
185.951935 0.5549048522881648 
186.017471 0.30099203311111494 
187.967499 0.0015746836798165758 
190.993088 0.012292872493476084 
191.012497 0.0011534058453654612 
193.637054 0.0008920289973512772 
210.982483 0.013587216104991523 
210.999313 0.005163136077979756 
211.069107 0.0013765292270312484 
215.701691 0.0008425235641208479 
225.417511 0.0008148825129232203 
229.941727 0.0011491835999935065 
230.917175 0.002714528628419411 
230.942978 0.0009546009265023277 
231.000412 0.004354613939008649 
231.010406 1.0 
231.075363 0.45516443837801807 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
SMILES=C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl
INCHI=InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)
PUBMED=n/a
SCANS=1312
COMPOUND_NAME=Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl-
ADDUCT=M-H
PRECURSOR_MZ=246.044
PARENT_MASS=247.05127645199076
INCHIKEY=GPXLRLUVLMHHIK-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058245
70.289421 0.0003572535771854297 
71.438873 0.00033852033633332857 
74.574997 0.0003629411621055543 
75.907471 0.00033245153377686645 
79.525673 0.0003486724732839565 
82.010315 0.0003843595495592504 
82.248947 0.00044347919402933127 
82.700256 0.00037756669004974973 
85.936028 0.00040331373695497256 
91.029884 0.07913651226084846 
92.050423 0.009095155014191019 
101.35421 0.0003699276813386997 
101.923286 0.0003701480861570357 
110.177071 0.0003893212527290645 
121.272697 0.0003688486671409074 
126.968719 0.003982157762846837 
126.996384 0.0004431040496198638 
127.003166 0.0053297081683495555 
127.007233 1.0 
127.04425 0.0012298283408222266 
127.046623 0.0019889020915489454 
127.332687 0.00037968562721709114 
145.64238 0.0003916499593925015 
152.986496 0.0004464728788742672 
165.913391 0.00038225888915309134 
175.603226 0.0003726012802048197 
177.348831 0.00038968593288282407 
183.222946 0.00035965966790727616 
185.695435 0.00044073411326513954 
189.437851 0.00044344489298516854 
190.24855 0.0003770322154864876 
192.428085 0.00035310911113374223 
203.051865 0.000384746042111973 
229.039017 0.00038608190060611104 
246.044846 0.00043114196995185257 
251.947693 0.0003963083707096724 
260.145111 0.00040685697970722895 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
SMILES=C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl
INCHI=InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)
PUBMED=n/a
SCANS=1314
COMPOUND_NAME=Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl-
ADDUCT=M+Cl
PRECURSOR_MZ=282.02
PARENT_MASS=283.02727645199076
INCHIKEY=GPXLRLUVLMHHIK-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058248
77.333672 0.00039714025895904635 
79.347031 0.0002444618639353476 
81.938858 0.00023662672852824306 
83.960182 0.00026992704036524505 
84.925095 0.000273885420233804 
85.083809 0.0002418394703421284 
85.299362 0.0002820184391730435 
90.328369 0.0002887578347534517 
91.029877 0.02985688901538374 
92.050163 0.002083752236960038 
92.884132 0.0002806493831965779 
98.564941 0.0002601833187308703 
99.049606 0.00027057470832894236 
100.207428 0.00025040599844798275 
105.05854 0.0003196715944414091 
120.726341 0.0002720511003455291 
124.314095 0.00025172562903235843 
124.686012 0.0002847936160441966 
126.968544 0.0035203058843159057 
127.006889 1.0 
127.036766 0.0003203536129365258 
127.044235 0.0023351067577923766 
127.046951 0.001076219876519736 
139.039886 0.00028227898506157193 
142.00415 0.00028394800763267445 
164.287521 0.00030084861929976847 
183.908829 0.00035205404633911974 
194.117813 0.0003038334310832393 
198.138901 0.000315754820718374 
199.212692 0.00030116238048421906 
224.629852 0.00029631641039687905 
225.970673 0.0002676132007197992 
241.992905 0.0006066394983699064 
246.04393 0.07526923415005728 
265.733856 0.00027697367521721354 
273.35791 0.00030510104132845515 
282.020905 0.0006025929381328059 
288.443756 0.00039873641546117963 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
SMILES=C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl
INCHI=InChI=1S/C12H10ClN3O/c13-11-8-10(6-7-14-11)16-12(17)15-9-4-2-1-3-5-9/h1-8H,(H2,14,15,16,17)
PUBMED=n/a
SCANS=1344
COMPOUND_NAME=Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl-
ADDUCT=M+FA-H
PRECURSOR_MZ=292.049
PARENT_MASS=293.05627645199075
INCHIKEY=GPXLRLUVLMHHIK-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058251
76.909378 0.000988274610046514 
77.385483 0.001074113898897165 
77.93026 0.0009055723570900117 
80.598763 0.0008624184557717656 
88.43409 0.0009155688713816862 
91.028664 0.0016720083602957828 
91.030144 0.03917453157754512 
91.253983 0.0011911453497138206 
91.333824 0.0008713289854751344 
92.050461 0.0021067396186689132 
97.566452 0.0009897110904430525 
101.37867 0.000964935159880524 
107.746872 0.0009530475715421368 
108.879982 0.0011004604237000064 
112.847496 0.0009025804542013053 
118.04174 0.0010277923533827313 
120.264992 0.0008603606783999032 
126.967896 0.0010957905948563915 
126.969597 0.001309362861155861 
127.003189 0.005921754971457723 
127.006927 1.0 
127.045288 0.0022233800702870115 
127.970551 0.0009670536955803921 
133.262665 0.0010394489835512397 
134.070709 0.0012289783048432972 
137.124603 0.0009429216915358896 
141.279953 0.0009526923276047024 
149.101288 0.0010027319641615143 
149.410461 0.0009675304550929982 
159.947418 0.0010291720334865784 
169.005768 0.0009333234991323559 
173.149414 0.0008950123988536613 
176.407791 0.0009492224784412994 
188.00238 0.001251775422027407 
189.052658 0.0009965651603182641 
201.087463 0.0009842745668129224 
222.121918 0.0011186620586863582 
225.560486 0.001058993290686998 
246.043823 0.041325073442523376 
284.004669 0.0012557457140649141 
287.225616 0.001175807240870011 
295.750671 0.001008069533666268 
298.559021 0.0011588925996520777 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
SMILES=CC1=C(C=C(C=C1)NC(=O)N(C)C)Cl
INCHI=InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14)
PUBMED=n/a
SCANS=2833
COMPOUND_NAME=Pesticide3_Chlorotoluron_C10H13ClN2O_Urea, N'-(3-chloro-4-methylphenyl)-N,N-dimethyl-
ADDUCT=M-H
PRECURSOR_MZ=211.065
PARENT_MASS=212.07227645199075
INCHIKEY=JXCGFZXSOMJFOA-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058256
73.00779 0.004277322143792362 
74.352699 0.0026227989215838275 
74.530289 0.002485762630196202 
76.778877 0.002559604568533772 
76.89547 0.002822877977125848 
78.580162 0.0025017032803320107 
78.96534 0.1508934466437875 
81.375626 0.002634322231469962 
86.988396 0.003913867019622393 
92.927948 0.15440489789696402 
92.995529 0.04302257107843631 
94.626259 0.0028927044146495177 
94.924965 0.1540003614206114 
94.993591 0.004547746740965043 
96.976158 0.12198269621834981 
99.005241 0.0036171864876920964 
100.862183 0.00268017038668018 
102.654114 0.002894871608693591 
104.99585 0.07472239354063197 
106.504059 0.0024750640857358797 
107.017021 0.004899429195029943 
107.219978 0.002834965422627081 
108.622887 0.0025570891651902723 
109.012657 0.002744357354127995 
110.500031 0.0028044621286766706 
114.581589 0.003496737395338297 
115.000389 0.003233964862698526 
116.995911 0.06967274609939932 
119.198463 0.0031534477413133737 
120.036079 0.0026899317275214493 
120.99073 0.0037008085339042323 
121.164803 0.00278935107044465 
123.005325 0.011778361248917072 
127.000145 0.012176170891878876 
130.992752 0.0056909554167642136 
132.970947 0.002850439357028494 
140.996048 0.0429168494447482 
142.992905 0.05885195861983378 
142.9953 0.0112225590166344 
143.01152 0.018678240275794556 
144.990662 0.003957790195008527 
146.990036 0.004085795525220855 
147.006516 0.00555825709817896 
150.988892 0.0346082900250531 
151.00032 0.007191580941342588 
154.992981 0.006352354497192761 
163.000992 0.0032818996027417645 
163.017776 0.012475491975852236 
163.025711 0.05366981663813331 
164.54454 0.003196596911295712 
166.996613 0.005885794686151717 
167.012482 0.0031241919630575284 
167.03244 0.0033995176026052148 
167.107727 0.004647552717575442 
170.987686 0.11746715110584517 
170.990952 0.005047426253894927 
171.00679 0.04668118891996756 
179.020615 0.003308683943119752 
181.01619 0.032068983033926836 
182.987457 0.03381821920900894 
189.040955 0.01833008676201865 
190.992996 0.09362618285227496 
191.012939 0.03466594571347143 
191.056976 1.0 
193.052582 0.02690350941106462 
199.229431 0.0030824456463861725 
209.067017 0.05121744077103572 
210.982666 0.018533650604947983 
210.998627 0.05222009887031349 
211.003006 0.0227966778807354 
211.018677 0.0318720973964512 
211.063324 0.6322315486759859 
211.099167 0.024649981156454726 
211.134628 0.0112275304998154 
223.807495 0.0031466511934312453 
224.227295 0.0030110735292906334 
225.277191 0.0027530347289325277 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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)
PUBMED=n/a
SCANS=1372
COMPOUND_NAME=Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea
ADDUCT=M-H
PRECURSOR_MZ=231.01
PARENT_MASS=232.01727645199074
INCHIKEY=XMTQQYYKAHVGBJ-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058257
70.378105 0.0009777963525651019 
72.368965 0.0008036928864028323 
81.953293 0.0009034495096917296 
84.756477 0.0009146356598161998 
84.798126 0.0008250909096842243 
89.331841 0.0008659154427933637 
92.050453 0.00179813849489875 
92.995689 0.0011018439898430369 
94.78141 0.0009847110959881656 
103.478104 0.0008731779769108421 
106.360573 0.0008248805112122484 
107.891548 0.0008274365036290865 
109.048279 0.0009345484395142588 
116.995857 0.008728822610174556 
117.45636 0.0008866019512060541 
118.211311 0.0007983609441958866 
121.980423 0.005037809868878822 
128.616989 0.000873757458973366 
130.551926 0.000801073014704279 
131.509399 0.0009494248476551961 
133.331985 0.0011309856742560086 
134.040512 0.0009086793316719519 
137.719376 0.0009963671470097136 
140.961121 0.0010464980089083312 
140.996048 0.0010267994664316347 
149.975494 0.11778410972830762 
152.896805 0.0015271884165885593 
156.955521 0.0015751772747222951 
159.972839 0.21123832819200986 
160.024185 0.0008758684643919653 
160.038101 0.0019787398198606036 
166.011246 0.0014412890929827275 
171.707901 0.0010470507656806906 
180.948486 0.0009773504245689454 
182.9879 0.007335794987050154 
184.876678 0.0010883986502672367 
184.950607 0.0037347914655760745 
185.885208 0.0010610406772455757 
185.95195 0.6040078961354266 
186.017426 0.011462381628350619 
186.021103 0.0010575584996185725 
187.967514 0.003909707625242536 
190.993103 0.004759942801447511 
195.474304 0.0013065232509104792 
210.98262 0.004662961259335258 
210.999344 0.0043252707530163775 
230.918045 0.0011886701513057606 
231.009613 1.0 
231.075424 0.024347598015301303 
231.104553 0.002027993672886637 
231.764114 0.0009047779507456414 
238.72438 0.0009214773981763567 
239.654236 0.0009206334161947462 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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)
PUBMED=n/a
SCANS=1772
COMPOUND_NAME=Pesticide3_Diflubenzuron_C14H9ClF2N2O2_N-[(4-Chlorophenyl)carbamoyl]-2,6-difluorobenzamide
ADDUCT=M-H
PRECURSOR_MZ=309.025
PARENT_MASS=310.03227645199075
INCHIKEY=QQQYTWIFVNKMRW-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058264
70.499237 0.008149045434324185 
75.340157 0.0083304299259735 
78.74511 0.008335418890555986 
81.121902 0.008925899177740813 
82.531464 0.00845472898676818 
83.066193 0.008349891323444998 
93.014458 0.2724165533735726 
104.146309 0.008580592286372946 
112.22921 0.009548206654297316 
113.021111 1.0 
113.023102 0.021457470048810906 
126.011887 0.4249035547026809 
131.103745 0.009948291258523773 
137.098724 0.009929076733169095 
142.201431 0.009452559791321494 
143.305588 0.008829440857341195 
151.006912 0.9291395089159978 
156.026749 0.5430972333647833 
160.75975 0.009316979030755788 
188.774979 0.009011535911063783 
196.305222 0.010066344095864323 
210.064194 0.010046224372259476 
211.907166 0.009362397784105235 
221.498367 0.009269865088968548 
223.56076 0.009117728866506372 
246.012863 0.04253933662488584 
251.127548 0.008784995996371812 
265.281525 0.008997681731205796 
267.611328 0.009232266815975713 
274.779297 0.011730841368998851 
288.99176 0.011144335365754805 
289.018494 0.724673097177493 
309.025085 0.08406019749131857 
309.150269 0.009790089852697147 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
SMILES=CCCCN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
INCHI=InChI=1S/C12H16Cl2N2O/c1-3-4-7-16(2)12(17)15-9-5-6-10(13)11(14)8-9/h5-6,8H,3-4,7H2,1-2H3,(H,15,17)
PUBMED=n/a
SCANS=1860
COMPOUND_NAME=Pesticide3_Neburon_C12H16Cl2N2O_Urea, N-butyl-N'-(3,4-dichlorophenyl)-N-methyl-
ADDUCT=M-H
PRECURSOR_MZ=273.057
PARENT_MASS=274.0642764519908
INCHIKEY=CCGPUGMWYLICGL-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058267
78.565781 0.0008102238523378573 
80.555191 0.0008737290656323972 
85.259598 0.0008824364563672268 
85.964752 0.0009584549381167878 
93.619781 0.0008220457506044871 
96.819359 0.0008702898710166086 
103.186424 0.0008200265104799202 
104.954704 0.0033833901512324064 
112.697258 0.0008756683600988023 
118.455429 0.0023733134513941575 
121.980431 0.0016191965311877013 
123.995911 0.004958235619831883 
143.397552 0.0009769809883296257 
149.975479 0.07712628293602874 
149.978531 0.0015072546291166407 
152.465088 0.0008994222045044839 
153.226852 0.0009166064679719967 
159.920059 0.00116084753077681 
159.972839 1.0 
160.002106 0.0009471382790725853 
160.027054 0.003693248855673012 
166.598648 0.0009111579036581236 
185.95195 0.3521106901055604 
187.967514 0.001530654910305519 
216.994354 0.023214040202036625 
227.856873 0.001380886955604614 
231.525848 0.0009956670525297113 
243.581482 0.0009498267573912528 
273.057068 0.8647546157760208 
273.177979 0.0014127143886276394 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
SMILES=C1=CC=C(C(=C1)C(=O)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F)Cl
INCHI=InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)
PUBMED=n/a
SCANS=1944
COMPOUND_NAME=Pesticide3_Triflumuron_C15H10ClF3N2O3_Benzamide, 2-chloro-N-[[[4-(trifluoromethoxy)phenyl]amino]carbonyl]-
ADDUCT=M-H
PRECURSOR_MZ=357.026
PARENT_MASS=358.0332764519908
INCHIKEY=XAIPTRIXGHTTNT-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058269
72.815125 0.0009963443851367714 
73.359489 0.0010297160227726223 
76.595413 0.0011059602886093903 
79.027885 0.001046771378616181 
81.838531 0.0010298944068522376 
84.990295 0.32930598278124423 
90.248634 0.0009897908204374835 
93.969177 0.0011187183728347072 
97.547714 0.0010778067446429505 
106.029968 0.0017009150245266933 
107.03775 0.006559666947932912 
107.199173 0.0009650803237362221 
108.57618 0.001044248847577001 
110.041199 0.028397936584418276 
116.264999 0.0009840694592696227 
119.208633 0.000930865013263777 
121.417252 0.0009583414934994926 
135.039307 0.0011216285620978949 
141.214264 0.001068686760252092 
147.499725 0.0010677127975932984 
148.209137 0.0010493809224755115 
152.356674 0.0010813303819299134 
153.954041 0.001283767871805229 
153.956757 0.0014758348544077228 
154.006607 1.0 
154.058273 0.0018640429774405783 
158.906799 0.001008396962011362 
161.916306 0.0009609968375359762 
163.944672 0.0011583437709809495 
176.032806 0.31430040769642786 
179.881943 0.0011345912563597111 
186.695587 0.0009525212679639991 
190.733627 0.0010833076683430156 
201.028641 0.004263231374593319 
214.737564 0.0011764734828201965 
251.343781 0.001180523096651324 
269.077972 0.0013140868729830397 
269.81424 0.0009419844577236632 
284.895416 0.0011706327657455139 
300.026276 0.001189155870383056 
314.020233 0.01946072128420264 
321.049011 0.0016028411665734812 
324.972351 0.0009978161865448983 
344.995422 0.0011416058056046496 
345.826599 0.0010635734183588902 
356.997284 0.0016461119280977306 
357.026062 0.017646912694586746 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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
INCHI=InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
PUBMED=n/a
SCANS=2104
COMPOUND_NAME=Pesticide3_Hexaflumuron_C16H8Cl2F6N2O3_
ADDUCT=M-H
PRECURSOR_MZ=458.975
PARENT_MASS=459.9822764519908
INCHIKEY=RGNPBRKPHBKNKX-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058272
72.532021 0.001181999228562866 
75.040512 0.0010776579668371543 
77.03508 0.0011399312890525545 
77.657074 0.0012401118501794164 
85.534691 0.0010911550929271778 
93.014267 0.011679610422589748 
94.994682 0.0028677510353236654 
96.99041 0.04161715513577559 
109.601524 0.0011758276615409912 
109.956924 0.001322103479489784 
110.041183 0.007955381990258078 
113.020851 0.0582530346951116 
114.214249 0.0013433681585924902 
116.996803 0.031748625577168905 
124.254982 0.0012648834251410932 
128.928162 0.0011781218864870204 
136.020233 0.008917614851805833 
140.159714 0.001346489473214854 
142.121429 0.001279237344635147 
156.026749 0.04138485065878809 
157.025497 0.0012106066252426696 
158.00386 0.0013311458627829817 
160.449387 0.0014546998215284996 
169.171036 0.0012291728828078589 
173.951813 0.007856743106876035 
174.896851 0.0015981781515875628 
174.90123 0.0011050092296469225 
174.905624 0.0013256132891234988 
174.959946 1.0 
175.020874 0.0022814722424354737 
175.653473 0.0013586776138690274 
185.111771 0.0011800493073310066 
185.95195 0.08273355056178658 
198.857819 0.0015260195738497728 
199.954956 0.03249512651138027 
201.94693 0.01563558907902606 
210.013641 0.0014272859948190719 
215.942322 0.002729191052025429 
233.26825 0.0012461575609790058 
235.949112 0.01033469832001082 
240.998016 0.002272985568953948 
255.95517 0.06998102569644828 
258.000305 0.016601245229074062 
261.928314 0.0023116247971123652 
275.961304 0.4954867446745311 
284.987823 0.02301475526844819 
293.977539 0.011862282071910406 
294.960907 0.014147561241731997 
300.947723 0.0019410717803688311 
300.95636 0.06467428744006196 
301.990356 0.07822013465837965 
302.998444 0.0028031022280178538 
307.334351 0.001359451690199864 
320.964447 0.0019280426289463633 
338.974365 0.00439401422790978 
357.556183 0.0014019954551678 
359.001892 0.0028823578003002205 
371.561371 0.0013861264052123558 
381.540833 0.0012096548124648594 
386.84433 0.001331064197857878 
394.558929 0.0015580705741488 
394.979279 0.0015714880587200575 
395.962677 0.012654871464301722 
402.991821 0.06493225330753256 
413.396942 0.0013036212339811594 
415.968109 0.0060941179306754165 
422.999207 0.018567573879526515 
427.456482 0.0014274007626685426 
438.875671 0.0014493835910647224 
438.969452 0.3136369746801536 
458.975616 0.0020763465527169705 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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
INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
PUBMED=n/a
SCANS=2160
COMPOUND_NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide
ADDUCT=M-H
PRECURSOR_MZ=491.005
PARENT_MASS=492.0122764519908
INCHIKEY=NJPPVKZQTLUDBO-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058277
71.15081 0.0013116828123915123 
71.425568 0.0015112288663764093 
73.421066 0.0013472899411307816 
74.285843 0.0014322302505760554 
79.407082 0.001574779186828996 
84.926048 0.0014891762884526904 
84.969307 0.0024118255258560755 
84.990303 1.0 
85.010551 0.0018988791319312975 
86.466293 0.0014026217715200368 
87.558342 0.0013703336450683258 
88.444153 0.0015221977018879068 
90.432709 0.001437296448128155 
91.492584 0.0012915889810228007 
92.137222 0.001376521967503895 
92.294716 0.0013983229441830195 
93.014435 0.03313260687230314 
94.30793 0.001444895563469794 
100.39444 0.0013184321069144253 
103.555786 0.0017370273303517617 
105.281837 0.0015772548775170319 
105.837868 0.0016637597613755343 
109.412933 0.0014337012541300565 
110.041183 0.0022754439375999246 
113.021103 0.15139508892408843 
113.023094 0.002900364163004506 
116.271843 0.0013546736179064628 
119.605927 0.0013833546169149714 
125.898232 0.0015718375413237104 
127.103371 0.0014085103967724226 
134.028748 0.001759933254766981 
135.191635 0.0015587736263308989 
136.020599 0.0032110615304145286 
137.009674 0.0015623441393235085 
140.468719 0.0015172445124982527 
140.998825 0.09210614719989335 
143.580566 0.001498963421098676 
156.002716 0.0022402288113861344 
156.026733 0.11945645492324969 
156.030441 0.001485339890074996 
157.31427 0.0014271023957800057 
157.466446 0.001958058119165962 
162.982712 0.08067337743973056 
164.015381 0.001360474458313391 
165.348785 0.0016740778512318653 
165.994003 0.06739293675840662 
167.986053 0.054686723227651404 
182.98912 0.002374185336482159 
201.073257 0.001607021025355701 
213.794495 0.0013915787122832906 
216.046967 0.003009022970196937 
216.253448 0.0019538185983775094 
216.757324 0.0017232398020350106 
217.37236 0.0016203290379201455 
234.190186 0.0016318104781469203 
236.971664 0.0018925165056920491 
251.026581 0.011642574959058166 
260.015839 0.007516343608491461 
260.999695 0.011204429066341044 
262.007751 0.005797446571393393 
269.03714 0.009306709126071223 
278.592285 0.0018195022556196081 
287.00293 0.003079054349462271 
294.131714 0.0016348446998725224 
305.014526 0.4026411532775222 
307.596436 0.0017894178770236006 
307.983154 0.002881054246147209 
307.992126 0.10929517326102513 
332.987549 0.12086880931242715 
364.995331 0.0016976182482542437 
372.703644 0.001986835581855431 
385.001587 0.0031341939758801917 
392.62793 0.0014935537694722508 
426.669586 0.0016131616132702457 
427.993896 0.018079100131365655 
431.086182 0.0018209319433322442 
435.022552 0.0029579498266510272 
439.342621 0.00205426524401703 
445.900879 0.0018809231422961309 
448.000427 0.006155371914596586 
450.992493 0.007192083101599624 
455.030304 0.0028249718610875297 
459.809204 0.0017800096377399925 
470.998352 0.3051677897705128 
490.729553 0.0016702169527426168 
491.005493 0.0016787981534747095 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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
INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
PUBMED=n/a
SCANS=2230
COMPOUND_NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide
ADDUCT=M-H2O-H
PRECURSOR_MZ=472.994
PARENT_MASS=474.0012764519908
INCHIKEY=NJPPVKZQTLUDBO-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058278
72.755051 0.0037289549400202483 
74.105957 0.0042943985482595 
76.894508 0.003658742836908267 
78.958633 0.006854584236330995 
81.104927 0.004780008594084816 
87.696266 0.00391752612670585 
89.9123 0.0037202214675000306 
90.147484 0.004060701307752626 
91.245514 0.004466261743906824 
91.595818 0.004525304776684651 
92.995499 0.00759569711605376 
96.66481 0.00438099093750868 
97.528084 0.00466691386116998 
98.334488 0.003940297484900198 
99.526596 0.004316522218934215 
102.114639 0.0045565581663471275 
102.948738 0.008466892639853065 
110.007812 0.004539339192378888 
115.01326 0.004332306791541523 
116.049194 0.004492536128820684 
118.607841 0.004323287190788397 
120.962013 0.006345683761173692 
125.808174 0.00453305439003322 
132.979675 0.018273539784534998 
132.991318 0.0060982978916234295 
133.808258 0.005950831064681425 
137.483627 0.005611481037263825 
138.364761 0.004344319559095873 
138.928421 0.021196161465522688 
139.555328 0.0048537868649322505 
140.92305 0.004499598004772605 
142.900055 0.005341760105863776 
142.992859 0.005517020424444284 
143.097946 0.004115620957114755 
146.938919 0.027203712026591376 
146.988068 0.15185191446206603 
153.304718 0.004137905962927323 
166.664993 0.004803863544981985 
182.411148 0.004672607946756801 
184.975708 0.00467143116932122 
190.92868 0.005552558141498942 
205.16011 0.15803748633531634 
209.831192 0.005033845976432905 
211.032089 0.010957613658481495 
215.436066 0.005025335453275328 
216.989853 0.004924824949439811 
239.026474 0.022634838409498374 
256.900665 0.005383442841855909 
266.98645 0.005350448910279191 
267.021759 0.053719127156975674 
268.886536 0.028047951598335327 
275.003021 0.0202474435751897 
275.349243 0.004776463599535762 
275.361176 0.0044085845835415746 
276.990448 0.0166193060366448 
278.91568 0.010445341851805193 
284.987732 0.08192425369010742 
302.998474 1.0 
304.985565 0.0058739055851617416 
304.994415 0.021151003046252597 
305.782837 0.0050220253574378565 
308.99823 0.006041313465425875 
324.991852 0.010626803415615548 
326.987732 0.005411332218502433 
328.983673 0.02572038495861841 
340.368378 0.004799453680026336 
341.073822 0.00941104663597749 
348.989777 0.009022235754911631 
352.98465 0.010009528831280153 
364.983795 0.018873914998977448 
372.992188 0.006782455997704088 
392.978729 0.02166768471788455 
392.999054 0.006196586523170191 
412.984711 0.007181462096092653 
432.992157 0.00781156735378841 
452.988403 0.2195386040623754 
453.013824 0.005988843268561037 
457.252258 0.036800926591653134 
472.995178 0.06765740548101758 
473.021423 0.009728178268578355 
473.282623 0.7961446453213331 
473.302094 0.007189753518410743 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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
INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
PUBMED=n/a
SCANS=2161
COMPOUND_NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide
ADDUCT=M+Cl
PRECURSOR_MZ=526.981
PARENT_MASS=527.9882764519907
INCHIKEY=NJPPVKZQTLUDBO-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058282
70.138474 0.0041717163840840855 
74.389961 0.004403323776786005 
78.248703 0.00408599452042928 
84.990524 0.640179813933258 
85.253822 0.003842212583871835 
89.776794 0.004739123777339542 
90.227097 0.005034241898663567 
91.597893 0.004309506203729123 
93.01442 0.02940179675308183 
98.016388 0.005016846942567149 
108.990799 0.004857585797908712 
110.041199 0.0058725117636303234 
112.985786 0.004766143430944056 
113.021149 0.15973919157225314 
114.782829 0.00472171553028142 
117.168327 0.004557468107605644 
118.873245 0.004892063527314274 
122.439217 0.005129389680249101 
122.449501 0.004446418315326833 
125.588615 0.004754992531959532 
127.895409 0.005455466981086849 
134.028763 0.005039518651279653 
136.020615 0.008809007014633677 
140.998856 0.031745755817279044 
154.459 0.004740379102365242 
156.027206 0.14196635358417187 
156.454559 0.004868936875519202 
162.982742 0.1158570323954277 
165.99411 0.04791907759522872 
167.98616 0.05232642000150791 
186.856613 0.006237355244797293 
186.929916 0.023045719104129146 
202.483612 0.005170251096403918 
247.000397 0.007357224488217892 
251.026611 0.006735211551501441 
254.917374 0.029344475495740988 
260.015869 0.010401115216555927 
260.999969 0.019589401726533687 
262.007782 0.0075746646446205315 
262.152649 0.0050411067778580645 
266.987457 0.006774641270766023 
269.03717 0.011065340775152465 
277.87146 0.004726839706326787 
287.443909 0.005989358353238151 
290.987213 0.006625426533560186 
295.689209 0.005681008466021191 
296.996918 0.005767723172542566 
302.987213 0.005549822109899389 
303.005981 0.005832463664884384 
305.014557 0.6106901790834992 
307.992096 0.07827418674118258 
314.987 0.009520197006343354 
322.83252 0.0051216831357101525 
322.905426 0.010831576898112044 
332.987488 0.13545903280689506 
336.991516 0.006028725768969572 
339.006989 0.007858803697650423 
350.988037 0.008009637363439103 
354.603729 0.004699067284302001 
356.998932 0.005415036024664094 
358.993866 0.005307616763503207 
367.001129 0.006530637458861694 
372.987061 0.00538912471570896 
386.98877 0.019399496004814824 
406.994476 0.00927550797025036 
420.773346 0.006070722123164787 
426.981201 0.005220622430743544 
435.022583 0.006038074005300147 
446.988037 0.010317698560692885 
447.008209 0.010380015201334586 
450.992523 0.019724284747488805 
455.028015 0.005033075814590392 
466.976105 0.00847332461443585 
467.014404 0.008614971725748186 
471.00058 1.0 
475.101898 0.005176276076266131 
486.982361 0.019017384605751392 
487.018036 0.006518504909399402 
491.005676 0.11040526941844553 
502.162476 0.005505552049441142 
554.8797 0.005438372304396991 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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)
PUBMED=n/a
SCANS=2062
COMPOUND_NAME=Pesticide3_Teflubenzuron_C14H6Cl2F4N2O2_N-[(3,5-Dichloro-2,4-difluorophenyl)carbamoyl]-2,6-difluorobenzamide
ADDUCT=M-H
PRECURSOR_MZ=378.967
PARENT_MASS=379.97427645199076
INCHIKEY=CJDWRQLODFKPEL-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058285
70.498665 0.0005090170111582199 
73.007629 0.0006590954769027496 
73.983109 0.0005784435378198026 
77.169456 0.0005629790148744028 
77.593979 0.0005764469851908568 
86.825081 0.0006713779966435586 
88.434479 0.0006165974762243026 
93.014229 0.015286818797265206 
102.833138 0.0005813266187029551 
103.805115 0.000588822319657707 
104.114792 0.0006156052902954878 
106.080719 0.0006293011265961604 
113.020836 0.05929343197177241 
113.022507 0.0007493195970570984 
127.510056 0.0025739934960925122 
132.034164 0.0006143007653181818 
139.963959 0.0006442539992984139 
140.341675 0.0006348743765875962 
146.950302 0.0005444471498764903 
146.961319 0.005162738479485204 
150.896942 0.0006401362141809876 
156.026733 0.04329203530744286 
174.956116 0.013744203011469332 
194.589447 0.0006327158504860532 
195.879333 0.0019756925160141414 
195.883224 0.0007401297081042053 
195.954086 1.0 
196.026337 0.0023291587028086854 
218.954071 0.0008021767396818168 
219.360291 0.000621899431852642 
220.94902 0.1066329986081262 
221.933517 0.01693723413135966 
235.545593 0.0006761161351879237 
242.943573 0.0012061897207421555 
258.987915 0.00720146571117665 
262.157654 0.0006285413525896816 
262.958679 0.004317168251863808 
265.524475 0.0006414233502716093 
267.954254 0.0067935168228363116 
278.99408 0.004080682631170254 
279.979065 0.0010619125475900355 
280.969299 0.003447998115967429 
286.400848 0.0007106482709861425 
290.954193 0.0024199557319232435 
290.987152 0.0009998491421749514 
294.9646 0.10601839896459557 
302.978394 0.000982631600136051 
315.955353 0.07072108513008944 
318.949158 0.014783480252502304 
320.988678 0.009585921836872102 
322.985504 0.005958796600136503 
335.962555 0.0028902255941901946 
338.955078 0.3148390930069798 
358.961243 0.005419641034489709 
378.968323 0.003218676746777219 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F
INCHI=InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
PUBMED=n/a
SCANS=2268
COMPOUND_NAME=Pesticide3_Lufenuron_C17H8Cl2F8N2O3_N-[[[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide
ADDUCT=M-H
PRECURSOR_MZ=508.971
PARENT_MASS=509.9782764519908
INCHIKEY=PWPJGUXAGUPAHP-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058289
70.523933 0.0007468042795271957 
73.528587 0.0007121457715590068 
75.132614 0.0006688923606546027 
81.255981 0.000740881726262574 
83.094193 0.0010785550181966186 
85.798286 0.0008395082823636861 
85.799797 0.0008344479426876447 
87.95192 0.0007479026200298474 
92.65213 0.0008660410680967539 
93.014374 0.009814160279725806 
108.926857 0.0030091122194454856 
113.020821 0.033380979332291796 
117.129219 0.0009038668875739893 
121.875069 0.0009657745868521388 
122.424095 0.0007587131556062649 
125.094437 0.0007766658070710857 
126.751373 0.0009143682214623591 
129.21817 0.0008622865977917892 
130.992722 0.0205451898830612 
142.698105 0.0007514543421873427 
145.891113 0.0010844820958770182 
146.987488 0.053255038599629635 
153.04126 0.0008909555388318078 
156.026733 0.015154558545364967 
165.266113 0.0008039530722878507 
165.970261 0.016891189754296695 
170.092575 0.000918555591299191 
173.952332 0.0036510464071468937 
174.898483 0.0018999419625248964 
174.95993 1.0 
174.96431 0.0012030900661812837 
175.023056 0.0014969544596751183 
175.967987 0.0016056601211522754 
185.95253 0.003755432976458387 
195.973618 0.0007862756462526994 
199.955536 0.036064974564421065 
201.870728 0.0008477507875352464 
201.94693 0.29388174977761244 
203.983917 0.002993350614817726 
208.1689 0.0007844447657097941 
217.094452 0.0007030852733094349 
217.124039 0.0008253827492104542 
219.953949 0.0035788164754401598 
222.68425 0.0010435208070501058 
228.304306 0.0008944337594479752 
229.962418 0.0009230141742357699 
231.9617 0.0008268250360505646 
231.997513 0.005806832903011043 
236.237198 0.0008083132263436966 
238.747986 0.0008933587242715758 
243.965958 0.0007571797813853208 
249.969818 0.0019493343337568952 
258.000366 0.02071760390412578 
265.939362 0.011741841614764577 
267.021545 0.003828657270849884 
269.975067 0.0010510072107248157 
272.113617 0.0010106344466640465 
275.004059 0.004314285976435309 
278.990753 0.0009017809283946974 
285.946167 0.029607856466128554 
287.950714 0.0009631094080434368 
294.96109 0.008801208612833022 
301.990356 0.00538422261555762 
302.998413 0.06378471658871446 
305.952728 0.024819642277696344 
325.95816 0.5682520056841704 
331.932312 0.001804237798142714 
338.974396 0.2448714050838639 
341.911774 0.0008518078863319757 
350.953674 0.04340006027804741 
351.937958 0.0033996181144645633 
397.513672 0.0009902591459512874 
397.524963 0.0008246571239027481 
403.69101 0.0008676873837360553 
408.999451 0.004093780929006613 
432.981384 0.001522493224259687 
445.958893 0.0038378838092229303 
452.988678 0.030269850691744246 
456.893433 0.0009801719306843104 
462.733948 0.0009905868725068813 
468.958923 0.0013845668050877801 
488.965851 0.004464230542398401 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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
INCHI=InChI=1S/C16H8Cl2F6N2O3/c17-7-4-6(5-8(18)12(7)29-16(23,24)14(21)22)25-15(28)26-13(27)11-9(19)2-1-3-10(11)20/h1-5,14H,(H2,25,26,27,28)
PUBMED=n/a
SCANS=583
COMPOUND_NAME=Pesticide3_Hexaflumuron_C16H8Cl2F6N2O3_
ADDUCT=M-H
PRECURSOR_MZ=458.975
PARENT_MASS=459.9822764519908
INCHIKEY=RGNPBRKPHBKNKX-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Maxis HD qTOF
FILE_NAME=Pesticide_mix3_BA3_01_8704.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058291
96.990273 0.03927967125936669 
113.019699 0.032753202803964224 
156.021851 0.03662073966642494 
164.267685 0.013898960599468213 
166.010162 0.011481750060430264 
174.960129 0.573120618805898 
185.950363 0.019700265893159295 
186.810516 0.006889050036258158 
197.455139 0.016074450084602367 
199.953278 0.026951897510273146 
203.935562 0.023205221174764323 
213.449371 0.013415518491660623 
235.019699 0.02090887116267827 
255.956039 0.08399806623156877 
257.991821 0.02284263959390863 
261.929169 0.02574329224075417 
275.963074 0.8943678994440416 
284.986603 0.03009427121102248 
291.005737 0.027314479091128836 
293.973022 0.03287406333091612 
294.958649 0.02090887116267827 
295.274719 0.051124002900652644 
300.955811 0.17428087986463622 
301.953064 0.046893884457336235 
301.99057 0.0777133188300701 
320.962463 0.01559100797679478 
327.003296 0.021271452743533963 
337.966064 0.0146241237611796 
338.953949 0.025138989605994682 
395.951874 0.05583756345177665 
402.993042 0.12883732173072274 
414.937866 0.010756586898718879 
422.993927 0.0725163161711385 
438.967743 1.0 
439.965973 0.008943678994440415 
442.233429 0.014382402707275803 
458.971405 0.014261542180323905 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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)
PUBMED=n/a
SCANS=2284
COMPOUND_NAME=Pesticide3_Flufenoxuron_C21H11ClF6N2O3_N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide
ADDUCT=M-H
PRECURSOR_MZ=487.029
PARENT_MASS=488.0362764519908
INCHIKEY=RYLHNOVXKPXDIP-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058293
70.758507 0.005001879410153513 
71.311623 0.0055326876676523975 
76.018776 0.06579225840192902 
82.707054 0.005302467523739165 
85.694748 0.0044274083550221 
88.390137 0.005298936881762649 
91.927444 0.007137698165345744 
93.014389 0.10399395888927515 
95.013611 0.058636746116793294 
103.17849 0.005218274200610075 
104.014107 0.33530641876533046 
111.819832 0.005513315220850492 
113.02108 0.41171984301501713 
113.023102 0.0108339706304545 
119.372086 0.00580202764224277 
122.024864 0.007218163222909337 
124.020393 0.08397939089722659 
131.941055 0.005380804042024368 
137.359085 0.0065451747466261055 
147.720459 0.005623914156373688 
150.023804 0.13638191617302664 
156.027161 0.4940515237327656 
156.030457 0.006356683358793951 
156.306168 0.005694150505498003 
163.707993 0.005971030198502838 
165.774155 0.007137337289852417 
178.988159 0.29041177013435987 
185.008514 0.005756380421329489 
194.983231 0.32534340839941445 
219.599365 0.0065911656603898465 
220.038345 0.00789899683224517 
222.9785 0.020850136691475396 
238.048416 0.04507082143643079 
243.622101 0.006563995336402605 
248.033371 0.04153945106047249 
249.017593 0.034895719446683224 
256.015381 0.03176450832811673 
264.004364 0.006269758083433841 
265.824371 0.005838366701890605 
269.036743 0.061204929130896576 
278.159454 0.005982414567252976 
282.625061 0.006425900742482219 
283.002625 0.07436185232521483 
284.010132 0.13375149386710547 
289.044098 0.08487653024994397 
289.121124 0.00575223816461187 
303.503143 0.008098935861138298 
304.009064 0.006327653978750257 
304.016418 1.0 
327.017181 0.0072673235128234434 
329.01178 0.6954064705464189 
330.08728 0.007048057341331558 
356.18454 0.006290619338011928 
367.049469 0.011066107241343765 
411.040894 0.1666072643905984 
447.017273 0.14397844630939016 
467.024139 0.04609878827373809 
481.574249 0.006084896539705517 
487.030762 0.013603930638737072 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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
INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
PUBMED=n/a
SCANS=603
COMPOUND_NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide
ADDUCT=M-H
PRECURSOR_MZ=491.005
PARENT_MASS=492.0122764519908
INCHIKEY=NJPPVKZQTLUDBO-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Maxis HD qTOF
FILE_NAME=Pesticide_mix3_BA3_01_8704.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058295
113.025673 0.02896 
113.732895 0.0216 
140.996765 0.0616 
156.023544 0.03184 
162.978363 0.08464 
165.99028 0.05664 
167.983658 0.14208 
195.949631 0.02912 
224.040848 0.02352 
245.604507 0.01424 
254.256958 0.03936 
305.015839 0.67216 
305.11969 0.04 
306.377228 0.02816 
306.84256 0.02256 
307.428467 0.04016 
307.992249 0.48448 
308.384766 0.02224 
308.555634 0.01472 
309.200439 0.02256 
319.005646 0.02112 
332.990784 0.15936 
358.964722 0.032 
361.99762 0.01968 
378.968262 0.02496 
427.995544 0.01968 
431.038269 0.02512 
435.011902 0.04128 
448.007202 0.03664 
450.995361 0.01904 
470.792145 0.03888 
471.001068 1.0 
491.008026 0.05184 
499.450134 0.05296 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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
INCHI=InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
PUBMED=n/a
SCANS=613
COMPOUND_NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide
ADDUCT=M+Cl
PRECURSOR_MZ=526.981
PARENT_MASS=527.9882764519907
INCHIKEY=NJPPVKZQTLUDBO-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Maxis HD qTOF
FILE_NAME=Pesticide_mix3_BA3_01_8704.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058297
84.990929 0.03145592440631605 
113.018829 0.06403083426582121 
141.008362 0.02648265572547557 
156.024124 0.15852293920179036 
162.978348 0.051100335695635955 
167.990494 0.027477309461643666 
197.476715 0.013427825438269302 
201.999298 0.020763396742509013 
226.484467 0.01330349372124829 
231.191574 0.020266069874424964 
259.168518 0.021509387044635085 
305.013245 0.360686311077956 
307.007812 0.020390401591445978 
307.992523 0.15056570931244562 
332.985657 0.09163247544448588 
334.996643 0.023996021385055327 
343.003113 0.017406440382941687 
351.985352 0.027352977744622652 
353.983521 0.018525425836130798 
406.992065 0.031828919557379085 
427.994904 0.0535869700360562 
450.992828 0.013427825438269302 
455.029694 0.01927141613825687 
458.978271 0.01392515230635335 
471.000824 1.0 
491.005646 0.2195698122591073 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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)
PUBMED=n/a
SCANS=2341
COMPOUND_NAME=Pesticide3_Chlorfluazuron_C20H9Cl3F5N3O3_Benzamide, N-[[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro-
ADDUCT=M-H
PRECURSOR_MZ=537.956
PARENT_MASS=538.9632764519907
INCHIKEY=UISUNVFOGSJSKD-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix3_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058298
75.810188 0.0022512109170478235 
78.770966 0.0023886388106191736 
88.226799 0.002633371185440912 
93.014473 0.03315943706870331 
102.751106 0.0026324330705493207 
104.686234 0.002718085305413616 
110.041191 0.010958441768246771 
113.020851 0.19082958027259314 
113.02253 0.002487167273556384 
120.560463 0.002869102683255776 
136.020569 0.020222965416692582 
155.240372 0.002711514104166237 
156.026779 0.09070864189774099 
158.211777 0.0027400902239612538 
172.330139 0.0025454687750717255 
173.952362 0.030891274325824034 
174.959961 1.0 
179.983841 0.030419716042762796 
180.05658 0.002811250548433094 
186.881439 0.0027486682812186496 
187.267944 0.0030755472664218703 
194.287292 0.0026314610239620098 
194.626816 0.0028132099367948354 
195.978882 0.15342353356088284 
199.955582 0.06691190919166755 
199.95961 0.002844551000114588 
201.057053 0.003026779342892045 
211.109894 0.0030483078199614612 
219.540726 0.002788965566655988 
225.886993 0.002699022720716022 
236.346619 0.0028406784618075346 
260.37915 0.003626334790150699 
261.921295 0.002691188334323338 
262.527496 0.002786938317063144 
271.291656 0.002600357830326579 
282.989349 0.006656624680933953 
284.987823 0.016704697414445475 
293.977234 0.01974655059415123 
294.96109 0.01724675638894962 
318.966492 0.048195248707825836 
338.974304 0.03380131318326851 
354.942871 0.6318163475773664 
364.468842 0.0028489430527022354 
366.029388 0.0033446959518972125 
379.937714 0.11509694693050744 
395.536469 0.0027609131810001587 
401.272736 0.003304719166160263 
402.007721 0.07556673182447585 
402.991852 0.002787631706080368 
445.99704 0.08749018959388992 
473.959595 0.005265401302701313 
474.944519 0.02722778131518986 
481.972229 0.02223295239688058 
488.010956 0.00265914860716312 
494.950806 0.005775316822176437 
517.95166 0.3344819876038053 
517.971008 0.006630302603647351 
537.478149 0.0028981932196557917 
545.672913 0.0029839013618855495 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F
INCHI=InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
PUBMED=n/a
SCANS=623
COMPOUND_NAME=Pesticide3_Lufenuron_C17H8Cl2F8N2O3_N-[[[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide
ADDUCT=M-H
PRECURSOR_MZ=508.971
PARENT_MASS=509.9782764519908
INCHIKEY=PWPJGUXAGUPAHP-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Maxis HD qTOF
FILE_NAME=Pesticide_mix3_BA3_01_8704.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058300
75.7108 0.009937084729817134 
85.95816 0.009878285411889223 
146.986938 0.11054271770447463 
154.004288 0.011583465631798672 
155.035156 0.005350737931439995 
156.026962 0.01811018992179691 
158.564255 0.007996707238196036 
162.821457 0.01358264244134768 
163.096039 0.011759863585582408 
163.562347 0.012641853354501088 
164.277771 0.006467924972070324 
167.930573 0.01822778855765273 
173.947968 0.009701887458105485 
174.957779 0.47656847180572703 
175.967987 0.010172282001528782 
177.929245 0.006879520197565709 
189.908875 0.005527135885223731 
199.956284 0.01593461515846416 
201.946716 0.43364496971835126 
249.563171 0.028811665784676897 
258.000244 0.008467101781619333 
284.990997 0.034515199623684364 
285.951508 0.029105662374316457 
301.993896 0.022108543540894924 
302.995087 0.025048509437290527 
305.947937 0.038572352560710295 
325.957764 1.0 
338.922546 0.012171458811077791 
338.976074 0.370964896807197 
350.717041 0.015229023343329217 
350.947723 0.025342506026930087 
351.939697 0.006703122243781972 
361.991241 0.009995884047745046 
365.006439 0.007761509966484389 
371.390594 0.009055094960898454 
412.992859 0.0075263126947727405 
432.984009 0.008349503145763508 
445.962463 0.027106485564767448 
452.988281 0.11565825836420297 
468.964661 0.016816604927382843 
488.973419 0.025283706709002176 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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)
PUBMED=n/a
SCANS=42
COMPOUND_NAME=Pesticide1_Acephate_C4H10NO3PS_O,S-Dimethyl acetylphosphoramidothioate
ADDUCT=M-H
PRECURSOR_MZ=182.005
PARENT_MASS=183.01227645199074
INCHIKEY=YASYVMFAVPKPKE-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix1_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058303
75.096458 0.0019078522269360045 
78.958755 0.55146661516221 
81.704353 0.0020351678951327583 
87.040894 0.0019884420390788174 
87.876038 0.002011823148423266 
88.577194 0.0020993781676351096 
91.18782 0.0022733487661952723 
92.919777 0.010244144997166416 
92.993736 0.004141567455673617 
93.920334 0.008959562461029164 
93.997002 0.004883591835220215 
94.916969 0.027962691723181325 
94.918274 0.0027890829026913973 
94.99025 0.09817543652757707 
100.973427 0.0020208841883123 
101.975006 0.05452122850744776 
103.12278 0.0027602576111801186 
103.990677 0.452037571442113 
103.992668 0.005265793313321902 
104.308235 0.0020632202209180813 
123.348885 0.0021400322335742724 
130.799835 0.0021223970698858886 
133.986374 0.002313621942809437 
134.001511 0.031478756636746145 
136.017151 0.3079742194576622 
136.910019 0.0038170358179491232 
136.983749 0.0033859891636796873 
137.910385 0.0024659117840852597 
137.913452 0.002686404274001035 
137.987183 0.019955145038619355 
138.019897 0.003356414532878994 
138.056046 0.0027621825952729153 
138.871277 0.0025053601874948364 
138.906982 0.005005235294134699 
139.994141 0.004421040185871504 
140.978134 1.0 
146.868744 0.00812606089755761 
149.140945 0.0022327665999457924 
149.581161 0.0022973317235291816 
151.243408 0.0021975511875687564 
151.81311 0.0023266340148911714 
151.957809 0.0035261954509021812 
155.882568 0.0027567728091903777 
159.451523 0.0021158538085251015 
175.893219 0.002736169768051958 
181.837662 0.003518812834178094 
181.977295 0.010044367372767737 
182.004684 0.27998973459624693 
182.009323 0.004864365722766795 
184.108841 0.002643398890626563 
188.843765 0.002572527586351837 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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)
PUBMED=n/a
SCANS=643
COMPOUND_NAME=Pesticide3_Flufenoxuron_C21H11ClF6N2O3_N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide
ADDUCT=M-H
PRECURSOR_MZ=487.029
PARENT_MASS=488.0362764519908
INCHIKEY=RYLHNOVXKPXDIP-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Maxis HD qTOF
FILE_NAME=Pesticide_mix3_BA3_01_8704.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058305
104.012474 0.09270516717325228 
113.020218 0.1829407294832827 
122.027946 0.03666413373860183 
150.020645 0.03533434650455927 
156.023529 0.12898936170212766 
178.992264 0.12291033434650456 
189.026642 0.031724924012158054 
194.983429 0.21067629179331307 
222.97522 0.031724924012158054 
248.032288 0.07275835866261399 
263.9953 0.02944528875379939 
266.056305 0.030965045592705166 
269.041962 0.022796352583586626 
284.010803 0.20820668693009117 
289.042725 0.07636778115501519 
304.018463 1.0 
321.00238 0.017857142857142856 
329.014923 0.33358662613981765 
329.995117 0.03685410334346505 
347.404602 0.03932370820668693 
348.007568 0.03020516717325228 
363.034241 0.02811550151975684 
411.038239 0.30927051671732525 
423.63916 0.01918693009118541 
427.001343 0.019566869300911855 
444.028992 0.05053191489361702 
447.014984 0.20687689969604864 
447.581421 0.02108662613981763 
467.012268 0.08377659574468085 
487.021729 0.029825227963525835 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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)
PUBMED=n/a
SCANS=38
COMPOUND_NAME=Pesticide4_Dinotefuran_C7H14N4O3_Guanidine, N-methyl-N''-nitro-N'-[(tetrahydro-3-furanyl)methyl]-
ADDUCT=M-H
PRECURSOR_MZ=201.1
PARENT_MASS=202.10727645199074
INCHIKEY=YKBZOVFACRVRJN-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058306
71.027733 0.0028387259791524937 
71.537651 0.0023646949998915225 
73.040215 0.049294750595659284 
78.542358 0.002430876136856926 
79.402397 0.002352936128029977 
80.05011 0.01541676912635266 
80.236748 0.0027036529634660053 
82.029366 0.01753086059621427 
82.065849 0.0040909057507126185 
82.205826 0.0023699762768822617 
84.609589 0.0024465533523692724 
86.132095 0.0024265417348698364 
88.951668 0.0025075170735583824 
89.339272 0.0023168473221099593 
90.426201 0.003175505217961176 
92.617485 0.0029377632466161263 
94.010681 0.002342288345741071 
96.374969 0.0026383142668072964 
98.06105 0.012072757130011031 
98.136162 0.002410642205490913 
100.053505 0.00237135745635371 
100.076767 0.015422826821609273 
107.061668 0.0023855389742509616 
109.077179 0.07558494058034763 
110.061188 0.014033086086725485 
111.092697 0.00581290598082053 
115.974823 0.0026439062070564338 
117.042122 0.0059028691894909766 
121.077255 0.0038443266794819892 
124.0644 0.0027738067019789712 
126.325096 0.002837580558143211 
127.087761 0.005550535176056829 
127.980865 0.002530833630443375 
129.149963 0.0024827821248683286 
132.287125 0.002614106773512785 
138.188187 0.0025857278924776533 
139.087799 0.05303233704515505 
144.948044 0.0026545782374582123 
155.09462 0.002809840529685795 
157.098145 0.020382644519476724 
171.089096 0.003966577989772613 
187.020874 0.003331245989352469 
200.998276 0.006203502483340071 
201.021927 0.0033474926742528112 
201.09967 1.0 
211.037918 0.0030990861149972895 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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)
PUBMED=n/a
SCANS=659
COMPOUND_NAME=Pesticide3_Chlorfluazuron_C20H9Cl3F5N3O3_Benzamide, N-[[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro-
ADDUCT=M-H
PRECURSOR_MZ=537.956
PARENT_MASS=538.9632764519907
INCHIKEY=UISUNVFOGSJSKD-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Maxis HD qTOF
FILE_NAME=Pesticide_mix3_BA3_01_8704.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058309
78.603043 0.015202702702702704 
113.018112 0.03657094594594595 
146.984344 0.022128378378378378 
156.024292 0.03758445945945946 
173.953201 0.006756756756756757 
174.502548 0.008699324324324324 
174.957642 0.3359797297297297 
176.035294 0.019341216216216216 
192.028091 0.01241554054054054 
195.980057 0.0941722972972973 
196.712128 0.011655405405405406 
197.98909 0.01570945945945946 
212.219528 0.006756756756756757 
227.757782 0.006672297297297298 
237.006027 0.01714527027027027 
273.989471 0.0125 
284.985565 0.022381756756756757 
293.974915 0.011317567567567568 
314.985352 0.013682432432432433 
318.96402 0.0335304054054054 
338.974335 0.010641891891891892 
352.974274 0.008023648648648648 
354.540771 0.008783783783783784 
354.941895 1.0 
355.957428 0.015540540540540541 
379.358368 0.016300675675675676 
379.93515 0.0826858108108108 
380.032013 0.007432432432432433 
380.927582 0.010135135135135136 
397.059601 0.020945945945945947 
402.005219 0.08091216216216217 
412.998138 0.010388513513513513 
418.065765 0.019341216216216216 
445.99231 0.14940878378378378 
473.960419 0.020945945945945947 
474.937286 0.024324324324324326 
475.402283 0.008361486486486486 
481.966919 0.06368243243243243 
494.958984 0.0441722972972973 
517.002258 0.012162162162162163 
517.205933 0.011739864864864865 
517.952942 0.5709459459459459 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
SMILES=C1=CN=CC(=C1C(F)(F)F)C(=O)NCC#N
INCHI=InChI=1S/C9H6F3N3O/c10-9(11,12)7-1-3-14-5-6(7)8(16)15-4-2-13/h1,3,5H,4H2,(H,15,16)
PUBMED=n/a
SCANS=732
COMPOUND_NAME=Pesticide4_Flonicamid_C9H6F3N3O_N-(Cyanomethyl)-4-(trifluoromethyl)nicotinamide
ADDUCT=M-H
PRECURSOR_MZ=228.039
PARENT_MASS=229.04627645199074
INCHIKEY=RLQJEEJISHYWON-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058310
71.488609 0.00341378870000913 
75.193062 0.003261070599914508 
75.756073 0.0031358347521549127 
81.009056 1.0 
82.399002 0.003481916970563875 
95.646156 0.0032279068480636887 
108.28009 0.003091876916755405 
112.773926 0.003472111555562337 
125.065948 0.0037506162512382646 
129.004944 0.003378158375654564 
140.082657 0.0034542887441097524 
144.127625 0.0036165553708397227 
144.952179 0.003460300118235358 
146.022461 0.2119202961016111 
151.297333 0.0033348258683069763 
153.8685 0.003362035296979136 
188.02681 0.05282007158416206 
204.467758 0.0033706267077772034 
208.03299 0.005625943181264652 
222.037994 0.0038625047508323023 
228.039719 0.7059460285085023 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
SMILES=CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C
INCHI=InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
PUBMED=n/a
SCANS=443
COMPOUND_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
ADDUCT=M-H
PRECURSOR_MZ=384.975
PARENT_MASS=385.9822764519908
INCHIKEY=OORLZFUTLGXMEF-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix5_BA5_01_8706.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058312
150.961197 0.017925856405443454 
174.005707 0.01708118254340685 
198.948196 0.06776161426560301 
199.949173 0.018019709056780853 
201.951874 0.019333646175504458 
206.544968 0.008916001877053027 
225.957642 0.027592679493195684 
231.004288 0.02280619427498827 
239.97377 0.03819802909432191 
244.964264 0.01717503519474425 
251.97789 0.017268887846081653 
256.003418 0.01004223369310183 
278.9776 0.04683247301736274 
305.985931 0.051525105584232754 
306.997101 0.21820741435945565 
308.996948 0.02045987799155326 
334.975586 0.04110746128578132 
364.968811 0.014359455654622244 
384.975494 1.0 
385.966583 0.008822149225715626 
386.970795 0.008446738620366025 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
SMILES=CCN(C)C(=C[N+](=O)[O-])NCC1=CN=C(C=C1)Cl
INCHI=InChI=1S/C11H15ClN4O2/c1-3-15(2)11(8-16(17)18)14-7-9-4-5-10(12)13-6-9/h4-6,8,14H,3,7H2,1-2H3
PUBMED=n/a
SCANS=40
COMPOUND_NAME=Pesticide4_Nitenpyram_C11H15ClN4O2_N'-[(6-Chloro-3-pyridinyl)methyl]-N-ethyl-N-methyl-2-nitro-1,1-ethenediamine
ADDUCT=M-H
PRECURSOR_MZ=269.081
PARENT_MASS=270.0882764519908
INCHIKEY=TXAJNJOHZOGTLT-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058313
75.465309 0.021607952381676055 
75.709343 0.021345107258039155 
76.208084 0.022878637221136804 
76.466202 0.02086089755366551 
78.460228 0.019910803851618145 
78.580009 0.02216731282970593 
79.516785 0.020599637664840437 
80.34919 0.020857087975953936 
83.024925 0.03615955921615922 
85.040688 0.12198815475570336 
86.447441 0.0221873184076164 
89.518562 0.022472615483005973 
97.050903 0.022961561578587142 
101.035774 0.5150550632935559 
101.037292 0.02857413672616709 
102.389999 0.023053956772893944 
104.984825 0.03332171087792451 
110.036308 0.19792275721361094 
111.99633 0.3444391272945074 
116.996201 0.047949854816825746 
119.025543 0.02451303495403063 
121.547775 0.02522924440581686 
123.514496 0.02404405773964506 
125.059982 0.03314150821137059 
127.657387 0.024924787469436435 
129.95517 0.021597272830956287 
132.979691 0.09074884975275452 
144.991089 0.028266590432556898 
151.007172 0.26228552469185673 
157.225433 0.022510203406059623 
158.731689 0.023394385490024455 
163.346512 0.024045428646661034 
164.997467 0.043829244149202425 
165.994568 0.039469883484190574 
167.002274 0.033719690625898704 
169.05426 0.035914839027066325 
172.886627 0.02813165275252854 
172.977219 0.027692460885469367 
174.165863 0.02453188588246201 
177.022827 0.042331921537619714 
177.541153 0.02676037239493377 
178.018372 0.0432603336974808 
179.002472 0.04829426882882533 
183.033783 0.05758532980785165 
184.646851 0.02423405176987869 
185.003769 0.04322282880074452 
191.026123 0.1673633751440981 
192.033768 0.25013764666869065 
193.041306 0.17106094359944107 
198.994263 0.0278696939020082 
203.014206 0.08387027014697854 
205.041641 0.09366760469855398 
206.01355 0.04563874709023999 
206.049774 0.5972610306530995 
207.021103 0.21551897781175983 
210.044739 0.025213073508069044 
220.06546 0.1293019100578128 
221.024536 0.20999869937842341 
222.080856 0.6233573304855218 
236.239853 0.03534052218437505 
244.162247 0.024247409405723428 
249.073547 0.0237856535828435 
251.070969 0.15645870399810105 
262.439789 0.02406376210396022 
269.081879 1.0 
279.285004 0.02611471438629784 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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+
PUBMED=n/a
SCANS=884
COMPOUND_NAME=Pesticide4_Pymetrozine_C10H11N5O_(E)-4,5-Dihydro-6-methyl-4-[(3-pyridinylmethylene)amino]-1,2,4-triazin-3(2H)-one
ADDUCT=M+K-2H
PRECURSOR_MZ=254.045
PARENT_MASS=255.05227645199074
INCHIKEY=QHMTXANCGGJZRX-WUXMJOGZSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058317
70.003845 0.001554592857219512 
74.725365 0.0015930852687991964 
77.65255 0.0017015202305201305 
85.287811 0.0016806147460774528 
85.999191 0.15639561283653006 
86.000511 0.0035392719334337384 
86.484047 0.0015551879200425879 
92.885658 0.0017725388678800932 
93.432137 0.0018255368565295346 
95.712517 0.001355154102494502 
96.275879 0.0016635478853350007 
96.709457 0.0017735180432293179 
98.925407 0.001645243205452238 
100.503563 0.0014223453763304928 
101.941376 0.0015876236737408038 
107.684593 0.0015231755981205603 
109.037773 0.001423448098560411 
109.100983 0.0014700885803551238 
110.905235 0.0015201458797736347 
111.995857 0.006280495409160531 
117.045731 0.002605252373642752 
120.074455 0.001863409977318771 
124.074234 0.0015466538154470424 
124.787483 0.00149820949374398 
126.011551 0.009110533963016315 
128.034103 0.004110223196801923 
145.574936 0.0017250809363565914 
153.022446 0.4746068591888219 
164.909042 0.001589269152849154 
175.273209 0.001736801198244693 
179.997025 0.0034191925695123996 
195.328613 0.001863595540234543 
196.101913 0.0016103489463325123 
201.050308 0.0017359452862238782 
207.044556 0.025380778470347667 
210.044022 0.04360064954109327 
230.065887 0.0016162910931994024 
233.988083 0.003924431989935469 
236.035049 0.0017584931685067536 
242.080521 0.0015562186262935475 
254.045197 1.0 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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
PUBMED=n/a
SCANS=575
COMPOUND_NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile
ADDUCT=M-H
PRECURSOR_MZ=434.931
PARENT_MASS=435.93827645199076
INCHIKEY=ZOCSXAVNDGMNBV-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix5_BA5_01_8706.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058319
93.45182 0.007099810121357219 
96.816017 0.005613803351770825 
131.315475 0.014364732106001817 
149.970917 0.006439362668207711 
162.584579 0.01056715925039214 
170.006256 0.045653430198959795 
179.135818 0.009741599933955255 
182.00441 0.02179476595393379 
183.018814 0.07628168083876827 
217.988495 0.07363989102617023 
235.938675 0.015272847354082391 
242.983215 0.007182366053000908 
243.990479 0.014364732106001817 
244.920349 0.011557830430116404 
245.98819 0.019813423594485263 
249.221024 0.019895979526128954 
249.960327 0.19648311731197887 
252.995941 0.005201023693552382 
253.987289 0.032031701477751175 
267.992706 0.016098406670519278 
277.957001 0.15669115825972096 
278.014679 0.015850738875588213 
278.989136 0.006934698258069842 
281.996643 0.029637579460084208 
287.961212 0.032527037067613306 
288.110107 0.007760257574506728 
317.275757 0.012465945678196979 
317.969757 0.35878807892347064 
318.74527 0.003137125402460167 
319.963287 0.016841410055312474 
321.125732 0.017997193098324114 
329.574677 0.007182366053000908 
329.817413 0.013043837199702799 
329.95993 1.0 
332.210022 0.020886650705853216 
332.961914 0.023198216791876496 
333.2742 0.01180549822504747 
333.346558 0.0036324609923222982 
348.93222 0.02996780318665896 
350.988983 0.021051762569140594 
364.93689 0.007430033847931974 
365.931549 0.07785024353999835 
398.961151 0.0289771320069347 
434.940216 0.01890530834640469 
462.452972 0.002476677949310658 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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
PUBMED=n/a
SCANS=567
COMPOUND_NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile
ADDUCT=M+Cl
PRECURSOR_MZ=470.908
PARENT_MASS=471.9152764519908
INCHIKEY=ZOCSXAVNDGMNBV-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix5_BA5_01_8706.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058321
150.556747 0.05174537987679671 
170.0056 0.03223819301848049 
242.987808 0.08726899383983573 
249.960526 0.02751540041067762 
268.143707 0.03839835728952772 
277.956909 0.07063655030800821 
280.971954 0.024640657084188913 
282.001862 0.06262833675564682 
287.969849 0.029774127310061602 
317.971588 0.1973305954825462 
329.960052 1.0 
332.970032 0.06119096509240246 
347.989929 0.032032854209445585 
364.930634 0.038193018480492814 
365.938751 0.12320328542094455 
390.977448 0.02648870636550308 
398.951355 0.14496919917864476 
434.932098 0.12505133470225874 
975.845459 0.02484599589322382 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=positive
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
PUBMED=n/a
SCANS=572
COMPOUND_NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile
ADDUCT=M-H
PRECURSOR_MZ=681.016
PARENT_MASS=682.0232764519907
INCHIKEY=YXKMMRDKEKCERS-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix5_BA5_01_8706.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058328
72.276527 0.001222783464894591 
80.04277 0.0007746429280222277 
83.558357 0.000646602774630124 
87.360497 0.0002688843221234179 
93.553505 0.0004161304985243372 
94.032616 0.0007298288743349914 
101.142952 0.001331617595277879 
107.393723 0.0007106228513261758 
108.358002 0.0011459593728593287 
110.24353 0.0005377686442468358 
118.108566 0.0010051152041280146 
123.142632 0.00046734655988117874 
126.90435 0.012247040671954725 
127.119835 0.00035851242949789055 
127.65377 0.000544170651916441 
131.913498 0.004295747146305082 
133.420013 0.0005825826979340721 
133.56546 0.000992311188788804 
133.946671 0.0008770750507359108 
136.97052 0.0015684918790532711 
137.026413 0.0013572256259563 
137.134155 0.0007554369050134123 
137.630234 0.0008770750507359108 
139.939148 0.000512160613568415 
141.273163 0.0008898790660751212 
148.700806 0.002131868553978528 
149.90625 0.0010819392961632767 
149.969391 0.0005889847056036773 
150.093491 0.0008258589893790693 
152.0233 0.0010819392961632767 
161.006393 0.0014020396796435362 
167.012115 0.0012163814572249858 
170.984268 0.0012996075569298533 
172.428391 0.00037771845250670613 
174.017944 0.0022214966613530005 
179.831253 0.0010627332731544612 
194.020645 0.02549279454036786 
205.031494 0.00373877247904943 
207.540955 0.0010307232348064352 
214.028442 0.08155517570310049 
227.93306 0.0006273967516213085 
232.039215 0.006632479945710975 
234.03511 0.03536469036689906 
234.126068 0.0005633766749252566 
234.244263 0.00046094455221157353 
251.367798 0.0009731051657799886 
251.812149 0.0006850148206477551 
252.045013 0.0016005019174012971 
253.620056 0.0012035774418857753 
253.65416 0.0006658087976389395 
253.677979 0.001632511955749323 
253.964325 0.001498069794687614 
254.041763 1.0 
254.11232 0.0009603011504407782 
254.251266 0.0002560803067842075 
254.516266 0.0010371252424760404 
254.561096 0.001049929257815251 
254.774002 0.0008066529663702537 
255.043594 0.0032842299345074615 
256.546906 0.0006658087976389395 
256.808594 0.001427647710321957 
256.863953 0.0002752863297930231 
256.903259 0.0010115172117976198 
258.024353 0.0023751448454235246 
258.242188 0.0016837280171061646 
265.975677 0.0007746429280222277 
271.428009 0.0005377686442468358 
271.797607 0.0006081907286124929 
271.921722 0.1563370272917587 
274.048279 0.05695866223647736 
274.60144 0.0006273967516213085 
275.047791 0.0009090850890839367 
277.964172 0.0008386630047182796 
278.046539 0.0011843714188769598 
375.958252 0.0011331553575201184 
387.940704 0.0013572256259563 
388.98764 0.0007938489510310433 
405.964142 0.0013764316489651154 
406.969574 0.0008002509587006486 
497.024933 0.0011075473268416975 
556.109131 0.00035851242949789055 
556.988708 0.0008642710353967004 
681.017212 0.0011523613805289339 
814.765747 0.0012291854725641962 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
SMILES=CCNC(=O)NC(=O)C(=NOC)C#N
INCHI=InChI=1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
PUBMED=n/a
SCANS=1125
COMPOUND_NAME=Pesticide4_Cymoxanil_C7H10N4O3_(2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide
ADDUCT=M-H
PRECURSOR_MZ=235.109
PARENT_MASS=236.11627645199076
INCHIKEY=XERJKGMBORTKEO-VZUCSPMQSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058330
72.044838 0.06879699217566593 
76.033432 0.0044742266220053435 
78.220329 0.004080321856924288 
78.539062 0.005263375632950782 
88.795517 0.004845534937400894 
89.476204 0.004960533900936854 
91.926003 0.004729783776912546 
92.050064 0.004092284393874334 
92.790001 0.00398930302514757 
97.448891 0.004595375515163258 
98.061066 0.01097456098902346 
99.112335 0.004953289533049889 
101.068611 0.004737729161087475 
108.082916 0.004647527926131606 
109.065331 0.004381010390646294 
109.823921 0.004914494714351027 
116.071747 1.0 
116.07412 0.006272147922072569 
117.846771 0.005368780578716576 
123.001793 0.005987867648908742 
128.995926 0.005549877345998271 
129.484299 0.004846537352111311 
133.886871 0.004505381586249882 
136.515533 0.0048299145456806155 
136.55336 0.004620965248114456 
137.799179 0.0048075202352680065 
142.051178 0.010783558467774889 
142.418442 0.0047543674762970806 
166.217941 0.004611626100312488 
166.993073 0.02401595182304979 
175.452194 0.004631414857519777 
194.987793 0.03986506347205726 
199.135468 0.005579502067667345 
214.99379 0.029231068898356447 
238.119476 0.005402174045889622 
259.231232 0.005316431716156948 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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
PUBMED=n/a
SCANS=556
COMPOUND_NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile
ADDUCT=M+Cl
PRECURSOR_MZ=716.992
PARENT_MASS=717.9992764519907
INCHIKEY=YXKMMRDKEKCERS-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix5_BA5_01_8706.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058333
94.321381 0.00258277740375788 
111.289886 0.0026684619621763876 
115.528114 0.0020074667972336127 
126.900307 0.005753106065242671 
127.016914 0.001273027725074974 
129.052887 0.0026684619621763876 
129.273758 0.0015912846563437175 
130.892227 0.0020686700532468326 
146.982147 0.002497092845339372 
147.821121 0.0015056000979252096 
147.851837 0.001273027725074974 
148.025131 0.0023502050309076442 
167.34848 0.003672195360793194 
174.014481 0.004724891364220577 
192.044006 0.00132199032988555 
194.020844 0.03585286737254422 
195.037521 0.001958504192423037 
214.028519 0.11841605973437787 
215.031219 0.0028887936838239794 
225.00386 0.002337964379705 
232.038223 0.0028153497766081155 
234.037216 0.03471448681069833 
252.044998 0.0035253075463614666 
252.974945 0.0035253075463614666 
253.155136 0.0013954342371014139 
253.712311 0.0016035253075463614 
253.817444 0.0030601628006609954 
254.041397 1.0 
255.047821 0.007711610257665708 
256.572754 0.0016157659587490054 
258.026428 0.0034885855927535344 
271.921448 0.17941122467715281 
272.04657 0.001273027725074974 
272.924072 0.003684436011995838 
274.048615 0.11268743497154049 
277.144897 0.0016647285635595815 
278.855316 0.001921782238815105 
281.037048 0.0017871350755860212 
291.930054 0.0017014505171675132 
305.886719 0.002558296101352592 
344.998871 0.001836097680396597 
358.134338 0.0022033172164759164 
378.093933 0.0018238570291939532 
390.05777 0.0013954342371014139 
395.035431 0.001885060285207173 
403.003143 0.0016402472611542933 
405.971222 0.00787073872330008 
406.955566 0.0023502050309076442 
431.983917 0.001836097680396597 
438.960297 0.0018605789828018851 
448.000854 0.0017871350755860212 
450.878326 0.00252157414774466 
451.852814 0.0030601628006609954 
476.910492 0.0013709529346961258 
492.032196 0.001273027725074974 
493.051086 0.003329457127119163 
493.825348 0.0017014505171675132 
505.787994 0.003231531917498011 
544.904236 0.002117632658057409 
571.031799 0.0015545627027357856 
611.040527 0.002105392006854765 
680.561462 0.001211824469061754 
681.014893 0.023342921843442072 
681.217041 0.0011751025154538221 
682.012634 0.0013709529346961258 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
SMILES=CC1=C(C(=CC(=C1)Cl)C(=O)NC)NC(=O)C2=CC(=NN2C3=C(C=CC=N3)Cl)Br
INCHI=InChI=1S/C18H14BrCl2N5O2/c1-9-6-10(20)7-11(17(27)22-2)15(9)24-18(28)13-8-14(19)25-26(13)16-12(21)4-3-5-23-16/h3-8H,1-2H3,(H,22,27)(H,24,28)
PUBMED=n/a
SCANS=1564
COMPOUND_NAME=Pesticide4_Chlorantraniliprole_C18H14BrCl2N5O2_3-Bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide
ADDUCT=M-H
PRECURSOR_MZ=479.964
PARENT_MASS=480.9712764519908
INCHIKEY=PSOVNZZNOMJUBI-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058334
70.171921 0.0009237382179772427 
70.367195 0.0008992042789023251 
70.843979 0.0007753379327986082 
71.776566 0.0008891058179134913 
72.251167 0.0009018894989800708 
73.754585 0.0009364853483238568 
78.899437 0.001324867414986552 
78.918396 0.6145059223974703 
78.937012 0.0016494554947080093 
80.831085 0.0012887608872661162 
85.605087 0.0008286647253214022 
87.608498 0.0009491594578697644 
90.827179 0.0008781565265182833 
91.537224 0.0009912164752545402 
91.694847 0.0008308627651768432 
94.503052 0.0009944982048271003 
95.038841 0.0009839612171598617 
96.783012 0.001009890292813748 
96.818245 0.0008806265578510837 
100.258865 0.0020909118077058544 
101.603439 0.0008471491735594889 
107.34462 0.0008897372643523155 
119.476387 0.0009720299809365899 
127.990814 0.005941840787270174 
127.993217 0.0009290633934191948 
143.30072 0.0009343261184086212 
144.940994 0.5307150757591468 
148.051834 0.0019206465854617557 
157.930893 0.0012332626003952148 
158.319427 0.001053882637705728 
165.940292 0.0011781258664275691 
166.00676 0.018748569345643264 
188.931305 0.0017774510925995253 
201.884369 0.0017683789541208255 
201.962631 1.0 
202.038193 0.0017885369848580854 
202.859238 0.0010977125619800433 
215.03862 0.0010802570176987399 
222.12822 0.001001801793578292 
223.02832 0.08974034417581135 
223.033005 0.0013397387576651672 
232.027954 0.0016351457245801988 
236.3992 0.0011290337822993763 
251.669174 0.0009628345543373286 
272.059418 0.0014401020852923391 
293.02359 0.0014000072634789992 
296.358307 0.000973031048166982 
298.909241 0.0009850927533676585 
300.671875 0.0011462562253522616 
305.109375 0.0010327688037906385 
308.037323 0.006471119611351987 
312.210968 0.0010040922991936656 
337.933838 0.0017821731424948802 
350.757385 0.0010189046605588513 
350.9664 0.03490846260310522 
386.965302 0.0016656268454588094 
446.247223 0.0010613512285212344 
483.708984 0.001085040146518827 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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)
PUBMED=n/a
SCANS=1732
COMPOUND_NAME=Pesticide4_Halofenozide_C18H19ClN2O2_N'-Benzoyl-4-chloro-N'-(2-methyl-2-propanyl)benzohydrazide
ADDUCT=M-H
PRECURSOR_MZ=329.107
PARENT_MASS=330.1142764519908
INCHIKEY=CNKHSLKYRMDDNQ-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058339
71.217468 0.00032389591497314455 
77.039093 0.0019246609319663107 
77.574699 0.00028932003208933876 
78.743614 0.00032301140625876583 
80.986748 0.0003127263473326818 
82.516167 0.0003042104542336173 
84.808685 0.0003349992401730902 
100.542259 0.0002932226674820112 
105.248543 0.00031050508872243715 
109.415108 0.0002915404003442001 
109.797424 0.0002818080443634523 
110.387177 0.00030993066110954735 
111.000534 0.002364483551482527 
117.007881 0.00035438387950711476 
117.046005 0.0003593505192632371 
120.045425 0.0007128208941470911 
120.99324 0.002803868234864213 
120.995453 0.0007533590715336454 
121.029549 1.0 
121.064598 0.0031301530920447894 
135.079132 0.00034971651787383065 
135.364288 0.00040129338065950337 
151.006912 0.00045921426297925605 
154.006592 0.00042055604130601654 
154.990662 0.025570812866904293 
161.035706 0.00296671209761597 
176.108078 0.002631512290053536 
181.512009 0.0003315857363475878 
193.186783 0.00034027800884998244 
193.628799 0.000314773363396315 
194.996918 0.0020212900145748186 
201.789154 0.0003364331575159875 
205.934998 0.00031342717573338614 
234.458969 0.0003398788031727263 
241.647858 0.0003430613488118019 
271.027985 0.0006066466676164298 
272.035919 0.014696005567350899 
273.044281 0.00990565522740856 
308.260193 0.0003744732648055302 
329.106781 0.14559578999934902 
336.834595 0.00036389705966910865 
340.572449 0.0003340891189002859 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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)
PUBMED=n/a
SCANS=1728
COMPOUND_NAME=Pesticide4_Halofenozide_C18H19ClN2O2_N'-Benzoyl-4-chloro-N'-(2-methyl-2-propanyl)benzohydrazide
ADDUCT=M+Cl
PRECURSOR_MZ=365.083
PARENT_MASS=366.0902764519908
INCHIKEY=CNKHSLKYRMDDNQ-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058344
73.000252 0.000901741017449226 
77.143761 0.0009200541712431797 
78.183258 0.0009613865787011193 
80.019379 0.000795563873106232 
80.670891 0.0009051842488833407 
81.058357 0.0008411041860167658 
81.962814 0.0007542174023464486 
91.318939 0.0007964742987974574 
93.76088 0.0009747715064235376 
106.798676 0.001121456958425482 
111.000847 0.0020109951447667427 
111.607605 0.0008982033106864094 
120.728905 0.0009275794603656922 
120.992943 0.0011747702167164325 
120.994843 0.0012884396920506732 
121.029884 1.0 
121.065567 0.0040688789324380015 
122.972672 0.00093145006694085 
126.453468 0.0009222041714758056 
136.246613 0.0008673776483803815 
141.948441 0.0008347913545018894 
142.749496 0.0008466364050256335 
154.990677 0.02570612968690263 
159.163162 0.0009167352721821832 
161.036102 0.002160399397417883 
168.184036 0.0008828870462790244 
169.757507 0.000943585972116361 
176.10817 0.0036322924178973006 
188.571564 0.0007902689962432037 
190.7724 0.0009698346978622573 
194.025574 0.0009695857448076993 
223.055923 0.0009061843177848941 
228.989777 0.0019724702429846884 
231.005493 0.0009167071455784958 
240.990067 0.0012754398780774826 
256.98468 0.003934940806623766 
264.989777 0.0034661210187474996 
272.036072 0.014980889557899424 
273.044098 0.010170750631542186 
276.990448 0.0012582524241272414 
278.986389 0.004669554348444978 
284.979889 0.004662825969519814 
304.985596 0.0032364748482374976 
305.002014 0.001087116235148226 
311.490143 0.0008639735051741522 
318.148285 0.0010551699940159777 
324.991852 0.0020951630563015786 
329.106873 0.5325713446784333 
329.266876 0.0008967697365471933 
344.97876 0.0041432545776515705 
355.598663 0.0010394715007149735 
364.985474 0.002068554170246212 
365.003662 0.003232054842387143 
381.392487 0.001046425682954339 
382.935577 0.000993496024203129 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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)
PUBMED=n/a
SCANS=552
COMPOUND_NAME=Pesticide4_Boscalid_C18H12Cl2N2O_3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)-
ADDUCT=M-H
PRECURSOR_MZ=367.203
PARENT_MASS=368.21027645199075
INCHIKEY=WYEMLYFITZORAB-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058347
82.528824 0.020864999309105983 
93.773705 0.017134171618073787 
147.951981 0.0393809589608954 
148.747986 0.0178250656349316 
148.960236 0.019068674865275668 
149.058548 1.0 
149.309525 0.01381788033715628 
149.491135 0.013403343927041593 
154.200317 0.010639767859610336 
165.050537 0.03178112477545945 
189.064651 0.0345447008428907 
204.141037 0.014646953157385657 
310.129486 0.0512643360508498 
311.138489 0.012574271106812215 
331.095856 0.020035926488876605 
366.384247 0.023352217769794112 
367.198914 0.24208926350697804 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
SMILES=C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N
INCHI=InChI=1S/C12H6F2N2O2/c13-12(14)17-10-3-1-2-8(11(10)18-12)9-6-16-5-7(9)4-15/h1-3,5-6,16H
PUBMED=n/a
SCANS=1700
COMPOUND_NAME=Pesticide4_Fludioxinil_C12H6F2N2O2_4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile
ADDUCT=M-H
PRECURSOR_MZ=247.032
PARENT_MASS=248.03927645199076
INCHIKEY=MUJOIMFVNIBMKC-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058348
70.99353 0.0003845782547115164 
73.614944 0.0004804530042172581 
76.303444 0.0003210012645153932 
76.869888 0.00033751159759156616 
77.298065 0.00033114850764906956 
78.827194 0.0002873174333881031 
81.785019 0.0003291521079132185 
85.08197 0.00030672104504089986 
88.37851 0.0003142533690602158 
88.513817 0.00035833454009669185 
89.014435 0.0025755424830269293 
92.208992 0.0003822128962838819 
96.258842 0.0003214736671582095 
114.981377 0.00030501003825918134 
126.035103 0.014744932441482794 
127.03035 0.0004933576377961609 
127.153343 0.0003447766485026536 
132.278809 0.0003471810128514188 
141.046097 0.0003582801805589798 
144.045578 0.0005375480211178666 
151.030319 0.005929911941477567 
152.037888 0.0005203633295125242 
153.046295 0.006782046543854452 
154.030167 0.000617192705478303 
159.74231 0.0003284901223434796 
160.577194 0.0003121579427424944 
169.040695 0.004444544215730699 
172.020477 0.00037617459119881604 
179.025208 0.007203204460054908 
180.033112 0.03158921108916359 
181.040909 0.03520744532329179 
183.036682 0.0018186900575380882 
195.020172 0.0005496902487176161 
197.035828 0.006461676321783614 
199.031464 0.0056802555277486 
207.019897 0.0016044028994972527 
227.026428 0.0018056617801283257 
227.043457 0.0004942632441750684 
235.898346 0.0003661893759539214 
246.924911 0.0013078552373474131 
246.932281 0.0012164946671693203 
247.022476 0.00524839090472481 
247.032608 1.0 
247.137085 0.002604087353915038 
262.890991 0.0003983612612921413 
265.333771 0.00036835397934264195 
269.780609 0.000566423080657669 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
SMILES=CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F
INCHI=InChI=1S/C17H16F3NO2/c1-11(2)23-13-7-5-6-12(10-13)21-16(22)14-8-3-4-9-15(14)17(18,19)20/h3-11H,1-2H3,(H,21,22)
PUBMED=n/a
SCANS=1897
COMPOUND_NAME=Pesticide4_Flutolanil_C17H16F3NO2_Benzamide, N-[3-(1-methylethoxy)phenyl]-2-(trifluoromethyl)-
ADDUCT=M-H
PRECURSOR_MZ=322.106
PARENT_MASS=323.11327645199077
INCHIKEY=PTCGDEVVHUXTMP-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058353
83.313423 0.001043773668879525 
92.995506 0.0010738752372808505 
94.994263 0.0011412884806232242 
100.395416 0.0010661840325773952 
102.948746 0.0011484514697110576 
134.024734 0.06474709121191391 
144.97908 0.001369329428179326 
144.981567 0.001459652471228921 
145.027115 1.0 
145.073929 0.0017213763245684688 
146.961319 0.0012418141427914223 
160.018463 0.0011529784444393113 
174.880981 0.0010098294531136493 
174.956131 0.0024220387848543526 
176.072159 0.004266326151744464 
189.016937 0.23304579345010945 
192.045914 0.0017867247796874424 
195.935303 0.001106483791934189 
205.99321 0.0014083307375011578 
214.011902 0.001575976386008369 
220.04068 0.001269159635583244 
222.570877 0.0011644073089733988 
240.047104 0.04985716127369274 
240.053329 0.001746383384544044 
241.993011 0.001764587324857966 
255.990158 0.0017249872843585802 
258.313202 0.0012571285581333496 
259.468933 0.0011177527486583498 
260.052673 0.04386522612279474 
279.051605 0.005501380503172488 
280.059143 0.0017910691842201786 
281.987335 0.0019281639024828327 
300.611328 0.0010178579719349618 
301.994171 0.0013833184100148332 
320.111267 0.0017671303616081367 
321.981445 0.0016165937503575538 
322.011566 0.0017893861955382024 
322.106171 0.3382088390989189 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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)
PUBMED=n/a
SCANS=582
COMPOUND_NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide
ADDUCT=M+FA-H
PRECURSOR_MZ=397.213
PARENT_MASS=398.2202764519908
INCHIKEY=QYPNKSZPJQQLRK-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058354
75.623543 0.011276075925577899 
105.074944 0.011933847021236609 
129.142441 0.009302762638601766 
130.926895 0.011182108626198083 
148.275497 0.021988348054876903 
148.784241 0.02903589550836309 
148.905792 0.011182108626198083 
149.059143 0.9507611351249765 
150.060501 0.011933847021236609 
204.139206 0.01869949257658335 
294.136505 0.017196015786506296 
349.465271 0.02180041345611727 
349.623169 0.024995301635031008 
351.016052 0.014564931403871453 
351.207153 1.0 
352.167999 0.016726179289607217 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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)
PUBMED=n/a
SCANS=628
COMPOUND_NAME=Pesticide4_Fluazinam_C13H4Cl2F6N4O4_2-Pyridinamine, 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-
ADDUCT=M-H
PRECURSOR_MZ=462.944
PARENT_MASS=463.9512764519908
INCHIKEY=UZCGKGPEKUCDTF-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058357
123.047623 0.0068174260059860325 
130.992355 0.009699589845915088 
155.768143 0.003879835938366035 
184.581833 0.007039130916749806 
201.031723 0.008868196430550937 
202.817169 0.005708901452167165 
204.347488 0.003491852344529431 
206.870407 0.012027491408934709 
222.141113 0.005154639175257732 
232.208725 0.01618445848575546 
237.440399 0.009477884935151313 
274.009949 0.010142999667442634 
304.974701 0.008868196430550937 
306.973755 0.004544950670657355 
311.170074 0.005431770313712449 
334.97818 0.029154195765436205 
337.96521 0.008868196430550937 
339.973846 0.013690278239663008 
353.936432 0.00908990134131471 
353.98761 0.00809222924287773 
365.937592 0.013080589735062632 
366.956696 0.004600376898348298 
368.967621 0.007371688282895466 
369.950836 0.03946347411595167 
373.958344 0.005376344086021506 
377.986816 0.006429442412149429 
379.966064 0.04051657244207959 
381.987488 0.013690278239663008 
385.940369 0.013856556922735838 
386.958038 0.03824409710675091 
392.99173 0.012748032368916971 
397.97818 0.37667664338765106 
415.942413 1.0 
416.955811 0.00809222924287773 
426.578033 0.0095887373905332 
426.960419 0.010808114399733955 
462.945862 0.32174925174592617 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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)
PUBMED=n/a
SCANS=1805
COMPOUND_NAME=Pesticide4_Pyrimethanil_C12H13N3_2-Pyrimidinamine, 4,6-dimethyl-
ADDUCT=M-H
PRECURSOR_MZ=341.026
PARENT_MASS=342.0332764519908
INCHIKEY=IDQNBVFPZMCDDN-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058358
70.242233 0.004046220026657123 
72.313835 0.0036126908886436574 
76.562538 0.0035267578038536895 
80.038231 0.003878023686305731 
80.955841 0.0033996255149876886 
92.99556 0.05073663943973091 
96.061867 0.004279212221844249 
103.682373 0.005115055969015902 
108.990814 0.014529621359929157 
111.996147 1.0 
112.985802 0.007981064351314468 
114.233383 0.0048359472903756195 
116.995903 0.006669132124494424 
118.200378 0.004121673931127537 
121.382072 0.0039031991615349356 
123.439339 0.003925668150619114 
128.721207 0.003786112229698633 
128.995926 0.004335473748337072 
130.897537 0.003633565314721073 
141.091019 0.003904215710944974 
142.992889 0.008261984691816274 
144.916595 0.004241554408138167 
146.824539 0.00421411573383378 
154.642181 0.004191399292079344 
154.992996 0.031062430817844527 
155.986099 0.20472043650526264 
166.993057 0.01605090301300183 
169.027176 0.0040181580081536305 
170.987793 0.005753243028967213 
178.992813 0.00707609177119497 
186.999069 0.0054767206477571795 
190.169617 0.005081685415488853 
190.993164 0.006320800465725271 
192.989578 0.009519439863390202 
194.987915 0.0059387389009209176 
197.002365 0.014711691679212876 
204.989304 0.10592000420322183 
205.008926 0.015333608358130536 
205.069504 0.005164727244481072 
206.987442 0.007615902412080463 
207.005814 0.0040273452211166795 
210.314255 0.004365047195769075 
212.997665 0.022998664688066345 
214.99379 0.02288201630495438 
216.989792 0.12769262918282326 
217.009598 0.005940360267211799 
221.00206 0.006425555950212597 
222.999863 0.007404978499462118 
224.861664 0.019047866379909385 
224.996048 0.006266135077384037 
228.022537 0.07138398174185323 
228.989792 0.017135402156796174 
229.07692 0.0038883574626822365 
232.231781 0.004186781858304542 
232.984711 0.00680915415917373 
233.003265 0.022016454506891114 
234.99884 0.004663630758485137 
236.995789 0.07212062875519033 
240.991867 0.025125595001740268 
241.008728 0.009270590607754474 
244.984909 0.005828739100839332 
246.818268 0.004166353843764581 
250.994583 0.015824572389334404 
251.075699 0.025495182504033605 
252.990311 0.1060825267557039 
254.98671 0.14232579878201732 
255.006226 0.006504870018215266 
256.984711 0.008184866078750163 
257.002289 0.01762138745215258 
260.980011 0.018908489741456775 
260.998291 0.03343845625176859 
261.015015 0.004094927145644318 
268.851044 0.008675791493083701 
269.265472 0.0043748955564071 
271.000549 0.009153205418371701 
271.126495 0.003689889098167669 
272.979034 0.017323324371513956 
272.995911 0.05802105384932709 
273.016479 0.0052582277510880345 
276.181122 0.0038796222000855854 
280.984985 0.12256968900712563 
281.003906 0.034629677809876545 
281.021881 0.006800589890168068 
283.048096 0.004977228588789716 
291.247559 0.004554830327901812 
292.984375 0.01676499196410584 
293.002228 0.008510662953861015 
300.99115 0.1295600750437378 
301.010559 0.03399724887259794 
307.725769 0.0038743719712427097 
312.24765 0.004242752215402623 
312.841217 0.006311556521726372 
313.827637 0.0039011967780390026 
320.978027 0.08003877392053231 
320.99704 0.11661597996849342 
321.017731 0.008960083818420323 
340.984375 0.04103769979012793 
341.003387 0.09664479576145082 
341.026062 0.5513439114290986 
353.245911 0.004487744070465058 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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+
PUBMED=n/a
SCANS=630
COMPOUND_NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide
ADDUCT=M-H
PRECURSOR_MZ=505.11
PARENT_MASS=506.1172764519908
INCHIKEY=MIFOMMKAVSCNKQ-QNKGDIEWSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058362
83.74292 0.003938715666371697 
102.032654 0.010358648690854198 
112.098534 0.001891277566671872 
112.533958 0.0032099665122412506 
115.0317 0.004285739073100481 
116.034981 0.0029323477868582236 
116.060135 0.003244668852914129 
117.044144 0.013794180417469158 
137.017044 0.004823625353530096 
141.043777 0.030451303940450782 
145.858398 0.0015442541599430882 
146.022079 0.0029323477868582236 
148.485184 0.002758836083493832 
149.258011 0.003522287578297156 
153.889435 0.0028455919351760275 
156.72261 0.0014748494785973313 
157.023895 0.0053788628042961495 
163.945999 0.002411812676765048 
165.329651 0.001249284264223622 
171.042923 0.003990769177381014 
171.687454 0.0020647892700362638 
174.15062 0.0011451772422049868 
176.032547 0.0031058594902226154 
199.045044 0.008085645376780665 
214.064865 0.014574983082608921 
218.055832 0.003400829385942082 
232.062515 0.0047889230128572175 
234.066772 0.005448267485641907 
242.071152 0.00215154512171846 
253.069016 0.0015442541599430882 
272.086975 0.013343049988721739 
274.090302 0.01735117033643919 
275.088989 0.0029149966165217846 
282.086853 0.007703919629379001 
285.065704 0.0434299793521073 
288.346375 0.00107577256085923 
299.648041 0.0022903544844099736 
300.0755 0.008935852723266184 
301.179138 0.0019433310776811896 
301.355377 0.0017177658633074802 
301.846741 0.003956066836708136 
301.900513 0.002533270869120122 
302.09201 1.0 
302.739441 0.002498568528447244 
302.950592 0.0016830635226346017 
303.084625 0.002880294275848906 
304.971924 0.00107577256085923 
305.46405 0.001700414692971041 
328.071594 0.029167317335554284 
369.12738 0.0033140735342598857 
387.917145 0.001006367879513473 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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)
PUBMED=n/a
SCANS=1872
COMPOUND_NAME=Pesticide4_Boscalid_C18H12Cl2N2O_3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)-
ADDUCT=M-H
PRECURSOR_MZ=367.203
PARENT_MASS=368.21027645199075
INCHIKEY=WYEMLYFITZORAB-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058363
75.195053 0.00034873434246125365 
80.251228 0.0004050322712007037 
80.252075 0.0009452186098035424 
80.357712 0.0003610275479255884 
81.410095 0.00035744164971983854 
85.198029 0.00034172848574949273 
87.589439 0.00032302096313172095 
91.663826 0.0003266657835487677 
93.034203 0.0004829527202557297 
95.133377 0.0003358633875844495 
100.706223 0.00038751702154509945 
105.070824 0.11639965654566665 
106.042137 0.0007159391888832336 
112.997765 0.003827008682523057 
114.869766 0.000379351145332751 
116.612114 0.0004857796956433179 
117.4114 0.0003247479429229688 
119.379189 0.00033587558229840846 
121.029228 0.0007110571917130906 
121.065804 0.00350012168416486 
122.037323 0.00041775745902923736 
127.019478 0.0003903899644486175 
128.74472 0.00035005502100452304 
131.957581 0.00042492815374778667 
133.399933 0.00046584605116990296 
133.724609 0.0003451138355362265 
146.024979 0.005855514929262132 
146.836746 0.0003617811902422993 
148.077011 0.0022424342806699727 
149.011093 0.0028783478900479315 
149.060715 1.0 
149.109055 0.0028077621756132797 
149.202805 0.00034582466323284945 
151.302155 0.00037295544321122955 
154.990677 0.0004923869249898039 
155.993927 0.0005701570103850121 
156.987701 0.018976792363400576 
165.055725 0.016844104019109706 
184.842712 0.00041588733368987937 
189.067444 0.000440571492481179 
194.500015 0.0003728086885294624 
204.13945 0.02382119243323671 
217.311569 0.0005691359955919833 
222.999023 0.0005563880898589319 
227.799805 0.0005070981452812452 
238.994019 0.0004115708149711358 
239.540802 0.0004145528648451491 
240.990036 0.0015495094835067387 
242.600052 0.0004241365215414427 
258.999725 0.00047693045827781427 
278.986359 0.0006292018698281312 
281.129089 0.0008762900119552358 
283.00174 0.0006204487088018576 
292.07193 0.0003676875452522714 
293.210388 0.00041584193584879296 
295.108856 0.0017782158658411853 
303.610962 0.0003737885222578543 
306.982025 0.0015735847033045967 
309.307556 0.000548895735343477 
310.13208 0.004240546231035282 
311.141083 0.010625519968418136 
311.36496 0.0003798810653993256 
314.60022 0.0003667804620045863 
320.340851 0.0003589497701149604 
329.567383 0.0003921409538326855 
340.641022 0.0003774236552460424 
366.982758 0.0005427604916413716 
367.061127 0.0016762121051469446 
367.202942 0.18280083414339404 
393.244843 0.0004609175924336724 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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+
PUBMED=n/a
SCANS=613
COMPOUND_NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide
ADDUCT=M+Cl
PRECURSOR_MZ=541.087
PARENT_MASS=542.0942764519907
INCHIKEY=MIFOMMKAVSCNKQ-QNKGDIEWSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058366
102.037117 0.010345061351772761 
116.036026 0.004569181750389804 
117.044273 0.01206697850993153 
141.045883 0.012405938580435224 
144.272629 0.001328723476374483 
145.022842 0.0011524642397125618 
146.024216 0.0020608772286624636 
148.033066 0.0026438885499288182 
149.167297 0.00177615076943936 
149.584457 0.0016134499355975867 
149.924408 0.0025083045217273404 
152.220535 0.0016134499355975867 
158.021347 0.0026167717442885227 
165.089233 0.0018168259778998034 
171.038208 0.0023184868822452714 
176.022781 0.0016270083384177345 
178.913055 0.003864144803742119 
181.239578 0.0023320452850654192 
199.056732 0.0016676835468781778 
201.039413 0.003240458274015321 
202.992416 0.002223578062504237 
210.956985 0.0014914243102162564 
214.066574 0.004826791403972612 
215.031891 0.0031591078570944345 
232.054443 0.0012473730594535963 
234.082397 0.00931462273744153 
239.011551 0.002277811673784828 
242.070908 0.0019388516032811335 
254.073746 0.005721645990102366 
258.051208 0.0011931394481730052 
268.996338 0.0018981763948206901 
272.089478 0.004053962443224189 
274.093109 0.0044742729306487695 
285.065857 0.03374686461934784 
299.768066 0.0017354755609789167 
300.07663 0.006901227035455223 
301.091949 0.0029421734119720695 
301.527618 0.0026981221612094094 
301.808105 0.0014371906989356653 
301.927643 0.0011931394481730052 
302.09201 1.0 
302.159241 0.003376042302216799 
303.086914 0.00520642668293675 
304.815948 0.0013422818791946308 
328.075439 0.026628703138770252 
337.003784 0.0012473730594535963 
362.123932 0.0020744356314826113 
370.968048 0.0021286692427632025 
371.122345 0.002101552437122907 
371.821289 0.001138905836892414 
372.004761 0.0017083587553386212 
400.467987 0.003254016676835469 
415.023926 0.002155786048403498 
416.977631 0.003633651955799607 
419.983673 0.0016405667412378823 
435.003296 0.0021422276455833503 
440.013092 0.0025083045217273404 
454.02179 0.0016134499355975867 
455.00882 0.0013829570876550742 
473.026672 0.002467629313266897 
479.983398 0.001260931462273744 
505.071136 0.002155786048403498 
505.115387 0.025449122093417396 
541.044373 0.0014914243102162564 
541.090271 0.002101552437122907 
541.571838 0.0020066436173818724 
630.732971 0.0015049827130364042 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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
PUBMED=n/a
SCANS=1776
COMPOUND_NAME=Pesticide4_Triadimefon_C14H16ClN3O2_2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)-
ADDUCT=M-H
PRECURSOR_MZ=300.057
PARENT_MASS=301.0642764519908
INCHIKEY=WURBVZBTWMNKQT-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058367
70.302773 0.009113520904574405 
70.630943 0.0006975942478525429 
73.378426 0.0006828327090084065 
75.110245 0.0006843435914995349 
76.015495 0.0007080696081530409 
77.430061 0.0006796745239942052 
78.33577 0.0007561328032908562 
84.750015 0.000838871992220636 
86.16243 0.0007224522721303078 
89.369507 0.0007753798925034834 
91.468521 0.000684891867306324 
91.604546 0.000726141736076828 
97.198883 0.0006663855331452617 
98.191048 0.0008864870688078279 
99.938492 0.0007247326791794727 
101.496422 0.0007118238347293466 
108.990799 0.0008277462608671108 
118.232361 0.0008083538574757926 
130.620239 0.0006909881198084536 
138.983185 0.0014206527995694331 
155.986084 0.0012147108726806017 
159.380981 0.0007460662909344567 
164.758972 0.0007393544569318564 
166.978302 0.006904807910572939 
167.986237 0.011686091955601064 
174.959946 0.007716029322513254 
176.523972 0.0007284134484782243 
180.99411 0.0013224727339293365 
182.220261 0.000680363832424695 
182.973282 0.004271510087509624 
185.084991 0.009180368818254923 
187.94249 0.0009515783611021935 
188.227539 0.0007752359835868245 
191.996048 0.0016656555762499207 
194.001831 0.0017441194253497705 
195.009872 0.009484150673795466 
200.108551 0.0008908047572285152 
201.947021 0.02493987284406483 
202.950455 0.028148810393896755 
207.009308 0.0007549701539389471 
212.002289 0.0008314434855431065 
212.071854 0.0038365134572063042 
213.080231 0.009712828175065287 
213.215988 0.0007542637192884957 
218.782883 0.0007962159428457352 
219.991135 0.0013143802113456 
220.017441 0.0014997658797281498 
221.025421 0.03729030770004397 
223.119904 0.0008075695458781196 
228.103424 0.0029097656224073526 
233.988068 0.0010848315572306528 
234.203796 0.003532073807496914 
239.996872 0.0011682067313640756 
248.04866 0.01518744738399429 
249.056717 0.15893222762230513 
256.097961 0.0007783751657752927 
260.00293 0.0013478809741962596 
263.964691 0.001432829517846869 
264.068451 0.005509406930917861 
264.079651 1.0 
264.192657 0.0011544640666852736 
266.899567 0.0009746813731394082 
279.990234 0.0018297596188034913 
280.010223 0.0012638808552641765 
299.916656 0.0012320609765337955 
299.980713 0.0007975677303826119 
300.057068 0.8553478948404714 
300.192749 0.001056112594153995 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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+
PUBMED=n/a
SCANS=655
COMPOUND_NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide
ADDUCT=M+FA-H
PRECURSOR_MZ=551.116
PARENT_MASS=552.1232764519907
INCHIKEY=MIFOMMKAVSCNKQ-QNKGDIEWSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058373
102.035988 0.002069732365990334 
116.038025 0.012297292834102143 
117.044464 0.009732145806039654 
141.045273 0.0023779903779463413 
144.585495 0.0028954234694439245 
146.921158 0.003104598548985501 
150.472549 0.002455054880935343 
152.028793 0.002234870586681052 
152.613739 0.001563308489205465 
155.048813 0.002455054880935343 
156.051834 0.0038642343641628043 
162.062134 0.0031816630519745028 
171.039276 0.003842215934737375 
171.638626 0.004271575308533242 
199.045197 0.012759679852036155 
213.062531 0.0017614743540343267 
214.061386 0.0034128565609415082 
232.078674 0.0016734006363326103 
234.072418 0.007882597734303613 
242.078552 0.0037431330023229444 
247.066757 0.0016734006363326103 
252.058212 0.002333953519095483 
254.079865 0.003655059284621228 
255.08194 0.0014091794832274613 
262.073181 0.0035669855669195117 
264.043976 0.0015522992744927504 
270.068909 0.0017945019981724705 
272.069672 0.0040073541554280934 
274.082092 0.011493620160073981 
275.094208 0.0028403773958803518 
284.068787 0.0013871610538020323 
285.063721 0.029152400559268106 
285.885254 0.0025651470280624884 
300.053406 0.0015192716303546068 
300.113434 0.0018715665011614722 
300.612701 0.0017504651393216123 
300.948212 0.0012660596919621724 
301.079376 0.0021247784395539066 
301.735168 0.0020587231512776195 
301.885315 0.0018605572864487576 
302.091614 1.0 
303.087006 0.001299087336100316 
328.034698 0.0018385388570233286 
328.072876 0.037332247090815014 
335.006317 0.001442207127365605 
388.991577 0.0012330320478240288 
405.005676 0.0011449583301223125 
407.023987 0.0021247784395539066 
444.96582 0.0023229443043827685 
450.012756 0.0019045941452996158 
466.993988 0.001200004403685885 
471.021942 0.002135787654266621 
472.998688 0.0019816586482886175 
505.11972 0.015589048033203792 
775.556824 0.0021688152984047646 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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
PUBMED=n/a
SCANS=701
COMPOUND_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
ADDUCT=M+FA-H
PRECURSOR_MZ=917.49
PARENT_MASS=918.4972764519907
INCHIKEY=RRZXIRBKKLTSOM-XPNPUAGNSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058377
81.038612 0.00826207534088283 
83.0495 0.01398197365380171 
83.810188 0.011208689623295586 
84.02314 0.0387681996764502 
85.029549 0.06286110469147216 
96.017845 0.015830829674139128 
99.2379 0.008204298590247284 
108.992432 0.009648717356135891 
110.038795 0.00935983360295817 
119.051979 0.01750635544256991 
121.028343 0.011324243124566674 
123.039864 0.010573145366304599 
131.0466 0.009590940605500347 
137.054504 0.012133117633464294 
137.09227 0.008782066096602727 
147.041702 0.009879824358678069 
154.050919 0.00907094984978045 
155.06163 0.009417610353593713 
159.038528 0.013866420152530621 
165.017548 0.008897619597873815 
170.072891 0.010688698867575688 
171.078308 0.012190894384099838 
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184.055054 0.009244280101687081 
188.084488 0.009302056852322625 
188.696671 0.014848624913334874 
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223.077896 0.04749248902241738 
227.030716 0.007915414837069564 
227.070862 0.00907094984978045 
227.116226 0.011728680379015484 
229.108063 1.0 
230.11586 0.029408366073492027 
231.80249 0.007510977582620753 
235.111298 0.010226484862491333 
236.994629 0.009648717356135891 
243.098846 0.009822047608042523 
243.14035 0.012248671134735382 
251.137619 0.009995377859949157 
255.128128 0.0331638548648024 
260.114197 0.010342038363762423 
266.982697 0.012653108389184192 
271.135803 0.01288421539172637 
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291.182281 0.007684307834527386 
315.209686 0.011208689623295586 
317.203918 0.01773746244511209 
319.170013 0.012941992142361913 
323.213409 0.011035359371388952 
328.983185 0.007279870580078576 
334.187195 0.009013173099144903 
342.971558 0.015426392419690316 
345.15274 0.023688467760573144 
361.182831 0.00583545181418997 
363.158142 0.009706494106771435 
364.166901 0.007164317078807488 
364.916046 0.008030968338340652 
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390.980255 0.006990986826900855 
394.976196 0.008435405592789462 
397.220001 0.009475387104229259 
399.23175 0.01698636468685001 
412.638062 0.009590940605500347 
426.006653 0.005893228564825514 
429.198883 0.005662121562283337 
431.243622 0.0068754333256297664 
443.224274 0.13444649872891148 
444.229187 0.01669748093367229 
455.285706 0.012133117633464294 
477.553711 0.006182112318003236 
483.281647 0.009764270857406979 
484.996582 0.010746475618211232 
490.006409 0.009533163854864803 
497.020172 0.012595331638548648 
504.985321 0.009706494106771435 
511.22757 0.007568754333256298 
511.285522 0.03680379015484169 
521.330811 0.011208689623295586 
529.296509 0.15478391495262306 
530.295105 0.0068176565749942224 
530.441101 0.007048763577536399 
531.004517 0.00855095909406055 
533.015259 0.006759879824358678 
540.984558 0.01611971342731685 
544.996399 0.013924196903166167 
547.289551 0.030448347584931822 
551.979858 0.005777675063554426 
562.986694 0.012653108389184192 
565.314514 0.04957245204529697 
566.312561 0.007915414837069564 
575.266602 0.021377397735151377 
576.252747 0.006008782066096603 
594.993652 0.011150912872660042 
655.336853 0.00907094984978045 
665.01239 0.008204298590247284 
670.976868 0.010110931361220245 
689.002808 0.00895539634850936 
750.38446 0.00583545181418997 
759.411133 0.02605731453663046 
761.447632 0.01288421539172637 
761.480957 0.021897388490871274 
762.444092 0.007453200831985209 
793.01532 0.00543101455974116 
798.985901 0.009417610353593713 
811.009766 0.00785763808643402 
827.496216 0.046856944765426393 
828.503235 0.01045759186503351 
835.466858 0.18881442107695864 
836.47522 0.09775826207534088 
852.253479 0.006528772821816501 
853.022217 0.01207534088282875 
853.476135 0.22868037901548416 
854.469482 0.03431938987751329 
856.994019 0.0067021030737231336 
871.493652 0.08088745088976196 
872.478088 0.009995377859949157 
917.150146 0.007048763577536399 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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)
PUBMED=n/a
SCANS=1980
COMPOUND_NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide
ADDUCT=M-H
PRECURSOR_MZ=351.208
PARENT_MASS=352.2152764519908
INCHIKEY=QYPNKSZPJQQLRK-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058380
70.368591 0.00034719746899533496 
70.470612 0.0003295308964817817 
71.344765 0.00035322662757449877 
73.040642 0.000408890978029771 
73.50827 0.0003640756026906566 
76.884438 0.0004674781363989433 
77.077919 0.0003968350986050003 
77.78495 0.00045226006338687145 
83.42569 0.0004225381739861976 
86.917831 0.0003836296579004549 
87.286789 0.00042537727379768906 
88.063332 0.00037150687198036375 
94.156746 0.0003852830054219136 
95.025871 0.00041639515439561653 
98.324776 0.0003976816680355032 
98.521584 0.00037516658871992195 
105.071098 0.12645830435452837 
105.07312 0.0010044646757616398 
105.100716 0.00044033255887117036 
105.308235 0.00046011309850561155 
111.267265 0.000859944062086368 
116.090698 0.0003979970735599393 
122.037651 0.000701287280120477 
123.079117 0.0004115077188207324 
145.077225 0.00142446452905944 
148.077026 0.002147250540109879 
149.012497 0.0035659027565650577 
149.061142 1.0 
149.1082 0.0013413575348246829 
149.111221 0.0016455982333675612 
154.775864 0.0004140964818892294 
163.083923 0.0004098338568016017 
170.653168 0.00038937783927322345 
189.067413 0.005322291363741345 
196.187866 0.0004144963080970474 
196.198288 0.000488357457383587 
196.891571 0.0004078552402793855 
201.272202 0.0004456758135616276 
204.139603 0.0045526466670604325 
208.560486 0.0004994397425706665 
209.974686 0.0007341647624503507 
217.371613 0.0004224569786390076 
240.857025 0.00046650364207412944 
275.067902 0.0005019921271227558 
277.135895 0.0005486973478892127 
284.288635 0.0004285341043634841 
288.231354 0.0004426123295479813 
294.129333 0.0007265490503029554 
294.137695 0.014915636538156819 
295.144928 0.015637395999853452 
306.781891 0.0005040400878546478 
309.308868 0.0005383785240883092 
351.208069 0.17101346180861693 
353.668152 0.0004474564109168557 
357.565826 0.00043361145832125213 
373.847748 0.000387624882110189 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
SMILES=CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O
INCHI=InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+
PUBMED=n/a
SCANS=723
COMPOUND_NAME=Pesticide4_Doramectin_C50H74O14_Dectomax
ADDUCT=M+FA-H
PRECURSOR_MZ=943.506
PARENT_MASS=944.5132764519907
INCHIKEY=QLFZZSKTJWDQOS-LHBWCTOLSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058382
83.048401 0.01205196431366411 
84.022591 0.09931131632493348 
85.029709 0.07473783064642354 
97.065849 0.031851619971826575 
100.933273 0.021990921897010487 
105.823967 0.007747691344498356 
107.052368 0.033338550633902016 
108.290024 0.009156362498043512 
109.029823 0.08279856002504304 
110.038719 0.019408358115511035 
111.045212 0.061042416653623414 
113.022507 0.022538738456722492 
115.918167 0.01979965565816247 
116.92897 0.08835498513069338 
118.618073 0.009312881515104085 
121.022827 0.009391141023634371 
123.080002 0.04241665362341524 
125.06662 0.024495226169979654 
131.08374 0.010095476600406949 
133.33197 0.025512599780873377 
134.035446 0.011973704805133824 
135.03952 0.0530599467835342 
137.058182 0.03599937392393176 
145.102448 0.00813898888714979 
146.069809 0.017843167944905307 
147.111206 0.012443261856315542 
149.066071 0.011347628736891532 
149.097961 0.040147127876036935 
151.039429 0.012130223822194397 
153.052826 0.040616684927218656 
159.079727 0.024495226169979654 
161.058533 0.027234308968539678 
165.981827 0.017451870402253874 
169.104568 0.022069181405540775 
171.11676 0.010408514634528096 
183.117905 0.017686648927844734 
185.05719 0.01400845202692127 
185.106812 0.010486774143058382 
197.097488 0.03959931131632494 
199.123413 0.011738926279542964 
201.051956 0.010017217091876663 
211.115005 0.026373454374706527 
214.061264 0.024182188135858505 
214.098923 0.011425888245421819 
216.120178 0.029660353732978557 
217.12233 0.01400845202692127 
223.075851 0.03959931131632494 
224.081039 0.009938957583346376 
225.092972 0.028721239630615118 
229.108185 1.0 
229.361267 0.013460635467209266 
230.112228 0.04539051494756613 
234.982635 0.01252152136484583 
237.148148 0.021364845828768197 
237.994904 0.010408514634528096 
241.090408 0.05047738300203475 
241.159088 0.011660666771012677 
242.095642 0.009547660040694945 
249.02211 0.018312724996087024 
254.123825 0.012834559398966975 
254.984344 0.024651745187040226 
255.126999 0.00813898888714979 
258.878143 0.022695257473783065 
260.103455 0.027860385036781968 
260.980438 0.011895445296603538 
261.1091 0.020034434183753325 
263.255615 0.011817185788073252 
281.012451 0.016356237282829863 
309.185333 0.016982313351072156 
317.158752 0.010173736108937235 
320.997498 0.011504147753952105 
329.208252 0.031616841446235715 
330.132904 0.009312881515104085 
337.138214 0.012130223822194397 
342.988556 0.010173736108937235 
345.145752 0.061668492721865704 
348.987946 0.019643136641101892 
352.009735 0.009704179057755518 
354.994385 0.013695413992800125 
361.17746 0.030129910784160274 
380.995941 0.007356393801846924 
381.230774 0.02394740961026765 
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410.967407 0.011504147753952105 
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413.174438 0.009938957583346376 
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432.270142 0.010878071685709813 
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518.003296 0.01886054155579903 
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555.323181 0.0946157458131163 
556.308716 0.03177336046329629 
556.420227 0.01533886367193614 
560.965454 0.016043199248708718 
562.975159 0.015495382688996712 
573.316711 0.04539051494756613 
575.268738 0.09195492252308655 
577.987427 0.010878071685709813 
591.337036 0.040616684927218656 
592.328796 0.02433870715291908 
600.987671 0.011738926279542964 
623.348999 0.007512912818907497 
635.513306 0.011504147753952105 
653.96405 0.013069337924557833 
655.367065 0.016825794334011584 
661.897278 0.017451870402253874 
667.353271 0.021677883862889342 
679.001404 0.01205196431366411 
720.014954 0.008921583972452653 
735.396667 0.010643293160118954 
749.393311 0.013773673501330411 
766.98053 0.01643449679136015 
767.443237 0.0172953513851933 
770.983887 0.011817185788073252 
780.987976 0.008608545938331507 
785.048157 0.009469400532164657 
785.421509 0.03224291751447801 
786.410034 0.009078102989513226 
787.452026 0.009156362498043512 
788.454163 0.013460635467209266 
796.950684 0.022773516982313353 
798.982178 0.007747691344498356 
805.997986 0.026451713883236812 
826.951294 0.011034590702770387 
836.427917 0.017843167944905307 
837.054321 0.009625919549225231 
843.050598 0.008765064955392081 
843.454956 0.011660666771012677 
853.519104 0.05172953513851933 
854.523315 0.02543434027234309 
859.424622 0.007825950853028642 
861.204956 0.0071998747847863516 
861.481567 0.22429175144780092 
862.477539 0.10189388010643294 
879.492065 0.38777586476756926 
879.575623 0.032712474565659726 
880.505493 0.06620754421662232 
880.716797 0.008921583972452653 
897.505188 0.13499765221474408 
898.514465 0.04820785725465644 
900.205872 0.018077946470496164 
942.963074 0.0109563311942401 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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)
PUBMED=n/a
SCANS=1981
COMPOUND_NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide
ADDUCT=M+Cl
PRECURSOR_MZ=387.184
PARENT_MASS=388.1912764519908
INCHIKEY=QYPNKSZPJQQLRK-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058383
70.466843 0.017095977150639752 
70.852196 0.012257269268829852 
72.103294 0.010891868160316965 
73.54866 0.012692572123217708 
75.933235 0.01134820854449763 
77.002731 0.013309519557495313 
85.79512 0.012344665708044081 
89.603188 0.012862826510885807 
90.091713 0.01480069884274306 
95.201874 0.013965662136502728 
105.071106 0.06982126112835443 
123.588432 0.014860719011962148 
149.061157 1.0 
161.190338 0.015520479193731495 
175.453308 0.014546152657363714 
186.592239 0.013319554061029804 
203.414551 0.013487023803292898 
216.989151 0.015136212355225635 
219.499893 0.016612415606975996 
227.595367 0.014400287149048303 
242.986786 0.01724941861635055 
263.011383 0.015072579470781554 
278.98645 0.01638617146212456 
286.945404 0.014624739593895457 
306.982117 0.022601538741202853 
313.543091 0.014559992851289371 
335.507538 0.015206809299451996 
341.020111 0.013030281595540686 
346.853821 0.014213238153929273 
349.623016 0.01440982701083281 
351.207916 0.6699060825009482 
359.542999 0.016478961325863205 
395.779205 0.014828220453178977 
408.405945 0.014971122998531426 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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)
PUBMED=n/a
SCANS=2248
COMPOUND_NAME=Pesticide4_Fluazinam_C13H4Cl2F6N4O4_2-Pyridinamine, 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-
ADDUCT=M-H
PRECURSOR_MZ=462.944
PARENT_MASS=463.9512764519908
INCHIKEY=UZCGKGPEKUCDTF-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058388
71.38195 0.0017553098695390847 
73.577232 0.0020354346810279853 
79.754906 0.001741438366907364 
88.302132 0.001730473627735022 
89.32106 0.002247550487683666 
100.250542 0.002098822486895918 
100.401382 0.0021772726713922756 
114.376541 0.0020514936781043285 
122.317566 0.0020109122522136424 
128.239456 0.0018691862342206627 
129.967117 0.002000206953300464 
130.899673 0.002212070580141669 
159.360977 0.0019799719038332353 
159.505142 0.0021338524075395185 
163.463913 0.001967587019680823 
164.487518 0.001746359664638589 
164.981888 0.0019491057734374148 
177.69046 0.0019176444470842238 
192.978775 0.0031180692019124046 
208.537674 0.0020196491611008255 
216.978516 0.0032684758199406747 
230.56488 0.002072111434222513 
239.795135 0.0024045452425812373 
245.787964 0.0019718890812917356 
272.652069 0.002097734386704499 
291.046112 0.001946754838093583 
302.976013 0.006877936812103833 
302.999756 0.0020819309576033417 
321.974609 0.002068783402977253 
330.970825 0.012972064588099118 
333.973877 0.00436874550200291 
334.982086 0.07467941651271318 
337.944305 0.017292022413903627 
337.967773 0.0059041194094728725 
347.973206 0.009378333613718122 
349.968567 0.014186195952579132 
350.977875 0.014088550899814199 
351.985046 0.01083294996409863 
353.939636 0.012732803876257415 
357.402405 0.0020312616941728758 
357.951172 0.020463866740578658 
365.939972 0.03594206098557105 
366.947113 0.017826755893739218 
367.980316 0.01760030326991584 
368.974792 0.0035051873053552683 
369.951599 0.13985044304238742 
370.95755 0.0069954051658649855 
377.971436 0.026919916259602748 
379.967621 0.01780935532590942 
381.983124 0.0029286016586168077 
385.945648 0.03521156240510424 
386.954407 0.09053650324962735 
396.96933 0.003391072636416115 
397.978455 0.4597175654344991 
404.951996 0.0022744486987529853 
415.944061 1.0 
416.951721 0.010804964620919214 
420.540192 0.0020930956013140594 
444.52652 0.002042062669738467 
462.944275 0.15349927239011257 
487.717194 0.002484723899390916 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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
PUBMED=n/a
SCANS=757
COMPOUND_NAME=Pesticide4_Ivermectin_C48H74O14_22,23-dihydroavermectin B1
ADDUCT=M+FA-H
PRECURSOR_MZ=919.506
PARENT_MASS=920.5132764519907
INCHIKEY=AZSNMRSAGSSBNP-QXOSRRPNSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix4_BA4_01_8705.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058390
85.034248 0.02160245042721264 
100.933121 0.025149121392874417 
101.938957 0.028857004675157182 
109.029472 0.024343059809769467 
110.040298 0.06480735128163792 
113.098145 0.06158310494921812 
115.049286 0.022086087377075608 
120.897858 0.02128002579397066 
135.039154 0.0380461067225536 
173.048889 0.02160245042721264 
179.066971 0.03240367564081896 
185.157364 0.14347896179268096 
197.094849 0.037562469772690635 
204.982178 0.02144123811059165 
219.186584 0.039174592938900535 
221.141083 0.05062066741899081 
224.444107 0.02256972432693858 
228.723587 0.025955182975979364 
229.108307 1.0 
230.112747 0.08528131549250363 
241.077164 0.02160245042721264 
276.282532 0.02917942930839916 
282.975677 0.03127518942447203 
307.004669 0.024181847493148476 
307.163177 0.02095760116072868 
325.252563 0.026761244559084314 
334.976868 0.039174592938900535 
338.183533 0.02144123811059165 
369.997314 0.0349830727067548 
376.996643 0.02256972432693858 
390.164185 0.02144123811059165 
425.242401 0.056907947767209414 
439.25589 0.03320973722392391 
461.07666 0.0174109301950669 
491.991364 0.0222472996936966 
500.967896 0.018378204094792842 
501.986694 0.025632758342737386 
502.98291 0.028857004675157182 
505.00647 0.04562308560374013 
510.992706 0.0238594228599065 
520.997131 0.01999032726100274 
531.309998 0.19280993067870386 
532.306335 0.035466709656617766 
549.317505 0.02176366274383363 
551.975403 0.01950669031113977 
560.981262 0.034660648073512816 
575.26178 0.03933580525552152 
610.956482 0.015798807028857005 
634.970764 0.037562469772690635 
652.959351 0.017572142511687892 
675.952026 0.0349830727067548 
679.002869 0.02079638884410769 
693.000977 0.023698210543285508 
693.423035 0.04030307915524746 
711.004456 0.026438819925842336 
711.406494 0.018539416411413833 
761.42511 0.026116395292600354 
762.448669 0.01950669031113977 
781.031616 0.023375785910043526 
802.523865 0.02160245042721264 
811.610779 0.02079638884410769 
829.500305 0.029018216991778173 
830.520752 0.023536998226664517 
837.483337 0.23069482508463646 
855.482666 0.1924875060454619 
856.505432 0.06706432371433177 
873.399414 0.033048524907302916 
873.508301 0.12348863453167822 
919.033203 0.02982427857488312 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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+
PUBMED=n/a
SCANS=2308
COMPOUND_NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide
ADDUCT=M-H
PRECURSOR_MZ=505.11
PARENT_MASS=506.1172764519908
INCHIKEY=MIFOMMKAVSCNKQ-QNKGDIEWSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058393
70.019394 0.0005543968965204075 
73.349365 0.0008265398534370848 
73.734612 0.00047229919770789435 
73.98056 0.0005494283382147017 
74.708359 0.0006091761103202784 
76.415474 0.0005724563597401143 
76.834908 0.0005245009938522033 
78.401909 0.0005739071329732321 
79.456444 0.0005207229196637224 
83.414307 0.0005148671228671457 
83.958199 0.0005293137073697539 
84.990303 0.0006431255640751407 
86.453911 0.0005655091961033391 
86.524864 0.0005610471616782312 
88.353691 0.0005224983600749527 
89.813316 0.0005483998193352092 
93.022507 0.0005853534504320113 
95.057732 0.0005156359760134956 
99.307983 0.0005847024726108521 
102.034912 0.08720058942014915 
107.747673 0.0005943493778939299 
109.813255 0.0005099920147700321 
110.985306 0.0006090562515269388 
115.030273 0.009570157108585733 
116.035851 0.0006890368131531744 
116.038223 0.07949072346579279 
116.050667 0.01688471365218234 
117.046013 0.12537785388856554 
121.347816 0.0005250471872988866 
126.035027 0.0012345998607838006 
128.050583 0.0006450792342557736 
131.061752 0.0033349688232459135 
132.033112 0.0007302875098870196 
137.021103 0.001357522856758195 
141.046112 0.0344700601026335 
141.048889 0.0009971083958568237 
145.027084 0.007456656608214046 
146.024963 0.0023535751350379727 
148.023209 0.0006259306710290451 
150.881149 0.0006399738158933949 
152.031677 0.0007064030221202297 
155.581726 0.0009015329287078428 
156.056839 0.004029386644994049 
157.02684 0.0036317018197483896 
160.038132 0.0005725893095131844 
166.034622 0.0007435574379692888 
170.022675 0.0009272011875014145 
171.042892 0.011405139523763375 
176.033356 0.0010840547091663915 
179.04277 0.0027410671449043912 
184.787918 0.0005543468561744038 
185.033585 0.0035054394384869247 
199.048813 0.02692850379145077 
214.066803 0.019787511410331478 
219.057098 0.0011641665204480684 
227.068619 0.0005401407826718485 
227.368317 0.0006240869989391946 
232.057281 0.0030216228864410155 
233.064804 0.0007662601689193306 
234.072891 0.013625898862825909 
235.680283 0.000526037850078835 
237.284271 0.0005727567151360332 
242.072388 0.01035737658707338 
243.005585 0.0005706760456448077 
243.838654 0.0005605312304472037 
246.05954 0.0006707562770315323 
247.074051 0.0007140536974406618 
252.063431 0.005740225941247166 
253.071472 0.0006062723536880687 
254.079041 0.005487854416646985 
258.053467 0.0012007466340900374 
261.064972 0.0011985050761104653 
262.079193 0.003180871317357225 
272.069824 0.01403502326169802 
272.089203 0.0011406083433098172 
274.085052 0.027535215344074083 
275.080933 0.0065690930389579036 
280.070251 0.0008128248326533076 
282.085052 0.004556244918666751 
285.064331 0.0775004076672785 
285.073425 0.0007581059732976481 
300.075348 0.008424427082396376 
301.94812 0.0011682159912350086 
302.077545 0.003998297481341605 
302.091248 1.0 
302.230743 0.002270672965464633 
328.071381 0.040309748789910047 
416.121094 0.0005609236192700986 
471.597473 0.0006569909892329414 
500.809631 0.000600189533541587 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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+
PUBMED=n/a
SCANS=524
COMPOUND_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
ADDUCT=M-H
PRECURSOR_MZ=493.184
PARENT_MASS=494.1912764519908
INCHIKEY=IQVNEKKDSLOHHK-FNCQTZNRSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Maxis HD qTOF
FILE_NAME=Pesticide_mix8_BA8_01_8709.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058394
89.11972 0.004141215446733616 
101.833733 0.004693377506298098 
124.085495 0.006246333298823205 
126.103798 0.008178900507298891 
126.26416 0.0042792559616247365 
136.640427 0.003036891327604652 
139.751297 0.009697346171101219 
144.04361 0.006833005487110467 
145.025772 0.2411567795147876 
147.323715 0.006177313041377645 
151.09523 0.005452600338199261 
159.047073 0.029023018255858093 
164.045685 0.011146771577457984 
164.649521 0.005487110466922042 
169.018173 0.008558511923249473 
170.012665 0.008627532180695034 
176.892471 0.004969458536080339 
177.099213 0.01000793732960624 
183.041046 0.004865928149911999 
183.837372 0.0038651344169513754 
186.054199 0.011250301963626324 
189.015671 0.033026193187700593 
193.144608 0.0040031749318424955 
196.035873 0.008420471408358353 
196.092331 0.0072816371605066085 
198.056 0.016323290885875006 
200.059921 0.004382786347793077 
201.092148 0.0024502191393173897 
201.878967 0.005521620595644822 
202.112762 0.006522414328605446 
210.056259 0.004555336991406978 
213.318878 0.011595403250854126 
214.717926 0.005349069952030921 
220.06694 0.006349863684991545 
228.153992 0.003589053387169134 
232.991989 0.005418090209476482 
236.039032 0.005211029437139801 
236.907639 0.005521620595644822 
237.065659 0.5640335438451185 
237.109924 0.005797701625427063 
238.059921 0.05642406046174552 
240.099792 0.006349863684991545 
242.123978 0.02036097594644028 
247.111572 0.007074576388169928 
255.110855 0.03409600717810678 
263.066284 0.008627532180695034 
270.12851 0.0038996445456741555 
276.133179 0.3425475377023156 
277.581055 0.006211823170100424 
293.583496 0.006625944714773786 
294.121368 0.05318010836180419 
295.059784 0.0034165027435552335 
295.152466 0.005521620595644822 
295.711731 0.002760810297822411 
295.960846 0.00766124857645719 
296.138702 0.5195844980501777 
297.128998 0.0072126169030610485 
298.056061 0.010801670290230183 
299.002167 0.008316941022190013 
299.294128 0.005659661110535942 
307.038055 0.004382786347793077 
315.073853 0.011043241191289644 
329.025299 0.004486316733961417 
333.073486 0.005521620595644822 
334.14444 0.014804845222072678 
335.083801 0.014494254063567658 
346.505096 0.0034855230010007936 
347.147766 0.26276012009524796 
353.075592 0.01763467577734065 
354.307068 0.0031404217137729925 
355.090485 0.1447009697346171 
355.529327 0.0034165027435552335 
356.094025 0.008593022051972253 
363.093231 0.021327259550678122 
367.089539 0.00797183973496221 
368.085266 0.004382786347793077 
381.084442 0.07012458156468923 
383.099091 0.21399730820995963 
383.321564 0.005383580080753701 
396.104187 0.003520033129723574 
397.111755 0.005590640853090382 
399.064758 0.004244745832901957 
408.09671 0.004589847120129758 
413.008331 0.006142802912654864 
417.109436 0.010905200676398523 
437.118408 0.05518169582772544 
445.159729 0.003347482486109673 
473.183563 0.00997342720088346 
476.158478 0.005763191496704283 
491.175537 0.004348276219070297 
492.397064 0.005487110466922042 
492.930054 0.004175725575456397 
493.185791 1.0 
496.753967 0.0042102357041791764 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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+
PUBMED=n/a
SCANS=2310
COMPOUND_NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide
ADDUCT=M+Cl
PRECURSOR_MZ=541.087
PARENT_MASS=542.0942764519907
INCHIKEY=MIFOMMKAVSCNKQ-QNKGDIEWSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058398
71.895393 0.0005129801176478063 
73.349365 0.0008934172995404254 
87.959763 0.000492036461796231 
90.264709 0.000490190762971945 
90.7314 0.0005021497528006317 
101.281685 0.0005999612694047262 
102.034996 0.06155764112778534 
108.663437 0.0006080407573140218 
110.428177 0.0004921678991717074 
115.030533 0.0057783551021960864 
115.087296 0.0005566685955345756 
116.038315 0.06255543317051758 
116.050766 0.01056787302140577 
117.046097 0.08121007233375296 
117.816422 0.0005110755133690653 
126.035027 0.0011857185112850032 
131.061752 0.003571829154365275 
132.033112 0.0008512366397614391 
132.861572 0.0005354738462802996 
134.82634 0.0005783108286858877 
137.021103 0.0023135141221681936 
137.872452 0.0005686329654972848 
140.945663 0.0004955696399461761 
141.046204 0.027020089186080207 
141.22821 0.0006628071199916422 
145.027191 0.005285908816636722 
146.024963 0.0022363813448260084 
146.027466 0.0005261814199593675 
149.822754 0.0005452048419919396 
152.03212 0.0011151490391865266 
156.057266 0.0009034304124107249 
156.081192 0.0005231724202825969 
157.02739 0.0027821992729387766 
160.037659 0.0006751063860862219 
160.972153 0.0006814102724561443 
170.022675 0.000804455948503972 
171.042892 0.01129310230594751 
179.042786 0.0010652919999057414 
184.714676 0.0005442139373748732 
185.033585 0.002604339874300008 
192.054108 0.0005294779167679691 
199.04892 0.02040370573652286 
213.184265 0.0006298188653897642 
214.06691 0.017307679219320807 
232.057281 0.002707579630543649 
234.072998 0.012341591220318724 
242.07254 0.007059630157285438 
246.075104 0.000689359265575032 
247.055649 0.0008995737656056339 
250.032684 0.0005406250347538031 
252.063492 0.0035088102398517086 
254.078781 0.007217369395951757 
261.064972 0.0005605367484723808 
262.079224 0.002856635445010737 
272.069977 0.011497863983205257 
272.089203 0.0027238974937129493 
274.085022 0.02133316513712401 
275.080902 0.004110670183613481 
282.085022 0.0030741382564798097 
285.065491 0.05427755378424984 
285.073425 0.0009705331907767247 
300.075317 0.005901542229379363 
301.951843 0.0016707907193331515 
302.091248 1.0 
302.234497 0.0015234656205366447 
328.071411 0.04285718464960003 
328.081329 0.0006463752162537053 
360.349396 0.0005878038078345709 
505.110992 0.006195790300075817 
524.079529 0.0006274377959401446 
542.800659 0.0006000529652383152 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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
INCHI=InChI=1S/C50H75NO14/c1-12-26(2)45-29(5)18-19-49(65-45)24-36-21-35(64-49)17-16-28(4)44(27(3)14-13-15-34-25-58-47-43(53)30(6)20-37(48(54)61-36)50(34,47)55)62-41-23-39(57-11)46(32(8)60-41)63-40-22-38(56-10)42(31(7)59-40)51-33(9)52/h13-16,18-20,26-27,29,31-32,35-47,53,55H,12,17,21-25H2,1-11H3,(H,51,52)/b14-13+,28-16+,34-15+/t26-,27-,29-,31-,32-,35+,36-,37-,38+,39+,40-,41-,42+,43+,44-,45+,46-,47+,49+,50+/m0/s1
PUBMED=n/a
SCANS=2362
COMPOUND_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
ADDUCT=M-H
PRECURSOR_MZ=912.512
PARENT_MASS=913.5192764519907
INCHIKEY=ZKWQQXZUCOBISE-ACFNXTENSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058402
70.47287 0.005750980947116013 
73.087013 0.005397689183415442 
75.760612 0.005302734456293325 
79.055069 0.005753205793259798 
80.358246 0.006064182599642499 
80.787697 0.005694988578454027 
81.034363 0.07128396259807297 
83.013634 0.008707824017439072 
83.05011 0.04982956031285695 
84.021606 0.3816608536453765 
84.045303 0.008775912003836596 
85.029388 0.971758817630902 
85.030838 0.010547394089898417 
91.028076 0.0067754624106029565 
93.034653 0.009460911953263287 
93.187416 0.00610465623647382 
94.566277 0.006109439028992458 
94.621689 0.00613078895130139 
95.050278 0.010857569781575621 
97.029602 0.026975852339887516 
97.065895 0.1865703230602084 
104.260841 0.00583946107407246 
104.720558 0.005120698478092166 
104.912933 0.006157953713214456 
105.563446 0.006300525623403235 
107.050392 0.04062758315734403 
108.045898 0.06110419300170031 
109.029716 0.24765113136539216 
110.037659 0.006456177518594411 
110.061485 0.2830805903139905 
111.045517 0.041644052190260274 
111.491676 0.006805582272136722 
111.764076 0.006517733358678118 
112.961884 0.005937168250425078 
116.050995 0.008096822956794699 
116.87986 0.007398116309543532 
121.029892 0.027613539254828443 
123.045479 0.027910286872040807 
124.077194 0.015154225432096612 
125.060982 0.008465541485634564 
126.056526 0.011016807585298863 
134.061539 0.02775720179622444 
135.045639 0.13973429393137726 
136.291138 0.005893807629594106 
137.06105 0.04772524196468588 
139.31134 0.005918481187949602 
141.987381 0.006701002337882025 
143.050491 0.0074408597490517505 
148.077057 0.006681635436194794 
149.031845 0.006727539706151633 
152.072144 0.3166882547890308 
156.018463 0.006729414398046823 
157.066147 0.007119059132754937 
161.060837 0.01295354531106945 
171.081696 0.00866541845507259 
172.485855 0.006127521176091032 
173.060883 0.010536201062737062 
176.072098 0.11147668614378516 
179.071793 0.015263041157954398 
179.087128 0.014730154886166457 
179.653946 0.00627064826821293 
183.082535 0.00853441151257793 
184.098236 0.05039873894022758 
194.082687 0.05394208047713302 
195.639084 0.0060282492489863535 
197.097397 0.05196243514461351 
199.11348 0.009196879633779484 
200.535538 0.006449297941317523 
201.075348 0.007058530562846056 
212.991776 0.006790743390678817 
213.316483 0.007096825682870472 
223.076492 0.03370663392771505 
223.30658 0.00664646231747831 
225.092926 0.009379399955007193 
225.331772 0.006852573077211492 
227.071915 0.0070774383342198195 
240.742783 0.006385378289401404 
242.095718 0.007587743055499847 
258.147888 0.008081090324279549 
258.480652 0.006556458992196015 
258.561493 0.006341016972751449 
270.13501 1.0 
282.749084 0.0069838525045123594 
287.557251 0.007432820744125212 
296.151581 0.008842002002703056 
312.016205 0.0063441280697562885 
337.144226 0.0075611634539826484 
401.914062 0.006525036652395692 
409.374512 0.008594474813619916 
410.833832 0.006781647829097091 
454.168488 0.006736176807080264 
455.281403 0.011296071843397131 
456.001007 0.007079378429611544 
488.266815 0.006373974096002092 
541.56134 0.007950643340628678 
547.305908 0.009207061049657758 
565.317749 0.046726560796616814 
647.052856 0.007245971302960282 
689.169434 0.008089151807472642 
756.464966 0.007182596620656581 
888.729492 0.007038566915638488 
894.499878 0.010314209162139773 
916.670166 0.008814190772986877 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
SMILES=CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O
INCHI=InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+
PUBMED=n/a
SCANS=2598
COMPOUND_NAME=Pesticide4_Doramectin_C50H74O14_Dectomax
ADDUCT=M-H
PRECURSOR_MZ=897.501
PARENT_MASS=898.5082764519907
INCHIKEY=QLFZZSKTJWDQOS-LHBWCTOLSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058406
76.13636 0.007049979274345658 
76.621513 0.007884552479367559 
76.872787 0.007363862171672522 
77.398262 0.007460248365645824 
81.034142 0.16083148426621163 
83.049698 0.18064304379870286 
84.021187 0.6257152059126659 
85.028969 0.7694858129342291 
93.034233 0.035896806167692766 
93.816032 0.007434724445207269 
94.214645 0.0073130808794520125 
95.996712 0.007546404156626273 
97.029152 0.042299514202656784 
97.065643 0.2983870933314225 
105.196877 0.00808009253564133 
107.050125 0.0513600006444263 
107.454697 0.0071699978799063995 
109.029388 0.6617359760781912 
109.065605 0.009593536826142585 
109.225677 0.007321892855497558 
110.037384 0.01645756842527319 
111.045158 0.06352946527090847 
116.51963 0.007440687108497631 
121.029579 0.013002079702546394 
122.037361 0.010242322260580474 
123.045151 0.03089952658568888 
123.081734 0.011361599725124773 
125.06102 0.05686438691000457 
130.584534 0.007476597993273287 
131.050385 0.009124310796397996 
133.421173 0.007685366848593793 
134.669479 0.0074500229707601204 
135.045273 0.07592542599189495 
137.061081 0.014638458545116207 
147.081818 0.009315183351391683 
149.097015 0.013541286810950388 
153.055695 0.051541867148987806 
154.536911 0.008066083331581422 
156.815796 0.008565442487039892 
157.065689 0.009199765627004461 
157.10257 0.009573697380241332 
160.865204 0.007633666043337509 
171.081696 0.014066644619925513 
173.060883 0.01083949850946619 
173.36795 0.008549128666696253 
179.03656 0.007194818004360508 
180.014236 0.009341003759961195 
185.061081 0.01325252721278217 
186.216263 0.0076494851118205165 
197.097488 0.03707478570305954 
211.112854 0.010303752890097714 
214.063904 0.010335349406554712 
216.276138 0.0083568260446588 
220.429779 0.008173366211489638 
223.077286 0.03326592343871876 
224.084885 0.008750367375772533 
227.071915 0.011708033626818052 
229.108063 1.0 
236.708115 0.007806793864887542 
243.906433 0.007280739765265663 
248.640686 0.008475229678947196 
255.1241 0.010383436296189992 
271.133911 0.009022571618184127 
272.887085 0.008742309167614393 
279.080383 0.007425818352227069 
301.159637 0.01259227203940751 
317.156219 0.017864720963469652 
318.410889 0.009494285489974602 
345.150574 0.027130543087116356 
357.796906 0.008716699467989055 
358.608765 0.008015649345451077 
361.62619 0.008465813864369185 
371.306854 0.008932826065123974 
421.714478 0.008535640019212568 
443.222168 0.07902059820344631 
462.65155 0.008590432518693271 
476.221344 0.008615990581595288 
481.296295 0.011233319680507269 
531.271179 0.00857318253711025 
537.303955 0.030057058420426667 
545.645874 0.009729963355335552 
555.310364 0.0725098243726843 
591.335022 0.10804970389002343 
599.100098 0.008361237873198906 
631.967163 0.009753422543729068 
639.232422 0.008610077057797705 
771.02417 0.008714057534537325 
853.510193 0.00901469581702403 
861.477173 0.016628742307208587 
879.491089 0.016320114933900842 
909.375793 0.010474457006123953 
925.132751 0.010936964953516483 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
SMILES=CC1C=CC=C2COC3C2(C(C=C(C3O)C)C(=O)OC4CC(CC=C(C1OC5CC(C(C(O5)C)OC6CC(C(C(O6)C)O)OC)OC)C)OC7(C4)C=CC(C(O7)C8CCCCC8)C)O
INCHI=InChI=1S/C50H74O14/c1-27-13-12-16-34-26-57-47-42(51)30(4)21-37(50(34,47)54)48(53)60-36-22-35(63-49(25-36)20-19-29(3)45(64-49)33-14-10-9-11-15-33)18-17-28(2)44(27)61-41-24-39(56-8)46(32(6)59-41)62-40-23-38(55-7)43(52)31(5)58-40/h12-13,16-17,19-21,27,29,31-33,35-47,51-52,54H,9-11,14-15,18,22-26H2,1-8H3/b13-12+,28-17+,34-16+
PUBMED=n/a
SCANS=2594
COMPOUND_NAME=Pesticide4_Doramectin_C50H74O14_Dectomax
ADDUCT=M+FA-H
PRECURSOR_MZ=943.506
PARENT_MASS=944.5132764519907
INCHIKEY=QLFZZSKTJWDQOS-LHBWCTOLSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix4_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058411
71.138313 0.005733461616240977 
76.037209 0.005966013931181024 
76.249123 0.007068163734833925 
81.034187 0.05045286517398252 
81.988342 0.006547029125236925 
82.106247 0.007524627726885681 
83.049904 0.08161369062770174 
84.021385 0.43101544175429307 
85.029182 0.4574757121869096 
85.047203 0.00705300200100029 
93.034447 0.015301822842877634 
97.029381 0.046010457814604826 
97.065895 0.15827315967875205 
107.050392 0.032816258695491436 
109.029686 0.12765232986300698 
109.066147 0.026519234116933438 
111.045464 0.04450688392216987 
115.481522 0.0065640331218420125 
123.045479 0.026667459600359922 
123.082062 0.0090483349261968 
123.823257 0.0068471702554480296 
125.060989 0.037333068717483445 
130.68013 0.007754299821530099 
131.050751 0.007191878960673761 
135.04541 0.0579912936845527 
137.061081 0.016036329943068472 
141.225861 0.006315704055449705 
149.097458 0.010774673482811841 
153.056046 0.04866545044714351 
171.081696 0.012618472864439024 
172.005554 0.006450891555050788 
179.087128 0.009238494064233306 
185.061081 0.011891385474966121 
190.897446 0.007480017931667858 
192.492752 0.006771256058830407 
197.097488 0.012158692384344773 
203.647293 0.0072496196195523145 
211.224182 0.0065008043668943055 
219.348831 0.007096338825962645 
223.077286 0.008838827094530566 
224.125473 0.006951323576784913 
229.108124 1.0 
229.114761 0.012162452899335869 
243.139542 0.007384831053927248 
251.144592 0.009474872345855753 
255.1241 0.009803234995583965 
288.51828 0.007617569831823692 
293.742218 0.006646284049836493 
300.605194 0.007917234560883415 
315.902252 0.007222372704196037 
345.150574 0.010652930005025305 
361.056122 0.007751320391827446 
395.338928 0.00787063543546869 
443.222931 0.07014339670805789 
482.832367 0.007395208380960493 
490.82251 0.007485629863674352 
508.925049 0.008144642894010143 
529.027832 0.008703969620411882 
537.301025 0.01586451110219732 
555.31073 0.07001400761494898 
573.323059 0.008852425216628003 
591.331604 0.015953366183090557 
683.557922 0.007934470065320349 
861.477173 0.011157296357092804 
879.491089 0.010105893934876244 
925.386414 0.008215770573970141 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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)
PUBMED=n/a
SCANS=1108
COMPOUND_NAME=Pesticide2_Thidiazuron_C9H8N4OS_1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea
ADDUCT=M-H
PRECURSOR_MZ=219.035
PARENT_MASS=220.04227645199074
INCHIKEY=HFCYZXMHUIHAQI-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix2_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058414
70.966415 0.0005354411710149436 
70.96727 0.0006035779467765583 
70.982864 0.21459129705446658 
70.984001 0.0010553964557299515 
71.990715 0.05009405124627661 
72.840889 0.0004737626314129221 
74.862152 0.0004307465261330735 
74.927628 0.000599161405009645 
76.529305 0.0004359484818548119 
77.040993 0.00048097381736890443 
79.420654 0.0004525466605476682 
81.686508 0.00045101473504211616 
81.870117 0.00045041701292755746 
82.306442 0.0004493905185918213 
82.470482 0.0004476566606627626 
82.64534 0.00046646703870087717 
83.010712 0.00048590476576784654 
89.071709 0.00045604815001424156 
99.851089 0.0004795844612862166 
99.96949 0.0010865009220959647 
99.97139 0.001988087843161444 
99.994621 0.004779037572393528 
99.997467 1.0 
100.024132 0.003978944359241079 
123.171402 0.0005767152614145413 
148.448563 0.0005046586179935876 
150.592316 0.0005009104010346427 
151.253571 0.0012813521148369285 
151.256226 0.0006442612989440257 
159.746078 0.0004624716577289733 
163.01178 0.0005543679834469694 
174.124893 0.00046351836710794745 
184.406021 0.0005223288771693755 
188.195007 0.000547113257341988 
193.857025 0.0006096662553997982 
203.147064 0.0005487274071682793 
203.974197 0.0004955189529160056 
214.034058 0.00047300760824151765 
217.710876 0.00046562526258001156 
218.988602 0.0005532727142395329 
227.456863 0.00047964180549786876 
229.885483 0.0005868239947651052 
231.067001 0.00043260715789843017 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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)
PUBMED=n/a
SCANS=1104
COMPOUND_NAME=Pesticide2_Thidiazuron_C9H8N4OS_1-Phenyl-3-(1,2,3-thiadiazol-5-yl)urea
ADDUCT=M+Cl
PRECURSOR_MZ=255.011
PARENT_MASS=256.01827645199074
INCHIKEY=HFCYZXMHUIHAQI-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix2_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058418
70.967255 0.00030683329386732024 
70.983131 0.10895067119701443 
70.999161 0.00031940762016376096 
71.990852 0.016858183869080376 
73.249466 0.00025451798201971815 
74.92746 0.0002634136483484654 
76.170654 0.00024299066050242297 
77.968903 0.0002795476166434579 
78.958755 0.001160451334573609 
84.604546 0.00025682239269202915 
85.970383 0.0002717870100818805 
87.211952 0.0002692893859299282 
92.995651 0.0017498137495905977 
99.123253 0.0003273437285356208 
99.969475 0.0013527063720603799 
99.971375 0.00292791594692809 
99.994843 0.004415683660402162 
99.997452 1.0 
100.017372 0.0003213526291093411 
100.024452 0.00406870021732301 
104.995972 0.0012647350021946194 
116.50045 0.0002793179153567649 
128.99617 0.00041058070900685124 
138.727417 0.00028337562372862473 
142.992783 0.00039056529560519137 
151.254868 0.00044089293065225873 
158.934753 0.0003931911186765443 
158.951324 0.001992744422703726 
160.492691 0.0002743771716816131 
163.719818 0.00031176015596279174 
164.981262 0.00028550542594552443 
166.992935 0.0006290646062942127 
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186.929916 0.004277358937135854 
186.939606 0.002033147837665014 
194.987747 0.003021742187801482 
214.258453 0.0003192035060435582 
214.994339 0.002215486269615106 
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219.034668 0.06293168272676433 
232.989594 0.00031862765362891996 
234.932907 0.0004953783405113352 
235.000381 0.0013057449487885032 
239.220108 0.0002905575716147719 
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254.986572 0.004904673313652314 
255.007004 0.00041820956960953603 
255.233124 0.0004778271734417646 
276.586243 0.00029654647294602573 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
SMILES=COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC
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)
PUBMED=n/a
SCANS=1225
COMPOUND_NAME=Pesticide2_Thiophanate-methyl_C12H14N4O4S2_
ADDUCT=M-H
PRECURSOR_MZ=341.039
PARENT_MASS=342.04627645199076
INCHIKEY=QGHREAKMXXNCOA-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix2_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058421
72.178375 0.0007695421286056785 
72.335236 0.0007307022961187636 
72.546654 0.000828588173886224 
73.379143 0.0006707597799170858 
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90.480217 0.0008566180404287097 
92.93679 0.0008128123159573564 
92.995667 0.0014807901033309092 
93.801537 0.0007219067148156425 
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101.040131 0.0007710029895207039 
104.694832 0.0008433358051572655 
108.955154 0.000898650764618942 
108.991028 0.0011086624474259672 
116.99614 0.0010275753351290582 
117.045967 0.04039956214783335 
132.056808 0.09868266762706263 
132.059692 0.0014450479257712987 
134.816635 0.0007801516848071385 
139.22435 0.0008216074283788523 
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148.967926 0.0008026851262117079 
148.97052 0.0018620710690348925 
149.013214 0.0029436808145985524 
149.017975 1.0 
149.067139 0.0032934347742502317 
157.052063 0.0035787823160206107 
158.036316 0.4665685639691534 
158.776672 0.0008557154714842545 
161.693207 0.0009230440032113908 
166.992462 0.0018126033837143544 
168.729401 0.000994270637417186 
168.990601 0.001340564368535513 
170.987701 0.0015449006440957066 
174.01329 0.02303213340386842 
188.997131 0.0014248171594661125 
189.014999 0.0009598944734501785 
190.062637 0.15948191583046376 
204.990021 0.0017653888795786921 
209.003235 0.001025571196704249 
212.734634 0.0009593021683453178 
212.997543 0.0011267377751486814 
214.994415 0.000914037225325725 
216.989777 0.03859562697103831 
224.050552 0.004823999857157647 
228.98967 0.0010604115099229396 
230.986237 0.0017141249702445126 
231.948257 0.0008095653158269247 
232.984573 0.0018760599268509437 
236.995895 0.030452076529872425 
238.145477 0.00099224006995432 
240.98996 0.004038642464069023 
250.693909 0.0009310886257532752 
252.81572 0.0008137359973859208 
252.99025 0.003822608042905231 
254.986771 0.005011239614604286 
257.001984 0.008507549726633845 
257.872925 0.0008790933866312529 
260.978882 0.004935069996996628 
260.99588 0.001891267328582971 
272.978882 0.0014952739156652022 
272.996002 0.0015554030775000633 
273.016327 0.0008987153498600761 
277.007812 0.0012451131547638445 
280.984863 0.0036480772962889088 
296.905792 0.0009541652678017882 
300.991516 0.0060765580604122274 
301.009552 0.0008618909166435602 
308.893799 0.0008887321118977671 
320.97937 0.003537423139003945 
320.997101 0.00410855828972865 
333.508148 0.0008452590935291534 
340.987061 0.0009875642670886175 
341.003479 0.004232136016025887 
341.022888 0.0011524005376445249 
343.338928 0.0009433713360716255 
364.669678 0.0009844009328630532 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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+
PUBMED=n/a
SCANS=1994
COMPOUND_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
ADDUCT=M-H
PRECURSOR_MZ=493.184
PARENT_MASS=494.1912764519908
INCHIKEY=IQVNEKKDSLOHHK-FNCQTZNRSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix8_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058426
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237.064941 1.0 
237.160233 0.0019288441190239178 
237.167175 0.0005660259981228768 
237.959915 0.0002896140979191371 
238.059998 0.17378414210559653 
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492.886322 0.0004405705605430201 
493.010895 0.00040007974983652573 
493.153717 0.0012804838750438566 
493.182373 0.354227542160057 
493.473297 0.00031034269214556663 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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+
PUBMED=n/a
SCANS=2000
COMPOUND_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
ADDUCT=M+Cl
PRECURSOR_MZ=529.16
PARENT_MASS=530.1672764519907
INCHIKEY=IQVNEKKDSLOHHK-FNCQTZNRSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix8_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058430
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401.193024 0.018994642469444885 
404.996704 0.023896089776053734 
421.150574 0.02198434572320613 
448.982819 0.02051339942845536 
480.024628 0.026244246268827376 
493.182983 1.0 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
SMILES=CN=C(NCC1=CN=C(S1)Cl)N[N+](=O)[O-]
INCHI=InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11)
PUBMED=n/a
SCANS=779
COMPOUND_NAME=Pesticide5_Clothianidin_C6H8ClN5O2S_[C(E)]-N-[(2-Chloro-5-thiazolyl)methyl]-N?-methyl-N?-nitroguanidine
ADDUCT=M-H
PRECURSOR_MZ=248.002
PARENT_MASS=249.00927645199076
INCHIKEY=PGOOBECODWQEAB-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix5_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058433
70.484657 0.004086148951070888 
72.398056 0.003690978720930855 
78.642494 0.004200054092681119 
85.999237 0.029396042150004874 
91.125984 0.004138118502429443 
92.024948 0.016013407078250507 
95.024803 0.13564472804412708 
96.684891 0.00419154625888018 
97.85347 0.004754862505517408 
98.338676 0.004009405081859077 
101.092239 0.0039896766930743325 
105.757645 0.003910520106131476 
110.012215 0.00558535687805005 
110.981178 0.004072255431505613 
111.002266 0.5162985299747765 
111.230286 0.004441214040167253 
113.017715 0.005209576509645116 
117.949081 0.004377784998883141 
117.952423 0.1383606644579899 
119.036331 0.014910210779191744 
122.036064 0.08743891900419223 
122.98951 0.009239713673738987 
125.005295 0.008094186812422405 
125.989098 0.007181225997951779 
131.537354 0.003989945547448028 
132.044296 0.01826772944972179 
133.052109 0.01749229726843334 
134.311462 0.004169359659652402 
135.997314 0.021801534345790984 
137.005539 0.008837678651275386 
138.013092 0.025883293108305283 
139.02092 0.007387640260504531 
139.026398 0.111014492723212 
141.012787 0.009586509864815511 
146.851135 0.004525391557849449 
148.993027 0.031224406415269773 
150.000793 0.42799417009217205 
150.00386 0.005099186551279971 
151.00824 0.1386299380864754 
157.192734 0.004204344690808511 
157.412628 0.004410934773460248 
157.710434 0.00431680843025278 
159.424927 0.004257983922900765 
163.008438 0.007625656338443114 
164.016418 0.005395847627533037 
165.024124 1.0 
166.03212 0.14932406968400716 
167.17746 0.004117912652524127 
168.023834 0.1096905706076582 
178.615234 0.004442906672897434 
182.853668 0.0042707770266420895 
184.017212 0.004048100378577843 
193.427109 0.0038760608977025657 
195.022217 0.09194658341444417 
202.129517 0.004267253647154707 
212.025177 0.07088666958578235 
214.537796 0.004628396638953113 
243.049667 0.005117397308228966 
248.002258 0.2646512290114243 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
SMILES=CC1=NN(C(=O)N1C(F)F)C2=CC(=C(C=C2Cl)Cl)NS(=O)(=O)C
INCHI=InChI=1S/C11H10Cl2F2N4O3S/c1-5-16-19(11(20)18(5)10(14)15)9-4-8(17-23(2,21)22)6(12)3-7(9)13/h3-4,10,17H,1-2H3
PUBMED=n/a
SCANS=1395
COMPOUND_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
ADDUCT=M-H
PRECURSOR_MZ=384.975
PARENT_MASS=385.9822764519908
INCHIKEY=OORLZFUTLGXMEF-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix5_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058436
71.004745 0.0010126387285840442 
73.66246 0.0006168711551698792 
74.997383 0.0006133327129357936 
76.968925 0.0009285049745238616 
76.96994 0.023589147188160672 
79.957123 0.0006535257396552816 
80.656296 0.0006240518670590255 
85.523643 0.0008461987108990649 
85.672501 0.0077290532996299325 
86.999954 0.0010485114011124944 
88.718575 0.0006973944174318084 
91.011246 0.0057829071780056175 
91.927246 0.0013834292543350732 
100.006767 0.0013680097191965171 
101.014656 0.0010330184504403637 
102.634399 0.0006902008162363632 
105.814651 0.0006380082576129012 
106.034904 0.0006783251286975161 
108.117287 0.0006550391347376335 
108.903709 0.0012462581275879169 
114.249596 0.0007213985301809109 
115.188377 0.0006477616639451286 
121.047569 0.0006343961621478309 
125.399612 0.0006995662958939841 
126.009872 0.0013757288121923443 
128.026886 0.002892747034302084 
130.816605 0.0006371492475155663 
137.724014 0.000698780226178696 
140.025665 0.0025487212500937438 
148.033096 0.009085975717518647 
148.244263 0.0006515173831437137 
148.991714 0.0007471432341603537 
150.870178 0.0007358950837205191 
153.022903 0.0008203115710649264 
161.98671 0.0015498579270170417 
162.994598 0.0013297479506049212 
164.986404 0.001018077779847797 
166.98233 0.006980267777202592 
171.960571 0.017545918237321646 
174.011169 0.0013483181796368376 
177.010529 0.0010365989463825076 
177.981766 0.000836342962328914 
178.018372 0.0011369146055022815 
179.997604 0.0008616634477157844 
183.921921 0.0007781250965949846 
184.039093 0.0025880948255743194 
187.764847 0.0007022312350576189 
189.981964 0.013172007240282583 
196.955811 0.003518157030767643 
196.968262 0.0007676264268915329 
198.947662 0.13422350952684287 
199.955612 0.041204409676230944 
199.960312 0.0009417297631036323 
200.963211 0.009059503331626024 
201.951065 0.0027709598040176336 
202.981277 0.0008106813556124172 
203.997116 0.004545041119888115 
207.971817 0.0009808829135279568 
208.980331 0.004627999808406643 
209.987717 0.00321251976978872 
211.967926 0.00256484940026109 
212.963379 0.00546230287406459 
212.987335 0.0009151852090414304 
213.994827 0.004130524233366549 
216.384766 0.0008576347364475222 
219.961761 0.0028326037313505916 
220.015915 0.0008771861566682608 
221.023911 0.010971283820257208 
223.943344 0.000683615863832715 
225.958694 0.05228378978474091 
230.209122 0.0007639862956616391 
231.000473 0.020935852886347854 
231.006332 0.0009091097109184675 
231.008835 0.0012232436406363065 
238.966034 0.0007525000789790397 
239.973953 0.07191195147810019 
244.956665 0.014104734265790836 
250.516235 0.000775792903637482 
250.521881 0.0008007730993923692 
255.99646 0.005466550525327699 
257.000641 0.004824427667273014 
257.97522 0.0006759561685488737 
260.994995 0.0008253283637057464 
266.984589 0.005922032371735394 
270.013031 0.003070683425550562 
271.02063 0.001450069719788936 
278.978668 0.004337032126678366 
286.991455 0.00253153914632447 
298.729218 0.0007216693838254212 
299.00119 0.022420047559553753 
301.030762 0.0012257625801871423 
305.989655 0.12841769857936872 
306.439484 0.0006332993233834949 
306.997375 0.5469227643381627 
323.142273 0.0006199217638558948 
334.979034 0.033598795814457585 
358.147003 0.0008875477958826405 
364.968658 0.0066894378984191484 
384.776031 0.0013127628097950553 
384.974792 1.0 
385.179077 0.002505494424177111 
388.620514 0.0007567461860605067 
409.127106 0.0007525563880844502 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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
PUBMED=n/a
SCANS=1667
COMPOUND_NAME=Pesticide5_Ethiprole_C13H9Cl2F3N4OS_1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)-
ADDUCT=M-H
PRECURSOR_MZ=394.975
PARENT_MASS=395.9822764519908
INCHIKEY=FNELVJVBIYMIMC-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix5_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058442
71.453072 0.003440750867123724 
71.554443 0.0025402052384224847 
76.006546 0.0013773088843546367 
77.014259 0.002456655822634127 
78.126572 0.0012939681683673398 
82.617233 0.0029622496939708228 
85.965149 0.0013671400079242973 
87.434921 0.0014671668717079489 
88.006538 0.002520527370192008 
101.750778 0.0016422647218892453 
102.94899 0.0026299878499218246 
103.031525 0.0013438492384386879 
108.713425 0.001273559744307299 
113.014847 0.007457782185614893 
122.513794 0.0014729778567458291 
126.021278 0.0013625274431069288 
143.005447 0.002688186441043524 
144.991501 0.001464611368399571 
146.938934 0.005625959026850756 
148.799133 0.00162992951579566 
148.991287 0.0032382175465924703 
150.003845 0.02798100329573252 
155.318848 0.0013694839248328183 
162.156479 0.0013391280470307807 
163.008911 0.0019541374934543532 
163.011902 0.028981994257019403 
169.562042 0.0013938202246502136 
170.010071 0.1735349109742758 
176.104843 0.0013369220516506962 
180.998169 0.001523675657353738 
182.010025 0.07206178324277177 
182.013519 0.0019759519683360933 
183.017914 0.39840529265979946 
183.432541 0.0015329460126322363 
186.929932 0.0016419345655371022 
190.928696 0.005734478219185536 
198.988266 0.002718575142164936 
206.628464 0.0014416856096929986 
208.958923 0.009424264614378055 
210.782974 0.001638336846131891 
212.949738 0.008877783329919325 
214.990036 0.006247600465429296 
216.979263 0.008361842353343297 
217.986984 0.31041753864408683 
218.009903 0.002113841808780511 
218.994827 0.06161208840704218 
219.781616 0.0017380715087356126 
221.305435 0.0013435622761848592 
223.983871 0.0031486643764520716 
226.98996 0.0025850538846737764 
229.95256 0.001599077655156875 
233.981323 0.047877999269318045 
234.947571 0.0022679375307438757 
235.955963 0.0018648749205845937 
238.043655 0.001467945326290438 
239.777512 0.0014997748258061452 
242.984955 0.009201347567143312 
243.989532 0.11685248293369352 
245.981659 0.019071417195199485 
246.551804 0.0014512822723792697 
246.989456 0.04175013860403837 
249.295547 0.001741858255583876 
249.958633 0.9715319786120612 
250.620621 0.0016540753986261998 
253.986771 0.01529759962110517 
255.990158 0.0015257659695992953 
261.958527 0.37848837954033604 
261.966583 0.0027538815460984877 
262.952698 0.002641337826104045 
265.136108 0.0014662951865313661 
267.989624 0.07473199113678632 
271.984894 0.016789163414051757 
275.9505 0.0017251228194907933 
277.953857 0.4090826208162464 
278.962097 0.026712717498146746 
281.99295 0.06943050983623375 
283.000824 0.017412005731813448 
287.962372 0.047838301830109765 
289.514435 0.0014709791714040382 
303.957458 0.026548852230468517 
313.964783 0.28699476994192974 
313.975311 0.002938267178662248 
317.959991 0.002984418488289765 
317.96936 0.11006806980081855 
329.960754 1.0 
330.967926 0.8523049709254491 
336.439178 0.001785406056295793 
348.934143 0.0016916097155518877 
358.998749 0.003219633855645755 
365.936249 0.01722800264420595 
366.944489 0.005601947002895686 
371.084625 0.0016089084636377341 
401.606567 0.0017106823327913616 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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
PUBMED=n/a
SCANS=1661
COMPOUND_NAME=Pesticide5_Ethiprole_C13H9Cl2F3N4OS_1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)-
ADDUCT=M+Cl
PRECURSOR_MZ=430.952
PARENT_MASS=431.9592764519908
INCHIKEY=FNELVJVBIYMIMC-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix5_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058444
70.720016 0.0038877080518742797 
71.388535 0.003765363324250746 
72.030617 0.0036423577386380723 
73.205994 0.003639367160119971 
75.224472 0.0035398120051203102 
75.586723 0.003968400104564129 
76.949249 0.0066904991048977345 
79.195114 0.003940850023860138 
82.96183 0.004175719768134201 
82.963089 0.00444045342116297 
88.006561 0.008345785330160444 
92.669525 0.004225855662627566 
92.995735 0.007502813592226077 
96.987022 0.0043071497127461535 
106.846352 0.004321867061545669 
108.990837 0.007130262345687583 
109.422478 0.004455209891861809 
111.576317 0.004455740601624552 
112.957626 0.0046126357673583 
112.985817 0.008458843773019678 
118.995392 0.00504495123685957 
120.939651 0.011090244298458393 
120.962364 0.0077040932128122006 
128.386642 0.0041529201167341875 
129.66655 0.004395941509142816 
132.990982 0.007989600911723044 
133.349945 0.004813275829938107 
136.985779 0.007182914291131764 
144.332199 0.005180880606091139 
146.961456 0.04311928437515991 
146.96431 0.00407957046515567 
147.60434 0.005042625400594461 
148.95726 0.025520973001748156 
150.00386 0.010945331591655654 
158.951523 0.008183221259045729 
164.927658 0.018673438491420464 
170.010132 0.23111744285328376 
174.956207 0.1333189422076915 
182.010071 0.022572858208105624 
183.01799 0.16768453228853827 
185.046173 0.004673631873177516 
192.989609 0.005113541154672005 
194.987946 0.007018001128943518 
196.98732 0.005685604008979187 
204.990173 0.005679465590031659 
205.51944 0.004487692886108798 
210.537231 0.004485640154212256 
217.987015 0.09144810657924958 
218.582809 0.004374124259155609 
218.988754 0.0072280851317028045 
218.994904 0.03186108133431127 
228.989822 0.02084450124933507 
233.98201 0.054856400850317406 
234.982651 0.004961040436884481 
238.897766 0.028848140804564645 
240.990128 0.00819381222487952 
243.989609 0.05920922732265452 
244.98494 0.00585452538873381 
245.003128 0.004439736774482226 
246.98938 0.0328217190263477 
246.999268 0.034179737474220935 
249.95874 0.558719888727265 
249.966202 0.008185179841971708 
250.897461 0.07885360317754363 
256.984741 0.008109257982634262 
258.999817 0.008445550438506892 
261.952545 0.0074499710639796815 
261.958527 0.0700003676658835 
262.994202 0.00508713383454829 
264.989838 0.01034316696186067 
266.987549 0.00913285734493588 
267.005127 0.017194416440527566 
267.989685 0.028243855671354467 
276.990509 0.007592984061110515 
277.953918 0.21657163436669083 
278.915771 0.006560986298370331 
278.962158 0.009503755240602617 
278.986481 0.018314871686405988 
281.992676 0.03114499208351167 
283.000732 0.024785823097010204 
284.97995 0.006229531845449774 
287.962646 0.03363198193690372 
294.887939 0.05561497174904133 
294.981598 0.008617145131123655 
300.99118 0.007764450141435281 
302.98703 0.03072848405734208 
303.006073 0.006323538151825053 
303.957611 0.016882470055427715 
306.982147 0.02188708533202483 
307.0 0.007417750333704755 
310.995392 0.021302714629180135 
313.964844 0.20927215274613725 
314.987091 0.00708001217005872 
317.969513 0.1048106143729663 
321.985626 0.005219619004173442 
322.994995 0.007442646484784848 
326.987823 0.009801200437455696 
329.949493 0.009793240552634908 
329.960846 0.8205407722782881 
330.968018 1.0 
330.983734 0.02844794922530912 
331.002289 0.01769063491767558 
340.984314 0.024003160242147673 
342.981903 0.008458121706140683 
342.999969 0.007223669002963577 
346.993286 0.006435620400477441 
350.987549 0.048426166184769893 
351.006866 0.006073858483796328 
358.998932 0.05967681685846674 
365.938202 0.008522778552929244 
366.942902 0.004600021506255005 
370.977966 0.00708563460390386 
370.992889 0.033999918703373065 
371.01355 0.009844110547609008 
377.649384 0.004917416396496388 
390.980469 0.0753938955715346 
391.000275 0.03185158277325808 
394.975861 0.05313200135980969 
410.987671 0.030580275501886 
411.005737 0.007930550999805231 
413.00473 0.0056309512614535605 
426.910217 0.005483359428086576 
430.978149 0.005785255623197845 
430.995117 0.03746632024152886 
431.014221 0.008326180028806703 
431.031189 0.004807570874526615 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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
PUBMED=n/a
SCANS=2023
COMPOUND_NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile
ADDUCT=M-H
PRECURSOR_MZ=434.931
PARENT_MASS=435.93827645199076
INCHIKEY=ZOCSXAVNDGMNBV-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix5_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058449
71.129341 0.0010032100773266167 
71.452934 0.0018839784905266873 
75.572845 0.0013100256385060883 
76.298401 0.0011714123889111708 
77.013947 0.0014213675190027754 
84.990173 0.018228029294274303 
95.978416 0.0012713630821555195 
98.352539 0.0015088232005839603 
101.640862 0.000995295053374617 
101.83432 0.0011852927271589688 
113.014572 0.007691263556222226 
117.713699 0.0012053595958481061 
125.541924 0.0012184476922336483 
135.915359 0.0013136421768886464 
143.005051 0.006670338644859063 
148.259247 0.001125105406638538 
148.991302 0.004981476003882374 
150.003387 0.011900998467906246 
150.799454 0.0012370567907528918 
159.610291 0.0012150138921277654 
162.003342 0.0012689085235749924 
163.011459 0.023326065246338217 
165.581512 0.0011877692193541143 
170.010071 0.06402156161262894 
176.897781 0.001305699203279162 
176.901688 0.001467189455216338 
181.369476 0.0010933356428376622 
182.010025 0.052509954598687694 
183.017914 0.2899278712720389 
190.975647 0.0013326542271028187 
196.294159 0.0014148425843774565 
208.958221 0.011239802752955897 
210.379364 0.0011688798720100107 
212.761246 0.0011468658004267402 
212.949707 0.008885895111738566 
214.990051 0.001582185850592784 
216.978516 0.007050243249963903 
217.987015 0.10158214749811496 
218.009918 0.004854784985481206 
228.944611 0.0014602118109508606 
229.993103 0.0013604543841143535 
231.597794 0.001166252852614185 
233.981308 0.01756711533216755 
240.944855 0.0013763205284520238 
242.98497 0.005903623983283333 
243.989548 0.11373564564516388 
244.921265 0.002248071847977797 
245.981796 0.001371730639276146 
246.243652 0.0011595450543853175 
249.852798 0.0014446325581954985 
249.958649 0.874717982449104 
253.98671 0.029542806378643736 
255.990173 0.002084421950459628 
260.951019 0.0011790494200503746 
262.952698 0.0021181298930742945 
267.989655 0.057697563890715994 
267.996948 0.002379742923090498 
271.440125 0.001302953366403029 
271.984955 0.0015162341275889175 
272.251099 0.001194223089086038 
275.961395 0.0022266842001828885 
276.945679 0.0012072725823400125 
277.953857 0.35581740009304863 
278.996368 0.005411931180113263 
280.957153 0.02816911988834165 
281.992981 0.12480886528804967 
283.000671 0.0014668408988818122 
285.654175 0.0011315041290327755 
287.962341 0.03447059342563329 
303.957581 0.002239048487558757 
305.026031 0.0012859434158150578 
317.969421 0.2401839154220076 
317.980164 0.0017836999211974396 
321.702148 0.0013292919931978246 
329.798859 0.0017035459999037428 
329.960785 1.0 
332.964508 0.005939807164744197 
348.934174 0.0015878087499719249 
350.643738 0.0013231122308889353 
350.988098 0.006597651925946128 
364.929291 0.005238639143792213 
365.936493 0.045375362969855455 
398.955414 0.015538201073267772 
399.101044 0.0015206536866507307 
434.932281 0.010511578938924807 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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
PUBMED=n/a
SCANS=2024
COMPOUND_NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile
ADDUCT=M-H
PRECURSOR_MZ=681.016
PARENT_MASS=682.0232764519907
INCHIKEY=YXKMMRDKEKCERS-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix5_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058452
70.740021 0.0002892335368418795 
73.194984 0.00024321700369009478 
74.981514 0.00030779379171539675 
78.985428 0.0005977153417574384 
79.063889 0.00026886449536102217 
79.956947 0.00032184164191609597 
81.176331 0.00025621038840173904 
94.600281 0.000268701083433088 
95.333923 0.0003105347193652926 
95.777817 0.00028998186551803954 
95.96859 0.00031344515562204794 
97.476707 0.00027892936219937675 
109.497665 0.00029353245340879146 
116.99588 0.0012353338336539674 
119.110863 0.00027130887412943463 
124.931381 0.0002660764617216963 
125.730911 0.00028882828985428834 
126.905174 0.05793699871223397 
127.692604 0.0003320311259836865 
133.032791 0.0030199739450019213 
134.65239 0.00027870795363071156 
145.017151 0.00029079368825230185 
174.016022 0.010963091975383147 
175.731339 0.0002805736686716843 
181.257706 0.00030915327369184816 
181.715729 0.0002798301860863001 
185.022232 0.000634970916438637 
188.013382 0.00034988622398495443 
194.022354 0.06704097069193066 
194.027466 0.00028992347804933594 
205.028397 0.0032549352853415044 
212.033035 0.0003929113965452824 
213.945068 0.00034693949423247937 
214.028961 0.17565908499351848 
232.038773 0.0057441460378116795 
234.034805 0.043107136141531964 
234.041534 0.0005152223846914745 
237.868683 0.0015009132333887306 
253.926163 0.00038485132205185406 
253.932755 0.002512004632081179 
254.041397 1.0 
254.146027 0.0009599938019523203 
254.153717 0.0014451067051875937 
258.018066 0.0017610793003669711 
262.654633 0.0003263835659865636 
271.921143 0.15996048125973336 
274.047394 0.02983880126985875 
285.09967 0.00038707009752744016 
306.421631 0.0014471351808032257 
334.04187 0.0003491247379539663 
346.916534 0.0004807585693881996 
405.962524 0.001124815366198527 
479.575623 0.0003758467568428378 
563.093628 0.0003575618948489465 
581.203064 0.0003321600682130744 
592.728577 0.0003481721183153583 
649.71106 0.00036904960747254333 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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
PUBMED=n/a
SCANS=1971
COMPOUND_NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile
ADDUCT=M+Cl
PRECURSOR_MZ=716.992
PARENT_MASS=717.9992764519907
INCHIKEY=YXKMMRDKEKCERS-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix5_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058458
78.97361 0.00030838954876090456 
79.956779 0.000305687917718377 
82.784874 0.00034101735567970204 
83.544716 0.00029711457086721533 
83.878723 0.00039196057753756444 
85.172493 0.000312520302146771 
87.49292 0.00034744128298175325 
93.645157 0.00031534137951769317 
110.739784 0.00031129670561199637 
111.19577 0.0003118927310907722 
112.149467 0.0002993055734938692 
118.817024 0.0003136729319470567 
121.866798 0.00033017518881842524 
126.905197 0.037537788739648956 
133.032852 0.0027843816787744458 
139.651947 0.00027507192090671996 
151.348526 0.0003571970299932644 
154.281631 0.00029919204480460907 
170.192078 0.0002989557923195428 
174.016037 0.0058808310930562645 
179.693329 0.00033546494496146254 
185.022247 0.0007410765671241752 
194.022385 0.05011519870042395 
196.884369 0.00037224599277961513 
201.472794 0.00043535714932305976 
202.446732 0.00034772735789382914 
205.028397 0.0018675078382428686 
212.033051 0.00043224922307446694 
214.028976 0.14237526889990515 
227.798203 0.0003944039468329826 
232.039551 0.005540042342313366 
234.03479 0.038048249907356266 
236.149445 0.0007123288311506702 
237.868103 0.0022370953537359313 
253.930969 0.0022340086857174824 
254.041382 1.0 
254.148926 0.0022549753402181035 
254.154694 0.0005821133511861894 
258.018066 0.0015949558980382834 
271.799957 0.00037950039989465413 
271.806305 0.0003839479321218562 
271.92218 0.17284037542272346 
274.047394 0.08925392075289643 
274.055969 0.0006126399906773597 
306.421631 0.001604061131535462 
315.286621 0.0003830297794030247 
405.962219 0.004073367430890103 
436.32077 0.00038301025108200895 
447.176361 0.00035167536851231633 
484.332703 0.0003584478933862859 
607.278015 0.0003944713629467001 
610.201599 0.00035151647865231913 
632.82312 0.0004322436240831766 
681.013611 0.0011754550213838061 
END IONS

BEGIN IONS
CHARGE=1-
IONMODE=negative
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)
PUBMED=n/a
SCANS=1819
COMPOUND_NAME=Pesticide5_Prothioconazole_C14H15Cl2N3OS_Redigo
ADDUCT=M-H
PRECURSOR_MZ=342.024
PARENT_MASS=343.0312764519908
INCHIKEY=MNHVNIJQQRJYDH-UHFFFAOYSA-N
MS_LEVEL=2
INSTRUMENT_TYPE=-Q-Exactive Plus Orbitrap Res 70k
FILE_NAME=Pesticide_Mix5_neg.mzXML
PEPTIDE_SEQUENCE=*..*
ORGANISM_NAME=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
PRINCIPAL_INVESTIGATOR=Dorrestein/Touboul
DATA_COLLECTOR=lfnothias
SUBMIT_USER=mwang87
CONFIDENCE=1
SPECTRUM_ID=CCMSLIB00001058471
71.990753 0.015116774544023995 
72.986069 0.0016825795325651884 
74.670418 0.0013362726296112454 
75.724503 0.0013244119027955264 
86.642189 0.0012476389108325326 
87.146202 0.001596097640330774 
91.927261 0.001425194097605796 
92.643082 0.0013633691011437684 
98.989372 0.11760745931331651 
99.997299 0.7075052541531572 
100.024094 0.0021253587890629126 
102.928947 0.0015047900211222238 
105.755836 0.001316939194187164 
108.527939 0.0014748761874386134 
109.666077 0.0013635788794660302 
110.036003 0.011329920389071362 
111.127708 0.0014857822888041652 
111.997559 0.0023746833316083517 
114.013115 0.029289035849694257 
118.041168 0.0019808910294971853 
119.024933 0.002724093592573426 
120.056686 0.006126454793160624 
122.036072 0.053981011120850804 
123.997589 0.0021668666401934798 
125.006592 0.015438088121917475 
125.016548 0.3418557721756947 
134.036148 0.0023033735491672564 
146.036026 0.012161220158205456 
146.038376 0.001696504729899564 
147.043732 0.026770572055826038 
147.086044 0.0013877915691700021 
148.051849 0.002256452715578696 
149.925461 0.0013352702523049627 
152.029037 0.005232454197725137 
152.185623 0.0014520591321934373 
153.000473 0.00250826881430397 
153.013046 0.007134054173223357 
156.024017 0.008584287903830515 
158.988098 0.0015487344570004331 
159.949387 0.0012974185672795632 
162.18541 0.0015724386869369607 
163.515976 0.0014444521406317657 
178.00882 0.001686840487395313 
178.910522 0.001358278108927308 
179.426331 0.0012509074923695968 
180.023941 0.21021807375880533 
181.032272 0.0014581759135889826 
182.851898 0.001482852714733807 
183.004364 0.03742135932070929 
183.150711 0.0014350865796783085 
184.18306 0.001361525857087034 
216.00032 0.07036976432878854 
218.748413 0.001442200375447527 
219.033325 0.008722682199034715 
220.053864 0.002119137634099718 
222.825455 0.0013479468869010529 
247.06488 0.009214680671581104 
250.021469 0.0032453350001584165 
252.788223 0.0013368653514209978 
254.84024 0.0014569414805622736 
264.036957 0.11840294866243518 
266.016724 0.005148004906903799 
270.069885 0.0018437036300653733 
274.075409 0.003386558930687423 
278.016479 0.025966963851954333 
306.048065 0.1885567316527084 
335.996277 0.0016951210591739099 
340.618744 0.0016478285239790046 
342.024384 1.0 
342.192444 0.001795215337797163 
END IONS