BEGIN IONS
PEPMASS=183.057
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix6_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide6_Fuberidazole_C11H8N2O_2-(2-Furyl)-1H-benzimidazole M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058235
SCANS=675
70.786774	213.612045
72.976173	241.782242
73.493057	210.330109
73.515923	211.937332
74.17305	209.306686
75.004799	313.5
77.80809	210.065475
82.050003	216.289841
82.620819	261.580231
82.860512	222.143372
88.244919	209.090591
89.454147	229.945343
94.881096	219.268311
94.917038	10964.588867
94.918587	462.001892
94.993851	322.640625
102.743492	237.246567
106.645241	249.806686
106.876747	269.230896
109.907501	269.221008
112.186974	237.601974
112.985817	2100.576172
113.004906	236.479034
115.000427	1164.228882
115.333664	267.86319
116.995949	5871.84668
117.046104	1942.958862
117.763412	227.911606
122.933907	268.506836
125.587662	259.168152
126.956421	319.40094
133.029556	431.949585
133.420456	231.658493
133.435806	278.857513
136.894592	413.464294
138.90712	4373.975098
138.965378	330.018127
141.046158	365.30246
142.99292	855.966187
142.995346	1030.517456
146.785355	272.870209
154.053802	3683.994141
154.951416	443.910065
154.992584	1055.799194
155.061676	147161.03125
163.001526	2383.76001
170.366013	283.286346
182.987579	1709.164062
183.007996	5187.443359
183.056702	285898.9375
183.121933	448.362885
190.211334	244.807159
202.308212	327.976257
END IONS
BEGIN IONS
PEPMASS=208.146
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix6_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide6_Ethirimol_C11H19N3O_882476 M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058238
SCANS=799
71.903069	39399.351562
71.947182	36306.882812
74.565865	39830.527344
75.419785	55834.15625
75.420715	71159.726562
78.32296	36232.304688
79.322105	38838.90625
81.058884	40530.277344
81.059921	48577.4375
81.116722	36529.3125
83.45752	41203.632812
84.196243	36986.160156
84.528267	39586.296875
86.351273	38611.460938
92.452217	38294.820312
95.990242	92145.148438
106.570053	53114.925781
106.702705	42545.476562
114.066223	37745.832031
116.140869	61245.355469
116.142654	67739.328125
117.28965	37859.773438
120.383957	45378.859375
123.893204	38152.121094
124.408546	37013.824219
130.336121	56825.75
130.338242	60485.324219
136.051483	307359.3125
136.747696	40896.804688
137.059555	80814.570312
137.100647	43069.527344
137.108337	777120.1875
141.643066	38762.253906
142.949112	38497.933594
143.439148	52425.859375
150.852173	42170.492188
151.942841	41567.382812
157.029755	43027.011719
161.026917	46130.046875
161.910004	41794.46875
165.090988	2226220.75
180.049164	55104.726562
180.114502	27596034.0
192.114746	224911.171875
197.080978	568919.75
197.226151	41919.910156
197.768494	44439.527344
206.130005	834511.75
208.065033	238614.5625
208.137634	498277.71875
208.145477	84760936.0
208.224548	98067.421875
208.229523	68634.640625
209.14888	60740.429688
213.269943	43549.753906
218.565918	42055.011719
END IONS
BEGIN IONS
PEPMASS=370.073
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix6_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide6_Diniconazole_C15H17Cl2N3O_(1E)-1-(2,4-Dichlorphenyl)-4,4-dimethyl-2-(1H-1,2,4-triazol-1-yl)pent-1-en-3-ol M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC(C)(C)C(C(=CC1=C(C=C(C=C1)Cl)Cl)N2C=NC=N2)O
INCHI=InChI=1S/C15H17Cl2N3O/c1-15(2,3)14(21)13(20-9-18-8-19-20)6-10-4-5-11(16)7-12(10)17/h4-9,14,21H,1-3H3/b13-6+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058241
SCANS=1811
71.509712	5724.83252
75.734535	5299.964844
78.284218	5699.005371
81.917122	5858.859375
87.434189	6089.695801
88.290558	5526.692383
91.11673	5547.290039
92.44825	5810.729004
92.876999	5978.911133
98.838715	6258.443359
102.538101	6125.699219
103.417053	5841.128906
115.073303	6023.207031
122.155457	7037.744629
125.018257	7178.09082
127.487625	6299.458496
131.096695	6535.404785
148.284576	6097.58252
177.838348	6710.890137
179.272049	6818.189941
183.972763	80886.570312
191.779327	6108.046387
208.119919	7749.924316
223.643356	6566.936035
224.699524	6282.483887
237.99501	33629.90625
296.771454	6773.456543
297.930206	6737.882812
334.23468	7306.113281
358.375488	6645.259277
END IONS
BEGIN IONS
PEPMASS=231.075
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Fluometuron_C10H11F3N2O_Urea, N,N-dimethyl-N'-[3-(trifluoromethyl)phenyl]- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058242
SCANS=1320
74.122429	503.931152
82.602074	564.868408
92.034523	575.049194
92.995468	1070.881592
94.994881	817.482178
99.7733	584.212341
103.477097	650.098328
103.564011	519.195557
111.945244	590.007996
112.457047	602.518738
113.998604	953.939087
116.995888	6981.539062
121.980446	5288.478027
126.208969	745.524597
127.138695	623.073181
128.732925	625.785156
130.992706	1182.514771
133.331604	589.488098
138.016098	1228.614136
140.960709	1162.585083
140.996033	1386.337158
142.047501	863.625305
142.992828	1045.432129
143.011475	679.081238
144.991028	754.778748
145.027466	679.229492
146.002319	664.853699
146.004761	5940.523438
146.585144	615.857239
147.006485	721.856689
149.975464	90712.640625
152.72612	599.920349
154.047363	2206.841553
154.992935	1448.434204
155.763153	692.309204
156.955978	1486.601074
159.972824	205984.15625
160.038086	29351.722656
160.985657	780.362488
166.011261	30585.292969
166.992477	1255.964478
170.987732	2300.630615
171.006287	827.329834
171.056671	637.385986
181.154694	648.380493
182.987839	7135.11084
184.021851	829.690796
184.876648	817.628113
184.950592	3974.198486
185.951935	425139.0
186.017471	230604.3125
187.967499	1206.440063
190.993088	9418.154297
191.012497	883.679077
193.637054	683.425842
210.982483	10409.8125
210.999313	3955.724121
211.069107	1054.624512
215.701691	645.497375
225.417511	624.320251
229.941727	880.444214
230.917175	2079.729492
230.942978	731.365173
231.000412	3336.276855
231.010406	766147.5625
231.075363	348723.125
END IONS
BEGIN IONS
PEPMASS=246.044
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058245
SCANS=1312
70.289421	12235.875
71.438873	11594.264648
74.574997	12430.673828
75.907471	11386.40918
79.525673	11941.973633
82.010315	13164.25
82.248947	15189.087891
82.700256	12931.595703
85.936028	13813.427734
91.029884	2710412.25
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101.35421	12669.960938
101.923286	12677.509766
110.177071	13334.1875
121.272697	12633.004883
126.968719	136388.234375
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127.003166	182541.609375
127.007233	34249832.0
127.04425	42121.414062
127.046623	68119.5625
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145.64238	13413.945312
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183.222946	12318.283203
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190.24855	12913.290039
192.428085	12093.927734
203.051865	13177.487305
229.039017	13223.240234
246.044846	14766.540039
251.947693	13573.495117
260.145111	13934.783203
END IONS
BEGIN IONS
PEPMASS=282.02
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl- M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058248
SCANS=1314
77.333672	1419.786255
79.347031	873.957214
81.938858	845.946411
83.960182	964.99585
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85.083809	864.582092
85.299362	1008.2229
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92.050163	7449.46582
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100.207428	895.207642
105.05854	1142.833862
120.726341	972.589417
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124.686012	1018.144226
126.968544	12585.180664
127.006889	3575024.75
127.036766	1145.272095
127.044235	8348.064453
127.046951	3847.512695
139.039886	1009.154358
142.00415	1015.121155
164.287521	1075.54126
183.908829	1258.601929
194.117813	1086.212036
198.138901	1128.831299
199.212692	1076.662964
224.629852	1059.338501
225.970673	956.723816
241.992905	2168.751221
246.04393	269089.375
265.733856	990.187744
273.35791	1090.743774
282.020905	2154.284668
288.443756	1425.492554
END IONS
BEGIN IONS
PEPMASS=292.049
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Forchlorfenuron_C12H10ClN3O_Urea, N-(2-chloro-4-pyridinyl)-N'-phenyl- M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058251
SCANS=1344
76.909378	914.358093
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77.93026	837.841431
80.598763	797.915161
88.43409	847.090271
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141.279953	881.437134
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149.410461	895.165466
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169.005768	863.516968
173.149414	828.071289
176.407791	878.226807
188.00238	1158.150757
189.052658	922.028564
201.087463	910.657227
222.121918	1034.993408
225.560486	979.787476
246.043823	38234.226562
284.004669	1161.824097
287.225616	1087.864502
295.750671	932.672485
298.559021	1072.214966
END IONS
BEGIN IONS
PEPMASS=211.065
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Chlorotoluron_C10H13ClN2O_Urea, N'-(3-chloro-4-methylphenyl)-N,N-dimethyl- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058256
SCANS=2833
73.00779	365.122711
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150.988892	2954.248535
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163.025711	4581.387207
164.54454	272.869354
166.996613	502.425873
167.012482	266.68869
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167.107727	396.726501
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170.990952	430.860687
171.00679	3984.820801
179.020615	282.437378
181.01619	2737.487061
182.987457	2886.806152
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190.992996	7992.160645
191.012939	2959.170166
191.056976	85362.453125
193.052582	2296.549561
199.229431	263.125122
209.067017	4372.046387
210.982666	1582.077881
210.998627	4457.635742
211.003006	1945.980347
211.018677	2720.68042
211.063324	53968.835938
211.099167	2104.182861
211.134628	958.409546
223.807495	268.605865
224.227295	257.032623
225.277191	235.005798
END IONS
BEGIN IONS
PEPMASS=231.01
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Diuron_C9H10Cl2N2O_3-(3,4-Dichlorophenyl)-1,1-dimethylurea M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl
INCHI=InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058257
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70.378105	1648.021729
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81.953293	1522.714233
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133.331985	1906.213867
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180.948486	1647.270142
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187.967514	6589.596191
190.993103	8022.620605
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230.918045	2003.437866
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231.104553	3418.071289
231.764114	1524.953247
238.72438	1553.099243
239.654236	1551.676758
END IONS
BEGIN IONS
PEPMASS=309.025
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
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INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058264
SCANS=1772
70.499237	11121.253906
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221.498367	12650.871094
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265.281525	12279.414062
267.611328	12599.55957
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288.99176	15209.018555
289.018494	988983.75
309.025085	114719.546875
309.150269	13360.837891
END IONS
BEGIN IONS
PEPMASS=273.057
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Neburon_C12H16Cl2N2O_Urea, N-butyl-N'-(3,4-dichlorophenyl)-N-methyl- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058267
SCANS=1860
78.565781	6452.944824
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85.259598	7028.074707
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159.920059	9245.451172
159.972839	7964397.5
160.002106	7543.385742
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166.598648	7256.82373
185.95195	2804349.5
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216.994354	184885.84375
227.856873	10997.932617
231.525848	7929.888184
243.581482	7564.797852
273.057068	6887249.5
273.177979	11251.418945
END IONS
BEGIN IONS
PEPMASS=357.026
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Triflumuron_C15H10ClF3N2O3_Benzamide, 2-chloro-N-[[[4-(trifluoromethoxy)phenyl]amino]carbonyl]- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058269
SCANS=1944
72.815125	6362.656738
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344.995422	7290.296387
345.826599	6791.981445
356.997284	10512.073242
357.026062	112693.210938
END IONS
BEGIN IONS
PEPMASS=458.975
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
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PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F
INCHI=
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058272
SCANS=2104
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END IONS
BEGIN IONS
PEPMASS=491.005
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
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DATACOLLECTOR=lfnothias
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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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
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SPECTRUMID=CCMSLIB00001058277
SCANS=2160
71.15081	7084.339844
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491.005493	9067.113281
END IONS
BEGIN IONS
PEPMASS=472.994
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
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DATACOLLECTOR=lfnothias
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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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058278
SCANS=2230
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472.995178	5361.929199
473.021423	770.969604
473.282623	63095.402344
473.302094	569.796448
END IONS
BEGIN IONS
PEPMASS=526.981
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
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DATACOLLECTOR=lfnothias
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INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058282
SCANS=2161
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108.990799	423.591766
110.041199	512.095459
112.985786	415.617798
113.021149	13929.595703
114.782829	411.743591
117.168327	397.420868
118.873245	426.598297
122.439217	447.29364
122.449501	387.737091
125.588615	414.645416
127.895409	475.728271
134.028763	439.456696
136.020615	768.164062
140.998856	2768.297119
154.459	413.371094
156.027206	12379.766602
156.454559	424.581604
162.982742	10102.978516
165.99411	4178.64502
167.98616	4562.974609
186.856613	543.910583
186.929916	2009.635498
202.483612	450.856842
247.000397	641.565552
251.026611	587.324707
254.917374	2558.900391
260.015869	906.999268
260.999969	1708.237305
262.007782	660.526794
262.152649	439.595184
266.987457	590.763062
269.03717	964.921143
277.87146	412.19043
287.443909	522.284729
290.987213	577.751221
295.689209	495.395966
296.996918	502.957672
302.987213	483.956238
303.005981	508.60318
305.014557	53253.476562
307.992096	6825.674805
314.987	830.181335
322.83252	446.621613
322.905426	944.536438
332.987488	11812.314453
336.991516	525.717651
339.006989	685.304321
350.988037	698.457336
354.603729	409.768616
356.998932	472.202606
358.993866	462.835419
367.001129	569.485413
372.987061	469.943085
386.98877	1691.677124
406.994476	808.843933
420.773346	529.379822
426.981201	455.249329
435.022583	526.532837
446.988037	899.725159
447.008209	905.159302
450.992523	1719.99939
455.028015	438.894867
466.976105	738.891846
467.014404	751.243774
471.00058	87202.117188
475.101898	451.382233
486.982361	1658.356201
487.018036	568.427429
491.005676	9627.573242
502.162476	480.095795
554.8797	474.237579
END IONS
BEGIN IONS
PEPMASS=378.967
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Teflubenzuron_C14H6Cl2F4N2O2_N-[(3,5-Dichloro-2,4-difluorophenyl)carbamoyl]-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F
INCHI=InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058285
SCANS=2062
70.498665	2815.755615
73.007629	3645.952393
73.983109	3199.805908
77.169456	3114.26001
77.593979	3188.761475
86.825081	3713.89624
88.434479	3410.864014
93.014229	84562.882812
102.833138	3215.754395
103.805115	3257.21875
104.114792	3405.375488
106.080719	3481.137451
113.020836	327996.53125
113.022507	4145.049805
127.510056	14238.692383
132.034164	3398.15918
139.963959	3563.853027
140.341675	3511.967285
146.950302	3011.746338
146.961319	28558.986328
150.896942	3541.074463
156.026733	239480.78125
174.956116	76029.515625
194.589447	3500.026855
195.879333	10929.040039
195.883224	4094.213623
195.954086	5531751.5
196.026337	12884.327148
218.954071	4437.442383
219.360291	3440.193115
220.94902	589867.25
221.933517	93692.570312
235.545593	3740.106445
242.943573	6672.341797
258.987915	39836.71875
262.157654	3476.93457
262.958679	23881.501953
265.524475	3548.19458
267.954254	37580.046875
278.99408	22573.322266
279.979065	5874.236328
280.969299	19073.46875
286.400848	3931.129639
290.954193	13386.59375
290.987152	5530.916992
294.9646	586467.4375
302.978394	5435.673828
315.955353	391211.46875
318.949158	81778.539062
320.988678	53026.9375
322.985504	32962.582031
335.962555	15988.009766
338.955078	1741611.625
358.961243	29980.107422
378.968323	17804.919922
END IONS
BEGIN IONS
PEPMASS=508.971
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Lufenuron_C17H8Cl2F8N2O3_N-[[[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058289
SCANS=2268
70.523933	8543.058594
73.528587	8146.583008
75.132614	7651.786133
81.255981	8475.307617
83.094193	12338.117188
85.798286	9603.544922
85.799797	9545.657227
87.95192	8555.623047
92.65213	9907.066406
93.014374	112268.96875
108.926857	34422.703125
113.020821	381861.3125
117.129219	10339.774414
121.875069	11047.966797
122.424095	8679.290039
125.094437	8884.65918
126.751373	10459.904297
129.21817	9864.117188
130.992722	235026.453125
142.698105	8596.25293
145.891113	12405.919922
146.987488	609210.375
153.04126	10192.075195
156.026733	173360.390625
165.266113	9196.811523
165.970261	193226.5625
170.092575	10507.805664
173.952332	41766.101562
174.898483	21734.363281
174.95993	11439488.0
174.96431	13762.734375
175.023056	17124.392578
175.967987	18367.929688
185.95253	42960.230469
195.973618	8994.59082
199.955536	412564.84375
201.870728	9697.834961
201.94693	3361856.75
203.983917	34242.398438
208.1689	8973.646484
217.094452	8042.935547
217.124039	9441.956055
219.953949	40939.828125
222.68425	11937.34375
228.304306	10231.864258
229.962418	10558.80957
231.9617	9458.455078
231.997513	66427.195312
236.237198	9246.689453
238.747986	10219.566406
243.965958	8661.749023
249.969818	22299.386719
258.000366	236998.78125
265.939362	134320.65625
267.021545	43797.878906
269.975067	12022.984375
272.113617	11561.140625
275.004059	49353.222656
278.990753	10315.912109
285.946167	338698.71875
287.950714	11017.478516
294.96109	100681.320312
301.990356	61592.75
302.998413	729664.5
305.952728	283924.0
325.95816	6500512.0
331.932312	20639.556641
338.974396	2801203.5
341.911774	9744.246094
350.953674	496474.46875
351.937958	38889.890625
397.513672	11328.057617
397.524963	9433.655273
403.69101	9925.899414
408.999451	46830.757812
432.981384	17416.542969
445.958893	43903.425781
452.988678	346271.59375
456.893433	11212.665039
462.733948	11331.806641
468.958923	15838.735352
488.965851	51068.511719
END IONS
BEGIN IONS
PEPMASS=458.975
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Hexaflumuron_C16H8Cl2F6N2O3_ M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F
INCHI=
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058291
SCANS=583
96.990273	325.0
113.019699	271.0
156.021851	303.0
164.267685	115.0
166.010162	95.0
174.960129	4742.0
185.950363	163.0
186.810516	57.0
197.455139	133.0
199.953278	223.0
203.935562	192.0
213.449371	111.0
235.019699	173.0
255.956039	695.0
257.991821	189.0
261.929169	213.0
275.963074	7400.0
284.986603	249.0
291.005737	226.0
293.973022	272.0
294.958649	173.0
295.274719	423.0
300.955811	1442.0
301.953064	388.0
301.99057	643.0
320.962463	129.0
327.003296	176.0
337.966064	121.0
338.953949	208.0
395.951874	462.0
402.993042	1066.0
414.937866	89.0
422.993927	600.0
438.967743	8274.0
439.965973	74.0
442.233429	119.0
458.971405	118.0
END IONS
BEGIN IONS
PEPMASS=487.029
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Flufenoxuron_C21H11ClF6N2O3_N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F
INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058293
SCANS=2284
70.758507	3126.712646
71.311623	3458.524902
76.018776	41127.238281
82.707054	3314.612549
85.694748	2767.606445
88.390137	3312.405518
91.927444	4461.829102
93.014389	65007.410156
95.013611	36654.273438
103.17849	3261.982666
104.014107	209602.578125
111.819832	3446.415039
113.02108	257369.1875
113.023102	6772.396973
119.372086	3626.891357
122.024864	4512.128418
124.020393	52496.152344
131.941055	3363.581299
137.359085	4091.438232
147.720459	3515.55127
150.023804	85253.367188
156.027161	308835.34375
156.030457	3973.61084
156.306168	3559.456543
163.707993	3732.536133
165.774155	4461.603516
178.988159	181538.59375
185.008514	3598.356934
194.983231	203374.625
219.599365	4120.1875
220.038345	4937.722656
222.9785	13033.578125
238.048416	28174.111328
243.622101	4103.203125
248.033371	25966.625
249.017593	21813.578125
256.015381	19856.234375
264.004364	3919.273193
265.824371	3649.607178
269.036743	38259.664062
278.159454	3739.652588
282.625061	4016.87915
283.002625	46484.15625
284.010132	83609.070312
289.044098	53056.960938
289.121124	3595.767578
303.503143	5062.706055
304.009064	3955.464355
304.016418	625107.5625
327.017181	4542.858887
329.01178	434703.84375
330.08728	4405.793945
356.18454	3932.313721
367.049469	6917.507324
411.040894	104147.460938
447.017273	90002.015625
467.024139	28816.701172
481.574249	3803.714844
487.030762	8503.919922
END IONS
BEGIN IONS
PEPMASS=491.005
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058295
SCANS=603
113.025673	181.0
113.732895	135.0
140.996765	385.0
156.023544	199.0
162.978363	529.0
165.99028	354.0
167.983658	888.0
195.949631	182.0
224.040848	147.0
245.604507	89.0
254.256958	246.0
305.015839	4201.0
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306.377228	176.0
306.84256	141.0
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307.992249	3028.0
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308.555634	92.0
309.200439	141.0
319.005646	132.0
332.990784	996.0
358.964722	200.0
361.99762	123.0
378.968262	156.0
427.995544	123.0
431.038269	157.0
435.011902	258.0
448.007202	229.0
450.995361	119.0
470.792145	243.0
471.001068	6250.0
491.008026	324.0
499.450134	331.0
END IONS
BEGIN IONS
PEPMASS=526.981
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Novaluron_C17H9ClF8N2O4_N-({3-Chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl}carbamoyl)-2,6-difluorobenzamide M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058297
SCANS=613
84.990929	253.0
113.018829	515.0
141.008362	213.0
156.024124	1275.0
162.978348	411.0
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334.996643	193.0
343.003113	140.0
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353.983521	149.0
406.992065	256.0
427.994904	431.0
450.992828	108.0
455.029694	155.0
458.978271	112.0
471.000824	8043.0
491.005646	1766.0
END IONS
BEGIN IONS
PEPMASS=537.956
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix3_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Chlorfluazuron_C20H9Cl3F5N3O3_Benzamide, N-[[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F
INCHI=InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058298
SCANS=2341
75.810188	3126.193848
78.770966	3317.036133
88.226799	3656.88916
93.014473	46047.585938
102.751106	3655.586426
104.686234	3774.529297
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120.560463	3984.24292
136.020569	28083.068359
155.240372	3765.404053
156.026779	125964.5625
158.211777	3805.086914
172.330139	3534.821533
173.952362	42897.851562
174.959961	1388672.125
179.983841	42243.011719
180.05658	3903.905273
186.881439	3816.999023
187.267944	4270.926758
194.287292	3654.236572
194.626816	3906.626221
195.978882	213054.984375
199.955582	92918.703125
199.95961	3950.148682
201.057053	4203.204102
211.109894	4233.100098
219.540726	3872.95874
225.886993	3748.057617
236.346619	3944.770996
260.37915	5035.790039
261.921295	3737.178223
262.527496	3870.143555
271.291656	3611.044434
282.989349	9243.869141
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293.977234	27421.484375
294.96109	23950.089844
318.966492	66927.398438
338.974304	46938.941406
354.942871	877385.75
364.468842	3956.247803
366.029388	4644.686035
379.937714	159831.921875
395.536469	3834.003174
401.272736	4589.171387
402.007721	104937.414062
402.991852	3871.106445
445.99704	121495.1875
473.959595	7311.916016
474.944519	37810.460938
481.972229	30874.28125
488.010956	3692.685547
494.950806	8020.021484
517.95166	464485.8125
517.971008	9207.316406
537.478149	4024.640137
545.672913	4143.660645
END IONS
BEGIN IONS
PEPMASS=508.971
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Lufenuron_C17H8Cl2F8N2O3_N-[[[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]amino]carbonyl]-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058300
SCANS=623
75.7108	169.0
85.95816	168.0
146.986938	1880.0
154.004288	197.0
155.035156	91.0
156.026962	308.0
158.564255	136.0
162.821457	231.0
163.096039	200.0
163.562347	215.0
164.277771	110.0
167.930573	310.0
173.947968	165.0
174.957779	8105.0
175.967987	173.0
177.929245	117.0
189.908875	94.0
199.956284	271.0
201.946716	7375.0
249.563171	490.0
258.000244	144.0
284.990997	587.0
285.951508	495.0
301.993896	376.0
302.995087	426.0
305.947937	656.0
325.957764	17007.0
338.922546	207.0
338.976074	6309.0
350.717041	259.0
350.947723	431.0
351.939697	114.0
361.991241	170.0
365.006439	132.0
371.390594	154.0
412.992859	128.0
432.984009	142.0
445.962463	461.0
452.988281	1967.0
468.964661	286.0
488.973419	430.0
END IONS
BEGIN IONS
PEPMASS=182.005
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix1_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide1_Acephate_C4H10NO3PS_O,S-Dimethyl acetylphosphoramidothioate M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC(=O)NP(=O)(OC)SC
INCHI=InChI=1S/C4H10NO3PS/c1-4(6)5-9(7,8-2)10-3/h1-3H3,(H,5,6,7)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058303
SCANS=42
75.096458	205.672134
78.958755	59449.738281
81.704353	219.397141
87.040894	214.359955
87.876038	216.880508
88.577194	226.319199
91.18782	245.073746
92.919777	1104.349243
92.993736	446.473267
93.920334	965.867432
93.997002	526.465698
94.916969	3014.461182
94.918274	300.671417
94.99025	10583.603516
100.973427	217.857315
101.975006	5877.550293
103.12278	297.563965
103.990677	48730.992188
103.992668	567.668152
104.308235	222.421265
123.348885	230.701828
130.799835	228.800705
133.986374	249.415314
134.001511	3393.503418
136.017151	33200.535156
136.910019	411.487793
136.983749	365.019684
137.910385	265.832611
137.913452	289.602356
137.987183	2151.223877
138.019897	361.831451
138.056046	297.771484
138.871277	270.085266
138.906982	539.579224
139.994141	476.601257
140.978134	107802.96875
146.868744	876.013489
149.140945	240.698868
149.581161	247.65918
151.243408	236.902542
151.81311	250.818054
151.957809	380.134338
155.882568	297.188293
159.451523	228.095322
175.893219	294.967224
181.837662	379.33847
181.977295	1082.812622
182.004684	30183.724609
182.009323	524.393066
184.108841	284.966248
188.843765	277.326111
END IONS
BEGIN IONS
PEPMASS=487.029
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Flufenoxuron_C21H11ClF6N2O3_N-({4-[2-Chloro-4-(trifluoromethyl)phenoxy]-2-fluorophenyl}carbamoyl)-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F
INCHI=InChI=1S/C21H11ClF6N2O3/c22-12-8-10(21(26,27)28)4-7-17(12)33-11-5-6-16(15(25)9-11)29-20(32)30-19(31)18-13(23)2-1-3-14(18)24/h1-9H,(H2,29,30,31,32)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058305
SCANS=643
104.012474	488.0
113.020218	963.0
122.027946	193.0
150.020645	186.0
156.023529	679.0
178.992264	647.0
189.026642	167.0
194.983429	1109.0
222.97522	167.0
248.032288	383.0
263.9953	155.0
266.056305	163.0
269.041962	120.0
284.010803	1096.0
289.042725	402.0
304.018463	5264.0
321.00238	94.0
329.014923	1756.0
329.995117	194.0
347.404602	207.0
348.007568	159.0
363.034241	148.0
411.038239	1628.0
423.63916	101.0
427.001343	103.0
444.028992	266.0
447.014984	1089.0
447.581421	111.0
467.012268	441.0
487.021729	157.0
END IONS
BEGIN IONS
PEPMASS=201.1
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Dinotefuran_C7H14N4O3_Guanidine, N-methyl-N''-nitro-N'-[(tetrahydro-3-furanyl)methyl]- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CN=C(NCC1CCOC1)N[N+](=O)[O-]
INCHI=InChI=1S/C7H14N4O3/c1-8-7(10-11(12)13)9-4-6-2-3-14-5-6/h6H,2-5H2,1H3,(H2,8,9,10)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058306
SCANS=38
71.027733	23093.925781
71.537651	19237.535156
73.040215	401028.25
78.542358	19775.939453
79.402397	19141.873047
80.05011	125420.25
80.236748	21995.064453
82.029366	142619.046875
82.065849	33280.800781
82.205826	19280.5
84.609589	19903.478516
86.132095	19740.677734
88.951668	20399.4375
89.339272	18848.279297
90.426201	25833.730469
92.617485	23899.625
94.010681	19055.25
96.374969	21463.513672
98.06105	98215.664062
98.136162	19611.330078
100.053505	19291.736328
100.076767	125469.53125
107.061668	19407.107422
109.077179	614907.1875
110.061188	114163.554688
111.092697	47289.8125
115.974823	21509.005859
117.042122	48021.691406
121.077255	31274.802734
124.0644	22565.787109
126.325096	23084.607422
127.087761	45155.34375
127.980865	20589.125
129.149963	20198.210938
132.287125	21266.578125
138.188187	21035.707031
139.087799	431434.6875
144.948044	21595.826172
155.09462	22858.933594
157.098145	165819.203125
171.089096	32269.355469
187.020874	27100.730469
200.998276	50467.4375
201.021927	27232.902344
201.09967	8135313.5
211.037918	25212.037109
END IONS
BEGIN IONS
PEPMASS=537.956
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Maxis HD qTOF
FILENAME=Pesticide_mix3_BA3_01_8704.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide3_Chlorfluazuron_C20H9Cl3F5N3O3_Benzamide, N-[[[3,5-dichloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]amino]carbonyl]-2,6-difluoro- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F
INCHI=InChI=1S/C20H9Cl3F5N3O3/c21-10-5-9(30-19(33)31-17(32)15-13(24)2-1-3-14(15)25)6-11(22)16(10)34-18-12(23)4-8(7-29-18)20(26,27)28/h1-7H,(H2,30,31,32,33)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058309
SCANS=659
78.603043	180.0
113.018112	433.0
146.984344	262.0
156.024292	445.0
173.953201	80.0
174.502548	103.0
174.957642	3978.0
176.035294	229.0
192.028091	147.0
195.980057	1115.0
196.712128	138.0
197.98909	186.0
212.219528	80.0
227.757782	79.0
237.006027	203.0
273.989471	148.0
284.985565	265.0
293.974915	134.0
314.985352	162.0
318.96402	397.0
338.974335	126.0
352.974274	95.0
354.540771	104.0
354.941895	11840.0
355.957428	184.0
379.358368	193.0
379.93515	979.0
380.032013	88.0
380.927582	120.0
397.059601	248.0
402.005219	958.0
412.998138	123.0
418.065765	229.0
445.99231	1769.0
473.960419	248.0
474.937286	288.0
475.402283	99.0
481.966919	754.0
494.958984	523.0
517.002258	144.0
517.205933	139.0
517.952942	6760.0
END IONS
BEGIN IONS
PEPMASS=228.039
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Flonicamid_C9H6F3N3O_N-(Cyanomethyl)-4-(trifluoromethyl)nicotinamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058310
SCANS=732
71.488609	10459.902344
75.193062	9991.97168
75.756073	9608.24707
81.009056	3064015.75
82.399002	10668.648438
95.646156	9890.357422
108.28009	9473.55957
112.773926	10638.604492
125.065948	11491.947266
129.004944	10350.730469
140.082657	10583.995117
144.127625	11081.182617
144.952179	10602.414062
146.022461	649327.125
151.297333	10217.958984
153.8685	10301.329102
188.02681	161841.53125
204.467758	10327.65332
208.03299	17237.978516
222.037994	11834.775391
228.039719	2163029.75
END IONS
BEGIN IONS
PEPMASS=384.975
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Sulfentrazone_C11H10Cl2F2N4O3S_N-{2,4-Dichloro-5-[4-(difluoromethyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl]phenyl}methanesulfonamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058312
SCANS=443
150.961197	191.0
174.005707	182.0
198.948196	722.0
199.949173	192.0
201.951874	206.0
206.544968	95.0
225.957642	294.0
231.004288	243.0
239.97377	407.0
244.964264	183.0
251.97789	184.0
256.003418	107.0
278.9776	499.0
305.985931	549.0
306.997101	2325.0
308.996948	218.0
334.975586	438.0
364.968811	153.0
384.975494	10655.0
385.966583	94.0
386.970795	90.0
END IONS
BEGIN IONS
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Nitenpyram_C11H15ClN4O2_N'-[(6-Chloro-3-pyridinyl)methyl]-N-ethyl-N-methyl-2-nitro-1,1-ethenediamine M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058313
SCANS=40
75.465309	1366.074585
75.709343	1349.457275
76.208084	1446.408447
76.466202	1318.845093
78.460228	1258.779297
78.580009	1401.437866
79.516785	1302.328003
80.34919	1318.604248
83.024925	2286.040527
85.040688	7712.203125
86.447441	1402.702637
89.518562	1420.73938
97.050903	1451.651001
101.035774	32562.253906
101.037292	1806.483154
102.389999	1457.49231
104.984825	2106.62915
110.036308	12512.858398
111.99633	21775.757812
116.996201	3031.433838
119.025543	1549.736572
121.547775	1595.015991
123.514496	1520.087402
125.059982	2095.236572
127.657387	1575.767944
129.95517	1365.399414
132.979691	5737.225586
144.991089	1787.039795
151.007172	16581.931641
157.225433	1423.115723
158.731689	1479.014526
163.346512	1520.174072
164.997467	2770.925049
165.994568	2495.322266
167.002274	2131.789795
169.05426	2270.569092
172.886627	1778.508911
172.977219	1750.742798
174.165863	1550.928345
177.022827	2676.262939
177.541153	1691.815308
178.018372	2734.958008
179.002472	3053.208008
183.033783	3640.597412
184.646851	1532.098999
185.003769	2732.586914
191.026123	10580.866211
192.033768	15813.931641
193.041306	10814.629883
198.994263	1761.947632
203.014206	5302.355469
205.041641	5921.751953
206.01355	2885.323486
206.049774	37759.390625
207.021103	13625.307617
210.044739	1593.993652
220.06546	8174.585449
221.024536	13276.310547
222.080856	39409.222656
236.239853	2234.260254
244.162247	1532.943481
249.073547	1503.750854
251.070969	9891.462891
262.439789	1521.33313
269.081879	63220.917969
279.285004	1650.996216
END IONS
BEGIN IONS
PEPMASS=254.045
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Pymetrozine_C10H11N5O_(E)-4,5-Dihydro-6-methyl-4-[(3-pyridinylmethylene)amino]-1,2,4-triazin-3(2H)-one M+K-2H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=NNC(=O)N(C1)N=CC2=CN=CC=C2
INCHI=InChI=1S/C10H11N5O/c1-8-7-15(10(16)14-13-8)12-6-9-3-2-4-11-5-9/h2-6H,7H2,1H3,(H,14,16)/b12-6+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058317
SCANS=884
70.003845	246.715271
74.725365	252.824051
77.65255	270.032776
85.287811	266.715057
85.999191	24820.123047
86.000511	561.685608
86.484047	246.809708
92.885658	281.303497
93.432137	289.714325
95.712517	215.064163
96.275879	264.006531
96.709457	281.458893
98.925407	261.101562
100.503563	225.727478
101.941376	251.957291
107.684593	241.729324
109.037773	225.902481
109.100983	233.304367
110.905235	241.248505
111.995857	996.720215
117.045731	413.455872
120.074455	295.724823
124.074234	245.455338
124.787483	237.767181
126.011551	1445.849854
128.034103	652.296082
145.574936	273.771881
153.022446	75320.53125
164.909042	252.21843
175.273209	275.631897
179.997025	542.628906
195.328613	295.754272
196.101913	255.563812
201.050308	275.496063
207.044556	4027.952148
210.044022	6919.461914
230.065887	256.506836
233.988083	622.810852
236.035049	279.074432
242.080521	246.973282
254.045197	158700.890625
END IONS
BEGIN IONS
PEPMASS=434.931
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058319
SCANS=575
93.45182	86.0
96.816017	68.0
131.315475	174.0
149.970917	78.0
162.584579	128.0
170.006256	553.0
179.135818	118.0
182.00441	264.0
183.018814	924.0
217.988495	892.0
235.938675	185.0
242.983215	87.0
243.990479	174.0
244.920349	140.0
245.98819	240.0
249.221024	241.0
249.960327	2380.0
252.995941	63.0
253.987289	388.0
267.992706	195.0
277.957001	1898.0
278.014679	192.0
278.989136	84.0
281.996643	359.0
287.961212	394.0
288.110107	94.0
317.275757	151.0
317.969757	4346.0
318.74527	38.0
319.963287	204.0
321.125732	218.0
329.574677	87.0
329.817413	158.0
329.95993	12113.0
332.210022	253.0
332.961914	281.0
333.2742	143.0
333.346558	44.0
348.93222	363.0
350.988983	255.0
364.93689	90.0
365.931549	943.0
398.961151	351.0
434.940216	229.0
462.452972	30.0
END IONS
BEGIN IONS
PEPMASS=470.908
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058321
SCANS=567
150.556747	252.0
170.0056	157.0
242.987808	425.0
249.960526	134.0
268.143707	187.0
277.956909	344.0
280.971954	120.0
282.001862	305.0
287.969849	145.0
317.971588	961.0
329.960052	4870.0
332.970032	298.0
347.989929	156.0
364.930634	186.0
365.938751	600.0
390.977448	129.0
398.951355	706.0
434.932098	609.0
975.845459	121.0
END IONS
BEGIN IONS
PEPMASS=681.016
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058328
SCANS=572
72.276527	191.0
80.04277	121.0
83.558357	101.0
87.360497	42.0
93.553505	65.0
94.032616	114.0
101.142952	208.0
107.393723	111.0
108.358002	179.0
110.24353	84.0
118.108566	157.0
123.142632	73.0
126.90435	1913.0
127.119835	56.0
127.65377	85.0
131.913498	671.0
133.420013	91.0
133.56546	155.0
133.946671	137.0
136.97052	245.0
137.026413	212.0
137.134155	118.0
137.630234	137.0
139.939148	80.0
141.273163	139.0
148.700806	333.0
149.90625	169.0
149.969391	92.0
150.093491	129.0
152.0233	169.0
161.006393	219.0
167.012115	190.0
170.984268	203.0
172.428391	59.0
174.017944	347.0
179.831253	166.0
194.020645	3982.0
205.031494	584.0
207.540955	161.0
214.028442	12739.0
227.93306	98.0
232.039215	1036.0
234.03511	5524.0
234.126068	88.0
234.244263	72.0
251.367798	152.0
251.812149	107.0
252.045013	250.0
253.620056	188.0
253.65416	104.0
253.677979	255.0
253.964325	234.0
254.041763	156201.0
254.11232	150.0
254.251266	40.0
254.516266	162.0
254.561096	164.0
254.774002	126.0
255.043594	513.0
256.546906	104.0
256.808594	223.0
256.863953	43.0
256.903259	158.0
258.024353	371.0
258.242188	263.0
265.975677	121.0
271.428009	84.0
271.797607	95.0
271.921722	24420.0
274.048279	8897.0
274.60144	98.0
275.047791	142.0
277.964172	131.0
278.046539	185.0
375.958252	177.0
387.940704	212.0
388.98764	124.0
405.964142	215.0
406.969574	125.0
497.024933	173.0
556.109131	56.0
556.988708	135.0
681.017212	180.0
814.765747	192.0
END IONS
BEGIN IONS
PEPMASS=235.109
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Cymoxanil_C7H10N4O3_(2E)-2-Cyano-N-(ethylcarbamoyl)-2-(methoxyimino)acetamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058330
SCANS=1125
72.044838	32489.287109
76.033432	2112.94751
78.220329	1926.926514
78.539062	2485.62207
88.795517	2288.297363
89.476204	2342.605469
91.926003	2233.634033
92.050064	1932.575806
92.790001	1883.942993
97.448891	2170.159912
98.061066	5182.72168
99.112335	2339.184326
101.068611	2237.38623
108.082916	2194.788818
109.065331	2068.92627
109.823921	2320.863525
116.071747	472248.65625
116.07412	2962.013428
117.846771	2535.399414
123.001793	2827.762451
128.995926	2620.922119
129.484299	2288.770752
133.886871	2127.6604
136.515533	2280.920654
136.55336	2182.244629
137.799179	2270.344971
142.051178	5092.520996
142.418442	2245.243652
166.217941	2177.834229
166.993073	11341.500977
175.452194	2187.179443
194.987793	18826.222656
199.135468	2634.912354
214.99379	13804.333008
238.119476	2551.169434
259.231232	2510.677734
END IONS
BEGIN IONS
PEPMASS=716.992
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix5_BA5_01_8706.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058333
SCANS=556
94.321381	211.0
111.289886	218.0
115.528114	164.0
126.900307	470.0
127.016914	104.0
129.052887	218.0
129.273758	130.0
130.892227	169.0
146.982147	204.0
147.821121	123.0
147.851837	104.0
148.025131	192.0
167.34848	300.0
174.014481	386.0
192.044006	108.0
194.020844	2929.0
195.037521	160.0
214.028519	9674.0
215.031219	236.0
225.00386	191.0
232.038223	230.0
234.037216	2836.0
252.044998	288.0
252.974945	288.0
253.155136	114.0
253.712311	131.0
253.817444	250.0
254.041397	81695.0
255.047821	630.0
256.572754	132.0
258.026428	285.0
271.921448	14657.0
272.04657	104.0
272.924072	301.0
274.048615	9206.0
277.144897	136.0
278.855316	157.0
281.037048	146.0
291.930054	139.0
305.886719	209.0
344.998871	150.0
358.134338	180.0
378.093933	149.0
390.05777	114.0
395.035431	154.0
403.003143	134.0
405.971222	643.0
406.955566	192.0
431.983917	150.0
438.960297	152.0
448.000854	146.0
450.878326	206.0
451.852814	250.0
476.910492	112.0
492.032196	104.0
493.051086	272.0
493.825348	139.0
505.787994	264.0
544.904236	173.0
571.031799	127.0
611.040527	172.0
680.561462	99.0
681.014893	1907.0
681.217041	96.0
682.012634	112.0
END IONS
BEGIN IONS
PEPMASS=479.964
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Chlorantraniliprole_C18H14BrCl2N5O2_3-Bromo-N-[4-chloro-2-methyl-6-(methylcarbamoyl)phenyl]-1-(3-chloropyridin-2-yl)-1H-pyrazole-5-carboxamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058334
SCANS=1564
70.171921	2795.068115
70.367195	2720.832764
70.843979	2346.035156
71.776566	2690.276611
72.251167	2728.957764
73.754585	2833.638672
78.899437	4008.813965
78.918396	1859386.0
78.937012	4990.959961
80.831085	3899.562012
85.605087	2507.392578
87.608498	2871.988281
90.827179	2657.145996
91.537224	2999.245361
91.694847	2514.043457
94.503052	3009.175293
95.038841	2977.292236
96.783012	3055.749023
96.818245	2664.619873
100.258865	6326.728516
101.603439	2563.323242
107.34462	2692.187256
119.476387	2941.19043
127.990814	17978.957031
127.993217	2811.181152
143.30072	2827.105225
144.940994	1605849.75
148.051834	5811.536133
157.930893	3731.634033
158.319427	3188.862061
165.940292	3564.800049
166.00676	56729.847656
188.931305	5378.251953
201.884369	5350.80127
201.962631	3025822.75
202.038193	5411.795898
202.859238	3321.483643
215.03862	3268.66626
222.12822	3031.274658
223.02832	271538.375
223.033005	4053.812012
232.027954	4947.661133
236.3992	3416.256104
251.669174	2913.366699
272.059418	4357.493652
293.02359	4236.173828
296.358307	2944.219482
298.909241	2980.716064
300.671875	3468.368164
305.109375	3124.975342
308.037323	19580.460938
312.210968	3038.205322
337.933838	5392.540039
350.757385	3083.024902
350.9664	105626.820312
386.965302	5039.891602
446.247223	3211.460693
483.708984	3283.13916
END IONS
BEGIN IONS
PEPMASS=329.107
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Halofenozide_C18H19ClN2O2_N'-Benzoyl-4-chloro-N'-(2-methyl-2-propanyl)benzohydrazide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl
INCHI=InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058339
SCANS=1732
71.217468	85261.578125
77.039093	506643.09375
77.574699	76159.90625
78.743614	85028.742188
80.986748	82321.328125
82.516167	80079.625
84.808685	88184.390625
100.542259	77187.226562
105.248543	81736.609375
109.415108	76744.390625
109.797424	74182.46875
110.387177	81585.398438
111.000534	622420.9375
117.007881	93287.15625
117.046005	94594.5625
120.045425	187641.25
120.99324	738083.5
120.995453	198312.421875
121.029549	263237584.0
121.064598	823973.9375
135.079132	92058.53125
135.364288	105635.5
151.006912	120882.453125
154.006592	110706.15625
154.990662	6731199.0
161.035706	780950.125
176.108078	692712.9375
181.512009	87285.828125
193.186783	89573.960938
193.628799	82860.179688
194.996918	532079.5
201.789154	88561.851562
205.934998	82505.8125
234.458969	89468.875
241.647858	90306.640625
271.027985	159692.203125
272.035919	3868541.0
273.044281	2607540.75
308.260193	98575.4375
329.106781	38326284.0
336.834595	95791.382812
340.572449	87944.8125
END IONS
BEGIN IONS
PEPMASS=365.083
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT=LC-ESI-Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Halofenozide_C18H19ClN2O2_N'-Benzoyl-4-chloro-N'-(2-methyl-2-propanyl)benzohydrazide M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl
INCHI=InChI=1S/C18H19ClN2O2/c1-18(2,3)21(17(23)14-7-5-4-6-8-14)20-16(22)13-9-11-15(19)12-10-13/h4-12H,1-3H3,(H,20,22)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058344
SCANS=1728
73.000252	1526.31604
77.143761	1557.313477
78.183258	1627.274048
80.019379	1346.597168
80.670891	1532.144165
81.058357	1423.680176
81.962814	1276.612793
91.318939	1348.138184
93.76088	1649.92981
106.798676	1898.214355
111.000847	3403.875488
111.607605	1520.328003
120.728905	1570.051025
120.992943	1988.454102
120.994843	2180.854736
121.029884	1692632.375
121.065567	6887.116211
122.972672	1576.602539
126.453468	1560.952637
136.246613	1468.151489
141.948441	1412.994873
142.749496	1433.044189
154.990677	43511.027344
159.163162	1551.695801
161.036102	3656.761963
168.184036	1494.403198
169.757507	1597.144165
176.10817	6148.135742
188.571564	1337.634888
190.7724	1641.573608
194.025574	1641.152222
223.055923	1533.836914
228.989777	3338.666992
231.005493	1551.648193
240.990067	2158.85083
256.98468	6660.408203
264.989777	5866.868652
272.036072	25357.138672
273.044098	17215.341797
276.990448	2129.758789
278.986389	7903.838867
284.979889	7892.450195
304.985596	5478.162109
305.002014	1840.088135
311.490143	1462.389526
318.148285	1786.014893
324.991852	3546.34082
329.106873	901447.5
329.266876	1517.901489
344.97876	7013.006836
355.598663	1759.443115
364.985474	3501.301758
365.003662	5470.680664
381.392487	1771.213989
382.935577	1681.623535
END IONS
BEGIN IONS
PEPMASS=367.203
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Boscalid_C18H12Cl2N2O_3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl
INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058347
SCANS=552
82.528824	151.0
93.773705	124.0
147.951981	285.0
148.747986	129.0
148.960236	138.0
149.058548	7237.0
149.309525	100.0
149.491135	97.0
154.200317	77.0
165.050537	230.0
189.064651	250.0
204.141037	106.0
310.129486	371.0
311.138489	91.0
331.095856	145.0
366.384247	169.0
367.198914	1752.0
END IONS
BEGIN IONS
PEPMASS=247.032
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Fludioxinil_C12H6F2N2O2_4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058348
SCANS=1700
70.99353	70056.257812
73.614944	87521.171875
76.303444	58474.828125
76.869888	61482.414062
77.298065	60323.289062
78.827194	52338.851562
81.785019	59959.617188
85.08197	55873.488281
88.37851	57245.605469
88.513817	65275.601562
89.014435	469170.75
92.208992	69625.375
96.258842	58560.882812
114.981377	55561.804688
126.035103	2685993.75
127.03035	89871.929688
127.153343	62805.84375
132.278809	63243.832031
141.046097	65265.699219
144.045578	97921.820312
151.030319	1080215.625
152.037888	94791.390625
153.046295	1235443.75
154.030167	112430.203125
159.74231	59839.027344
160.577194	56863.894531
169.040695	809635.3125
172.020477	68525.414062
179.025208	1312163.5
180.033112	5754412.5
181.040909	6413524.0
183.036682	331299.59375
195.020172	100133.695312
197.035828	1177083.875
199.031464	1034737.25
207.019897	292264.21875
227.026428	328926.3125
227.043457	90036.898438
235.898346	66706.46875
246.924911	238243.953125
246.932281	221601.359375
247.022476	956067.125
247.032608	182163856.0
247.137085	474370.59375
262.890991	72567.023438
265.333771	67100.78125
269.780609	103181.8125
END IONS
BEGIN IONS
PEPMASS=322.106
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Flutolanil_C17H16F3NO2_Benzamide, N-[3-(1-methylethoxy)phenyl]-2-(trifluoromethyl)- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058353
SCANS=1897
83.313423	302.183502
92.995506	310.898224
94.994263	330.41507
100.395416	308.671539
102.948746	332.488831
134.024734	18744.966797
144.97908	396.435333
144.981567	422.584808
145.027115	289510.5625
145.073929	498.356628
146.961319	359.518311
160.018463	333.799438
174.880981	292.356293
174.956131	701.205811
176.072159	1235.146484
189.016937	67469.21875
192.045914	517.275696
195.935303	320.338745
205.99321	407.726624
214.011902	456.26181
220.04068	367.43512
222.570877	337.108215
240.047104	14434.174805
240.053329	505.596436
241.993011	510.866669
255.990158	499.402039
258.313202	363.951996
259.468933	323.601227
260.052673	12699.446289
279.051605	1592.707764
280.059143	518.533447
281.987335	558.223816
300.611328	294.680634
301.994171	400.485291
320.111267	511.602905
321.981445	468.020966
322.011566	518.046204
322.106171	97915.03125
END IONS
BEGIN IONS
PEPMASS=397.213
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C
INCHI=InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058354
SCANS=582
75.623543	120.0
105.074944	127.0
129.142441	99.0
130.926895	119.0
148.275497	234.0
148.784241	309.0
148.905792	119.0
149.059143	10118.0
150.060501	127.0
204.139206	199.0
294.136505	183.0
349.465271	232.0
349.623169	266.0
351.016052	155.0
351.207153	10642.0
352.167999	178.0
END IONS
BEGIN IONS
PEPMASS=462.944
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Fluazinam_C13H4Cl2F6N4O4_2-Pyridinamine, 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F
INCHI=InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058357
SCANS=628
123.047623	123.0
130.992355	175.0
155.768143	70.0
184.581833	127.0
201.031723	160.0
202.817169	103.0
204.347488	63.0
206.870407	217.0
222.141113	93.0
232.208725	292.0
237.440399	171.0
274.009949	183.0
304.974701	160.0
306.973755	82.0
311.170074	98.0
334.97818	526.0
337.96521	160.0
339.973846	247.0
353.936432	164.0
353.98761	146.0
365.937592	236.0
366.956696	83.0
368.967621	133.0
369.950836	712.0
373.958344	97.0
377.986816	116.0
379.966064	731.0
381.987488	247.0
385.940369	250.0
386.958038	690.0
392.99173	230.0
397.97818	6796.0
415.942413	18042.0
416.955811	146.0
426.578033	173.0
426.960419	195.0
462.945862	5805.0
END IONS
BEGIN IONS
PEPMASS=341.026
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Pyrimethanil_C12H13N3_2-Pyrimidinamine, 4,6-dimethyl- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=CC(=NC(=N1)N)C
INCHI=InChI=1S/C6H9N3/c1-4-3-5(2)9-6(7)8-4/h3H,1-2H3,(H2,7,8,9)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058358
SCANS=1805
70.242233	313.39267
72.313835	279.814453
76.562538	273.158661
80.038231	300.365326
80.955841	263.311859
92.99556	3929.714844
96.061867	331.43866
103.682373	396.177429
108.990814	1125.365601
111.996147	77453.195312
112.985802	618.158936
114.233383	374.55957
116.995903	516.545593
118.200378	319.236816
121.382072	302.315247
123.439339	304.055542
128.721207	293.24649
128.995926	335.796295
130.897537	281.431244
141.091019	302.393982
142.992889	639.917114
144.916595	328.521942
146.824539	326.396729
154.642181	324.637268
154.992996	2405.884521
155.986099	15856.251953
166.993057	1243.193726
169.027176	311.219177
170.987793	445.607056
178.992813	548.065918
186.999069	424.189514
190.169617	393.592773
190.993164	489.566193
192.989578	737.311035
194.987915	459.974304
197.002365	1139.467529
204.989304	8203.842773
205.008926	1187.636963
205.069504	400.024628
206.987442	589.875977
207.005814	311.930756
210.314255	338.086853
212.997665	1781.320068
214.99379	1772.285278
216.989792	9890.202148
217.009598	460.099884
221.00206	497.67984
222.999863	573.539246
224.861664	1475.318115
224.996048	485.332184
228.022537	5528.91748
228.989792	1327.19165
229.07692	301.16571
232.231781	324.279633
232.984711	527.390747
233.003265	1705.244751
234.99884	361.213104
236.995789	5585.973145
240.991867	1946.057617
241.008728	718.036865
244.984909	451.454468
246.818268	322.697418
250.994583	1225.663696
251.075699	1974.68335
252.990311	8216.430664
254.98671	11023.587891
255.006226	503.822968
256.984711	633.944031
257.002289	1364.832764
260.980011	1464.522949
260.998291	2589.915283
261.015015	317.165192
268.851044	671.967773
269.265472	338.84964
271.000549	708.945007
271.126495	285.793701
272.979034	1341.746826
272.995911	4493.916016
273.016479	407.266541
276.181122	300.489136
280.984985	9493.414062
281.003906	2682.179199
281.021881	526.727417
283.048096	385.502258
291.247559	352.786163
292.984375	1298.502197
293.002228	659.17804
300.99115	10034.841797
301.010559	2633.195557
307.725769	300.082489
312.24765	328.614716
312.841217	488.85022
313.827637	302.160156
320.978027	6199.258789
320.99704	9032.280273
321.017731	693.987122
340.984375	3178.500977
341.003387	7485.448242
341.026062	42703.347656
353.245911	347.590118
END IONS
BEGIN IONS
PEPMASS=505.11
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058362
SCANS=630
83.74292	227.0
102.032654	597.0
112.098534	109.0
112.533958	185.0
115.0317	247.0
116.034981	169.0
116.060135	187.0
117.044144	795.0
137.017044	278.0
141.043777	1755.0
145.858398	89.0
146.022079	169.0
148.485184	159.0
149.258011	203.0
153.889435	164.0
156.72261	85.0
157.023895	310.0
163.945999	139.0
165.329651	72.0
171.042923	230.0
171.687454	119.0
174.15062	66.0
176.032547	179.0
199.045044	466.0
214.064865	840.0
218.055832	196.0
232.062515	276.0
234.066772	314.0
242.071152	124.0
253.069016	89.0
272.086975	769.0
274.090302	1000.0
275.088989	168.0
282.086853	444.0
285.065704	2503.0
288.346375	62.0
299.648041	132.0
300.0755	515.0
301.179138	112.0
301.355377	99.0
301.846741	228.0
301.900513	146.0
302.09201	57633.0
302.739441	144.0
302.950592	97.0
303.084625	166.0
304.971924	62.0
305.46405	98.0
328.071594	1681.0
369.12738	191.0
387.917145	58.0
END IONS
BEGIN IONS
PEPMASS=367.203
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Boscalid_C18H12Cl2N2O_3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl
INCHI=InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058363
SCANS=1872
75.195053	2241.131836
80.251228	2602.928955
80.252075	6074.421875
80.357712	2320.133789
81.410095	2297.089111
85.198029	2196.108887
87.589439	2075.885498
91.663826	2099.308838
93.034203	3103.682617
95.133377	2158.416992
100.706223	2490.367676
105.070824	748039.25
106.042137	4600.963867
112.997765	24594.167969
114.869766	2437.889893
116.612114	3121.850098
117.4114	2086.983887
119.379189	2158.495361
121.029228	4569.589844
121.065804	22493.4375
122.037323	2684.707031
127.019478	2508.830566
128.74472	2249.619141
131.957581	2730.789307
133.399933	2993.74707
133.724609	2217.864746
146.024979	37630.308594
146.836746	2324.977051
148.077011	14410.943359
149.011093	18497.625
149.060715	6426473.0
149.109055	18044.007812
149.202805	2222.432861
151.302155	2396.788086
154.990677	3164.311279
155.993927	3664.098633
156.987701	121953.84375
165.055725	108248.179688
184.842712	2672.688721
189.067444	2831.320801
194.500015	2395.844971
204.13945	153086.25
217.311569	3657.537109
222.999023	3575.613037
227.799805	3258.852539
238.994019	2644.94873
239.540802	2664.112793
240.990036	9957.880859
242.600052	2725.701904
258.999725	3064.980713
278.986359	4043.548828
281.129089	5631.454102
283.00174	3987.296875
292.07193	2362.934082
293.210388	2672.396973
295.108856	11427.65625
303.610962	2402.141846
306.982025	10112.599609
309.307556	3527.463623
310.13208	27251.755859
311.141083	68284.617188
311.36496	2441.29541
314.60022	2357.104736
320.340851	2306.781006
329.567383	2520.083252
340.641022	2425.50293
366.982758	3488.035645
367.061127	10772.131836
367.202942	1174764.625
393.244843	2962.074463
END IONS
BEGIN IONS
PEPMASS=541.087
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058366
SCANS=613
102.037117	763.0
116.036026	337.0
117.044273	890.0
141.045883	915.0
144.272629	98.0
145.022842	85.0
146.024216	152.0
148.033066	195.0
149.167297	131.0
149.584457	119.0
149.924408	185.0
152.220535	119.0
158.021347	193.0
165.089233	134.0
171.038208	171.0
176.022781	120.0
178.913055	285.0
181.239578	172.0
199.056732	123.0
201.039413	239.0
202.992416	164.0
210.956985	110.0
214.066574	356.0
215.031891	233.0
232.054443	92.0
234.082397	687.0
239.011551	168.0
242.070908	143.0
254.073746	422.0
258.051208	88.0
268.996338	140.0
272.089478	299.0
274.093109	330.0
285.065857	2489.0
299.768066	128.0
300.07663	509.0
301.091949	217.0
301.527618	199.0
301.808105	106.0
301.927643	88.0
302.09201	73755.0
302.159241	249.0
303.086914	384.0
304.815948	99.0
328.075439	1964.0
337.003784	92.0
362.123932	153.0
370.968048	157.0
371.122345	155.0
371.821289	84.0
372.004761	126.0
400.467987	240.0
415.023926	159.0
416.977631	268.0
419.983673	121.0
435.003296	158.0
440.013092	185.0
454.02179	119.0
455.00882	102.0
473.026672	182.0
479.983398	93.0
505.071136	159.0
505.115387	1877.0
541.044373	110.0
541.090271	155.0
541.571838	148.0
630.732971	111.0
END IONS
BEGIN IONS
PEPMASS=300.057
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Triadimefon_C14H16ClN3O2_2-Butanone, 1-(4-chlorophenoxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl
INCHI=InChI=1S/C14H16ClN3O2/c1-14(2,3)12(19)13(18-9-16-8-17-18)20-11-6-4-10(15)5-7-11/h4-9,13H,1-3H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058367
SCANS=1776
70.302773	4157.065918
70.630943	318.202515
73.378426	311.469147
75.110245	312.158325
76.015495	322.980774
77.430061	310.028564
78.33577	344.904449
84.750015	382.645325
86.16243	329.541321
89.369507	353.683868
91.468521	312.408417
91.604546	331.224243
97.198883	303.966888
98.191048	404.364594
99.938492	330.581512
101.496422	324.693237
108.990799	377.570404
118.232361	368.724701
130.620239	315.189178
138.983185	648.020386
155.986084	554.081482
159.380981	340.312683
164.758972	337.251129
166.978302	3149.577637
167.986237	5330.525391
174.959946	3519.610352
176.523972	332.260468
180.99411	603.236267
182.220261	310.342987
182.973282	1948.418091
185.084991	4187.558105
187.94249	434.055511
188.227539	353.618225
191.996048	759.776611
194.001831	795.567322
195.009872	4326.125977
200.108551	406.334076
201.947021	11376.140625
202.950455	12839.874023
207.009308	344.374115
212.002289	379.256866
212.071854	1749.997559
213.080231	4430.435547
213.215988	344.05188
218.782883	363.18808
219.991135	599.544922
220.017441	684.107239
221.025421	17009.701172
223.119904	368.366943
228.103424	1327.268311
233.988068	494.837982
234.203796	1611.129639
239.996872	532.868958
248.04866	6927.643066
249.056717	72495.773438
256.097961	355.05014
260.00293	614.82605
263.964691	653.574707
264.068451	2513.075684
264.079651	456142.6875
264.192657	526.600342
266.899567	444.593781
279.990234	834.63147
280.010223	576.51001
299.916656	561.995605
299.980713	363.804688
300.057068	390160.6875
300.192749	481.738037
END IONS
BEGIN IONS
PEPMASS=551.116
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058373
SCANS=655
102.035988	188.0
116.038025	1117.0
117.044464	884.0
141.045273	216.0
144.585495	263.0
146.921158	282.0
150.472549	223.0
152.028793	203.0
152.613739	142.0
155.048813	223.0
156.051834	351.0
162.062134	289.0
171.039276	349.0
171.638626	388.0
199.045197	1159.0
213.062531	160.0
214.061386	310.0
232.078674	152.0
234.072418	716.0
242.078552	340.0
247.066757	152.0
252.058212	212.0
254.079865	332.0
255.08194	128.0
262.073181	324.0
264.043976	141.0
270.068909	163.0
272.069672	364.0
274.082092	1044.0
275.094208	258.0
284.068787	126.0
285.063721	2648.0
285.885254	233.0
300.053406	138.0
300.113434	170.0
300.612701	159.0
300.948212	115.0
301.079376	193.0
301.735168	187.0
301.885315	169.0
302.091614	90833.0
303.087006	118.0
328.034698	167.0
328.072876	3391.0
335.006317	131.0
388.991577	112.0
405.005676	104.0
407.023987	193.0
444.96582	211.0
450.012756	173.0
466.993988	109.0
471.021942	194.0
472.998688	180.0
505.11972	1416.0
775.556824	197.0
END IONS
BEGIN IONS
PEPMASS=917.49
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Avermectin B1b_C48H72O14_(1'R,2S,4'S,5S,6R,8'R,10'E,12'S,13'S,14'E,16'E,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-alpha-L-arabino-hexopyranoside M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCC(C)C1C(C=CC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
INCHI=InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058377
SCANS=701
81.038612	143.0
83.0495	242.0
83.810188	194.0
84.02314	671.0
85.029549	1088.0
96.017845	274.0
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108.992432	167.0
110.038795	162.0
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131.0466	166.0
137.054504	210.0
137.09227	152.0
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159.038528	240.0
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170.072891	185.0
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179.263229	403.0
180.987061	169.0
183.079575	161.0
184.055054	160.0
188.084488	161.0
188.696671	257.0
197.102463	405.0
200.131882	124.0
217.122101	234.0
223.077896	822.0
227.030716	137.0
227.070862	157.0
227.116226	203.0
229.108063	17308.0
230.11586	509.0
231.80249	130.0
235.111298	177.0
236.994629	167.0
243.098846	170.0
243.14035	212.0
251.137619	173.0
255.128128	574.0
260.114197	179.0
266.982697	219.0
271.135803	223.0
271.226715	306.0
291.182281	133.0
315.209686	194.0
317.203918	307.0
319.170013	224.0
323.213409	191.0
328.983185	126.0
334.187195	156.0
342.971558	267.0
345.15274	410.0
361.182831	101.0
363.158142	168.0
364.166901	124.0
364.916046	139.0
384.003693	145.0
384.1073	104.0
390.980255	121.0
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397.220001	164.0
399.23175	294.0
412.638062	166.0
426.006653	102.0
429.198883	98.0
431.243622	119.0
443.224274	2327.0
444.229187	289.0
455.285706	210.0
477.553711	107.0
483.281647	169.0
484.996582	186.0
490.006409	165.0
497.020172	218.0
504.985321	168.0
511.22757	131.0
511.285522	637.0
521.330811	194.0
529.296509	2679.0
530.295105	118.0
530.441101	122.0
531.004517	148.0
533.015259	117.0
540.984558	279.0
544.996399	241.0
547.289551	527.0
551.979858	100.0
562.986694	219.0
565.314514	858.0
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575.266602	370.0
576.252747	104.0
594.993652	193.0
655.336853	157.0
665.01239	142.0
670.976868	175.0
689.002808	155.0
750.38446	101.0
759.411133	451.0
761.447632	223.0
761.480957	379.0
762.444092	129.0
793.01532	94.0
798.985901	163.0
811.009766	136.0
827.496216	811.0
828.503235	181.0
835.466858	3268.0
836.47522	1692.0
852.253479	113.0
853.022217	209.0
853.476135	3958.0
854.469482	594.0
856.994019	116.0
871.493652	1400.0
872.478088	173.0
917.150146	122.0
END IONS
BEGIN IONS
PEPMASS=351.208
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C
INCHI=InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058380
SCANS=1980
70.368591	18081.451172
70.470612	17161.40625
71.344765	18395.439453
73.040642	21294.34375
73.50827	18960.435547
76.884438	24345.462891
77.077919	20666.494141
77.78495	23552.931641
83.42569	22005.066406
86.917831	19978.777344
87.286789	22152.921875
88.063332	19347.443359
94.156746	20064.880859
95.025871	21685.148438
98.324776	20710.582031
98.521584	19538.035156
105.071098	6585732.5
105.07312	52310.804688
105.100716	22931.767578
105.308235	23961.904297
111.267265	44784.417969
116.090698	20727.007812
122.037651	36521.84375
123.079117	21430.619141
145.077225	74183.679688
148.077026	111825.140625
149.012497	185706.125
149.061142	52078292.0
149.1082	69855.609375
149.111221	85699.945312
154.775864	21565.4375
163.083923	21343.447266
170.653168	20278.132812
189.067413	277175.84375
196.187866	21586.259766
196.198288	25432.822266
196.891571	21240.404297
201.272202	23210.035156
204.139603	237094.0625
208.560486	26009.96875
209.974686	38234.046875
217.371613	22000.837891
240.857025	24294.712891
275.067902	26142.892578
277.135895	28575.220703
284.288635	22317.324219
288.231354	23050.494141
294.129333	37837.433594
294.137695	776780.875
295.144928	814368.875
306.781891	26249.546875
309.308868	28037.833984
351.208069	8906089.0
353.668152	23302.765625
357.565826	22581.744141
373.847748	20186.841797
END IONS
BEGIN IONS
PEPMASS=943.506
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Doramectin_C50H74O14_Dectomax M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058382
SCANS=723
83.048401	154.0
84.022591	1269.0
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100.933273	281.0
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785.421509	412.0
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796.950684	291.0
798.982178	99.0
805.997986	338.0
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843.050598	112.0
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880.505493	846.0
880.716797	114.0
897.505188	1725.0
898.514465	616.0
900.205872	231.0
942.963074	140.0
END IONS
BEGIN IONS
PEPMASS=387.184
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Tebufenozide_C22H28N2O2_Benzoic acid, 3,5-dimethyl-, 1-(1,1-dimethylethyl)-2-(4-ethylbenzoyl)hydrazide M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C
INCHI=InChI=1S/C22H28N2O2/c1-7-17-8-10-18(11-9-17)20(25)23-24(22(4,5)6)21(26)19-13-15(2)12-16(3)14-19/h8-14H,7H2,1-6H3,(H,23,25)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058383
SCANS=1981
70.466843	3417.420654
70.852196	2450.181396
72.103294	2177.24292
73.54866	2537.196777
75.933235	2268.463623
77.002731	2660.522217
85.79512	2467.651611
89.603188	2571.22998
90.091713	2958.603271
95.201874	2791.682617
105.071106	13957.003906
123.588432	2970.601074
149.061157	199896.1875
161.190338	3102.484619
175.453308	2907.720459
186.592239	2662.528076
203.414551	2696.004639
216.989151	3025.671143
219.499893	3320.758545
227.595367	2878.5625
242.986786	3448.093018
263.011383	3012.951172
278.98645	3275.533203
286.945404	2923.429688
306.982117	4517.961426
313.543091	2910.487061
335.507538	3039.783203
341.020111	2604.703613
346.853821	2841.172119
349.623016	2880.469482
351.207916	133911.671875
359.542999	3294.081543
395.779205	2964.104736
408.405945	2992.67041
END IONS
BEGIN IONS
PEPMASS=462.944
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Fluazinam_C13H4Cl2F6N4O4_2-Pyridinamine, 3-chloro-N-[3-chloro-2,6-dinitro-4-(trifluoromethyl)phenyl]-5-(trifluoromethyl)- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F
INCHI=InChI=1S/C13H4Cl2F6N4O4/c14-6-1-4(12(16,17)18)3-22-11(6)23-9-7(24(26)27)2-5(13(19,20)21)8(15)10(9)25(28)29/h1-3H,(H,22,23)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058388
SCANS=2248
71.38195	42497.414062
73.577232	49279.453125
79.754906	42161.574219
88.302132	41896.109375
89.32106	54414.941406
100.250542	50814.121094
100.401382	52713.460938
114.376541	49668.253906
122.317566	48685.746094
128.239456	45254.449219
129.967117	48426.5625
130.899673	53555.945312
159.360977	47936.65625
159.505142	51662.222656
163.463913	47636.808594
164.487518	42280.722656
164.981888	47189.363281
177.69046	46427.660156
192.978775	75490.875
208.537674	48897.273438
216.978516	79132.335938
230.56488	50167.425781
239.795135	58215.90625
245.787964	47740.964844
272.652069	50787.777344
291.046112	47132.445312
302.976013	166520.1875
302.999756	50405.164062
321.974609	50086.851562
330.970825	314063.75
333.973877	105770.71875
334.982086	1808046.625
337.944305	418653.28125
337.967773	142943.3125
347.973206	227056.734375
349.968567	343458.8125
350.977875	341094.75
351.985046	262274.125
353.939636	308271.0625
357.402405	49178.421875
357.951172	495446.09375
365.939972	870185.1875
366.947113	431599.59375
367.980316	426117.0
368.974792	84863.304688
369.951599	3385887.75
370.95755	169364.1875
377.971436	651752.0625
379.967621	431178.3125
381.983124	70903.71875
385.945648	852499.25
386.954407	2191959.0
396.96933	82100.5
397.978455	11130119.0
404.951996	55066.167969
415.944061	24210776.0
416.951721	261596.578125
420.540192	50675.46875
444.52652	49439.921875
462.944275	3716336.5
487.717194	60157.09375
END IONS
BEGIN IONS
PEPMASS=919.506
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix4_BA4_01_8705.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Ivermectin_C48H74O14_22,23-dihydroavermectin B1 M+FA-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
INCHI=InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30?,31?,33+,34-,35-,36+,37+,38-,39-,40+,41-,42?,43+,44-,45+,47+,48+/m0/s1
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058390
SCANS=757
85.034248	134.0
100.933121	156.0
101.938957	179.0
109.029472	151.0
110.040298	402.0
113.098145	382.0
115.049286	137.0
120.897858	132.0
135.039154	236.0
173.048889	134.0
179.066971	201.0
185.157364	890.0
197.094849	233.0
204.982178	133.0
219.186584	243.0
221.141083	314.0
224.444107	140.0
228.723587	161.0
229.108307	6203.0
230.112747	529.0
241.077164	134.0
276.282532	181.0
282.975677	194.0
307.004669	150.0
307.163177	130.0
325.252563	166.0
334.976868	243.0
338.183533	133.0
369.997314	217.0
376.996643	140.0
390.164185	133.0
425.242401	353.0
439.25589	206.0
461.07666	108.0
491.991364	138.0
500.967896	114.0
501.986694	159.0
502.98291	179.0
505.00647	283.0
510.992706	148.0
520.997131	124.0
531.309998	1196.0
532.306335	220.0
549.317505	135.0
551.975403	121.0
560.981262	215.0
575.26178	244.0
610.956482	98.0
634.970764	233.0
652.959351	109.0
675.952026	217.0
679.002869	129.0
693.000977	147.0
693.423035	250.0
711.004456	164.0
711.406494	115.0
761.42511	162.0
762.448669	121.0
781.031616	145.0
802.523865	134.0
811.610779	129.0
829.500305	180.0
830.520752	146.0
837.483337	1431.0
855.482666	1194.0
856.505432	416.0
873.399414	205.0
873.508301	766.0
919.033203	185.0
END IONS
BEGIN IONS
PEPMASS=505.11
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058393
SCANS=2308
70.019394	38213.890625
73.349365	56972.367188
73.734612	32554.998047
73.98056	37871.414062
74.708359	41989.753906
76.415474	39458.707031
76.834908	36153.203125
78.401909	39558.707031
79.456444	35892.785156
83.414307	35489.152344
83.958199	36484.9375
84.990303	44329.847656
86.453911	38979.847656
86.524864	38672.285156
88.353691	36015.164062
89.813316	37800.519531
93.022507	40347.6875
95.057732	35542.148438
99.307983	40302.816406
102.034912	6010628.5
107.747673	40967.765625
109.813255	35153.117188
110.985306	41981.492188
115.030273	659659.0625
116.035851	47494.453125
116.038223	5479197.0
116.050667	1163842.375
117.046013	8642140.0
121.347816	36190.851562
126.035027	85099.4375
128.050583	44464.511719
131.061752	229875.265625
132.033112	50337.8125
137.021103	93572.367188
141.046112	2375978.5
141.048889	68729.445312
145.027084	513978.09375
146.024963	162229.015625
148.023209	43144.625
150.881149	44112.601562
152.031677	48691.484375
155.581726	62141.546875
156.056839	277740.625
157.02684	250328.703125
160.038132	39467.871094
166.034622	51252.492188
170.022675	63910.828125
171.042892	786142.125
176.033356	74722.546875
179.04277	188938.359375
184.787918	38210.441406
185.033585	241625.59375
199.048813	1856148.375
214.066803	1363928.625
219.057098	80244.554688
227.068619	37231.234375
227.368317	43017.542969
232.057281	208276.71875
233.064804	52817.363281
234.072891	939216.3125
235.680283	36259.136719
237.284271	39479.410156
242.072388	713921.125
243.005585	39335.992188
243.838654	38636.722656
246.05954	46234.398438
247.074051	49218.835938
252.063431	395666.65625
253.071472	41789.601562
254.079041	378271.0
258.053467	82765.976562
261.064972	82611.46875
262.079193	219253.515625
272.069824	967416.75
272.089203	78620.71875
274.085052	1897968.25
275.080933	452799.4375
280.070251	56027.007812
282.085052	314056.3125
285.064331	5342007.0
285.073425	52255.304688
300.075348	580685.3125
301.94812	80523.679688
302.077545	275597.6875
302.091248	68928760.0
302.230743	156514.671875
328.071381	2778501.0
416.121094	38663.769531
471.597473	45285.574219
500.809631	41370.320312
END IONS
BEGIN IONS
PEPMASS=493.184
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Maxis HD qTOF
FILENAME=Pesticide_mix8_BA8_01_8709.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide8_Hydramethylnon_C25H24F6N4_2(1H)-Pyrimidinone, tetrahydro-5,5-dimethyl-, 2-[(2E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-2-propen-1-ylidene]hydrazone M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3)C(F)(F)F)C
INCHI=InChI=1S/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058394
SCANS=524
89.11972	120.0
101.833733	136.0
124.085495	181.0
126.103798	237.0
126.26416	124.0
136.640427	88.0
139.751297	281.0
144.04361	198.0
145.025772	6988.0
147.323715	179.0
151.09523	158.0
159.047073	841.0
164.045685	323.0
164.649521	159.0
169.018173	248.0
170.012665	250.0
176.892471	144.0
177.099213	290.0
183.041046	141.0
183.837372	112.0
186.054199	326.0
189.015671	957.0
193.144608	116.0
196.035873	244.0
196.092331	211.0
198.056	473.0
200.059921	127.0
201.092148	71.0
201.878967	160.0
202.112762	189.0
210.056259	132.0
213.318878	336.0
214.717926	155.0
220.06694	184.0
228.153992	104.0
232.991989	157.0
236.039032	151.0
236.907639	160.0
237.065659	16344.0
237.109924	168.0
238.059921	1635.0
240.099792	184.0
242.123978	590.0
247.111572	205.0
255.110855	988.0
263.066284	250.0
270.12851	113.0
276.133179	9926.0
277.581055	180.0
293.583496	192.0
294.121368	1541.0
295.059784	99.0
295.152466	160.0
295.711731	80.0
295.960846	222.0
296.138702	15056.0
297.128998	209.0
298.056061	313.0
299.002167	241.0
299.294128	164.0
307.038055	127.0
315.073853	320.0
329.025299	130.0
333.073486	160.0
334.14444	429.0
335.083801	420.0
346.505096	101.0
347.147766	7614.0
353.075592	511.0
354.307068	91.0
355.090485	4193.0
355.529327	99.0
356.094025	249.0
363.093231	618.0
367.089539	231.0
368.085266	127.0
381.084442	2032.0
383.099091	6201.0
383.321564	156.0
396.104187	102.0
397.111755	162.0
399.064758	123.0
408.09671	133.0
413.008331	178.0
417.109436	316.0
437.118408	1599.0
445.159729	97.0
473.183563	289.0
476.158478	167.0
491.175537	126.0
492.397064	159.0
492.930054	121.0
493.185791	28977.0
496.753967	122.0
END IONS
BEGIN IONS
PEPMASS=541.087
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide4_Metaflumizone_C24H16F6N4O2_(2E)-2-{2-(4-Cyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene}-N-[4-(trifluoromethoxy)phenyl]hydrazinecarboxamide M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N
INCHI=InChI=1S/C24H16F6N4O2/c25-23(26,27)18-3-1-2-17(13-18)21(12-15-4-6-16(14-31)7-5-15)33-34-22(35)32-19-8-10-20(11-9-19)36-24(28,29)30/h1-11,13H,12H2,(H2,32,34,35)/b33-21+
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058398
SCANS=2310
71.895393	3189.169434
73.349365	5554.32666
87.959763	3058.963867
90.264709	3047.489258
90.7314	3121.837646
101.281685	3729.926514
102.034996	382700.5
108.663437	3780.15625
110.428177	3059.781006
115.030533	35923.71875
115.087296	3460.77832
116.038315	388903.71875
116.050766	65699.890625
117.046097	504878.59375
117.816422	3177.328613
126.035027	7371.547363
131.061752	22205.867188
132.033112	5292.091797
132.861572	3329.011719
134.82634	3595.326904
137.021103	14382.991211
137.872452	3535.160156
140.945663	3080.929443
141.046204	167982.421875
141.22821	4120.635742
145.027191	32862.207031
146.024963	13903.460938
146.027466	3271.241211
149.822754	3389.508789
152.03212	6932.820801
156.057266	5616.577637
156.081192	3252.534424
157.02739	17296.78125
160.037659	4197.099609
160.972153	4236.290527
170.022675	5001.258789
171.042892	70208.601562
179.042786	6622.862305
184.714676	3383.348389
185.033585	16191.039062
192.054108	3291.735352
199.04892	126848.726562
213.184265	3915.549561
214.06691	107600.898438
232.057281	16832.875
234.072998	76727.0
242.07254	43889.335938
246.075104	4285.708984
247.055649	5592.601074
250.032684	3361.036377
252.063492	21814.082031
254.078781	44869.992188
261.064972	3484.826416
262.079224	17759.546875
272.069977	71481.59375
272.089203	16934.322266
274.085022	132627.125
275.080902	25555.8125
282.085022	19111.75
285.065491	337440.59375
285.073425	6033.751953
300.075317	36689.566406
301.951843	10387.214844
302.091248	6216945.5
302.234497	9471.302734
328.071411	266440.78125
328.081329	4018.479492
360.349396	3654.344238
505.110992	38518.890625
524.079529	3900.746582
542.800659	3730.496582
END IONS
BEGIN IONS
PEPMASS=912.512
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix4_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
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END IONS
BEGIN IONS
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END IONS
BEGIN IONS
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END IONS
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300.991516	2371.622314
301.009552	336.387756
308.893799	346.863617
320.97937	1380.622314
320.997101	1603.530884
333.508148	329.896515
340.987061	385.436859
341.003479	1651.762085
341.022888	449.770874
343.338928	368.188782
364.669678	384.20224
END IONS
BEGIN IONS
PEPMASS=493.184
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix8_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
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PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
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PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058426
SCANS=1994
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493.473297	709.178284
END IONS
BEGIN IONS
PEPMASS=529.16
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix8_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
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DATACOLLECTOR=lfnothias
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INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058430
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END IONS
BEGIN IONS
PEPMASS=248.002
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Clothianidin_C6H8ClN5O2S_[C(E)]-N-[(2-Chloro-5-thiazolyl)methyl]-N?-methyl-N?-nitroguanidine M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CN=C(NCC1=CN=C(S1)Cl)N[N+](=O)[O-]
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)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058433
SCANS=779
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END IONS
BEGIN IONS
PEPMASS=384.975
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
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SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
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DATACOLLECTOR=lfnothias
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INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
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SPECTRUMID=CCMSLIB00001058436
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384.974792	8220535.5
385.179077	20596.505859
388.620514	6220.858887
409.127106	6186.416504
END IONS
BEGIN IONS
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CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Ethiprole_C13H9Cl2F3N4OS_1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)- M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N
INCHI=InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058442
SCANS=1667
71.453072	15713.793945
71.554443	11601.032227
76.006546	6290.123535
77.014259	11219.464844
78.126572	5909.509277
82.617233	13528.495117
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87.434921	6700.501953
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101.750778	7500.167969
102.94899	12011.066406
103.031525	6137.314453
108.713425	5816.304688
113.014847	34059.441406
122.513794	6727.040527
126.021278	6222.617188
143.005447	12276.857422
144.991501	6688.831055
146.938934	25693.566406
148.799133	7443.833496
148.991287	14788.831055
150.003845	127788.304688
155.318848	6254.387207
162.156479	6115.75293
163.008911	8924.480469
163.011902	132359.796875
169.562042	6365.530273
170.010071	792528.125
176.104843	6105.678223
180.998169	6958.575684
182.010025	329103.75
182.013519	9024.106445
183.017914	1819503.625
183.432541	7000.913086
186.929932	7498.660156
190.928696	26189.169922
198.988266	12415.641602
206.628464	6584.129883
208.958923	43040.300781
210.782974	7482.229492
212.949738	40544.539062
214.990036	28532.582031
216.979263	38188.253906
217.986984	1417666.5
218.009903	9653.844727
218.994827	281380.34375
219.781616	7937.714355
221.305435	6136.003906
223.983871	14379.844727
226.98996	11805.854492
229.95256	7302.934082
233.981323	218657.21875
234.947571	10357.594727
235.955963	8516.821289
238.043655	6704.057129
239.777512	6849.421387
242.984955	42022.246094
243.989532	533661.375
245.981659	87098.523438
246.551804	6627.95752
246.989456	190671.484375
249.295547	7955.008301
249.958633	4436954.0
250.620621	7554.106934
253.986771	69863.625
255.990158	6968.12207
261.958527	1728543.75
261.966583	12576.884766
262.952698	12062.901367
265.136108	6696.520996
267.989624	341298.5
271.984894	76675.546875
275.9505	7878.578125
277.953857	1868266.625
278.962097	121996.085938
281.99295	317086.8125
283.000824	79520.046875
287.962372	218475.921875
289.514435	6717.912598
303.957458	121247.71875
313.964783	1310695.5
313.975311	13418.967773
317.959991	13629.739258
317.96936	502677.1875
329.960754	4566966.5
330.967926	3892448.25
336.439178	8153.889648
348.934143	7725.524902
358.998749	14703.959961
365.936249	78679.710938
366.944489	25583.904297
371.084625	7347.831055
401.606567	7812.628906
END IONS
BEGIN IONS
PEPMASS=430.952
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Ethiprole_C13H9Cl2F3N4OS_1H-Pyrazole-3-carbonitrile, 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(ethylsulfinyl)- M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CCS(=O)C1=C(N(N=C1C#N)C2=C(C=C(C=C2Cl)C(F)(F)F)Cl)N
INCHI=InChI=1S/C13H9Cl2F3N4OS/c1-2-24(23)11-9(5-19)21-22(12(11)20)10-7(14)3-6(4-8(10)15)13(16,17)18/h3-4H,2,20H2,1H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058444
SCANS=1661
70.720016	306.271332
71.388535	296.633087
72.030617	286.94278
73.205994	286.707184
75.224472	278.864288
75.586723	312.628204
76.949249	527.073547
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82.96183	328.960724
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88.006561	657.476013
92.669525	332.9104
92.995735	591.0672
96.987022	339.314697
106.846352	340.474121
108.990837	561.717834
109.422478	350.97879
111.576317	351.020599
112.957626	363.380707
112.985817	666.38269
118.995392	397.438263
120.939651	873.682861
120.962364	606.923889
128.386642	327.164581
129.66655	346.309662
132.990982	629.416016
133.349945	379.187012
136.985779	565.865723
144.332199	408.146698
146.961456	3396.911621
146.96431	321.386139
147.60434	397.255035
148.95726	2010.5271
150.00386	862.266724
158.951523	644.669312
164.927658	1471.082397
170.010132	18207.294922
174.956207	10502.787109
182.010071	1778.276367
183.01799	13210.087891
185.046173	368.185944
192.989609	402.841736
194.987946	552.873962
196.98732	447.908508
204.990173	447.424927
205.51944	353.537781
210.537231	353.376068
217.987015	7204.227539
218.582809	344.590912
218.988754	569.424255
218.994904	2509.99707
228.989822	1642.117432
233.98201	4321.554688
234.982651	390.82782
238.897766	2272.639404
240.990128	645.503662
243.989609	4664.467773
244.98494	461.216034
245.003128	349.759827
246.98938	2585.675537
246.999268	2692.659424
249.95874	44015.621094
249.966202	644.823608
250.897461	6212.040039
256.984741	638.842529
258.999817	665.335449
261.952545	586.904297
261.958527	5514.587402
262.994202	400.761383
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276.990509	598.170776
277.953918	17061.384766
278.915771	516.870605
278.962158	748.700195
278.986481	1442.834717
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283.000732	1952.612427
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294.887939	4381.314453
294.981598	678.853577
300.99118	611.678772
302.98703	2420.771729
303.006073	498.164581
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307.0	584.365967
310.995392	1678.21521
313.964844	16486.335938
314.987091	557.759155
317.969513	8256.917969
321.985626	411.198486
322.994995	586.327271
326.987823	772.132751
329.949493	771.505676
329.960846	64641.714844
330.968018	78779.40625
330.983734	2241.112549
331.002289	1393.657715
340.984314	1890.954712
342.981903	666.325806
342.999969	569.076355
346.993286	506.994354
350.987549	3814.984619
351.006866	478.494965
358.998932	4701.304199
365.938202	671.419434
366.942902	362.386963
370.977966	558.202087
370.992889	2678.493408
371.01355	775.513184
377.649384	387.391144
390.980469	5939.486328
391.000275	2509.248779
394.975861	4185.70752
410.987671	2409.095947
411.005737	624.764099
413.00473	443.602997
426.910217	431.9758
430.978149	455.759003
430.995117	2951.574463
431.014221	655.931519
431.031189	378.737579
END IONS
BEGIN IONS
PEPMASS=434.931
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Fipronil_C12H4Cl2F6N4OS_5-Amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-[(trifluoromethyl)sulfinyl]-1H-pyrazole-3-carbonitrile M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F
INCHI=InChI=1S/C12H4Cl2F6N4OS/c13-5-1-4(11(15,16)17)2-6(14)8(5)24-10(22)9(7(3-21)23-24)26(25)12(18,19)20/h1-2H,22H2
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058449
SCANS=2023
71.129341	62533.09375
71.452934	117434.03125
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76.298401	73017.648438
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84.990173	1136207.75
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113.014572	479419.53125
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148.259247	70131.195312
148.991302	310510.34375
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159.610291	75735.460938
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208.958221	700610.625
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212.761246	71487.585938
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272.251099	74439.507812
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321.702148	82858.757812
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350.643738	82473.554688
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365.936493	2828382.5
398.955414	968542.6875
399.101044	94786.90625
434.932281	655218.25
END IONS
BEGIN IONS
PEPMASS=681.016
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058452
SCANS=2024
70.740021	21682.082031
73.194984	18232.501953
74.981514	23073.431641
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258.018066	132017.421875
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271.921143	11991266.0
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405.962524	84320.578125
479.575623	28174.949219
563.093628	26804.244141
581.203064	24900.023438
592.728577	26100.349609
649.71106	27665.408203
END IONS
BEGIN IONS
PEPMASS=716.992
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
NAME=Pesticide5_Cyazofamid_C13H13ClN4O2S_4-Chloro-1-(dimethylaminosulfonyl)-5-(p-tolyl)imidazole-2-carbonitrile M+Cl
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl
INCHI=InChI=1S/C13H13ClN4O2S/c1-9-4-6-10(7-5-9)12-13(14)16-11(8-15)18(12)21(19,20)17(2)3/h4-7H,1-3H3
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058458
SCANS=1971
78.97361	1653.981812
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236.149445	3820.424316
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306.421631	8603.041016
315.286621	2054.298828
405.962219	21846.640625
436.32077	2054.194092
447.176361	1886.136108
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607.278015	2115.66333
610.201599	1885.283936
632.82312	2318.246826
681.013611	6304.303223
END IONS
BEGIN IONS
PEPMASS=342.024
CHARGE=1
MSLEVEL=2
SOURCE_INSTRUMENT= -Q-Exactive Plus Orbitrap Res 70k
FILENAME=Pesticide_Mix5_neg.mzXML
SEQ=*..*
IONMODE=negative
ORGANISM=GNPS-COLLECTIONS-PESTICIDES-NEGATIVE
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PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl
INCHI=InChI=1S/C14H15Cl2N3OS/c15-11-4-2-1-3-10(11)7-14(20,13(16)5-6-13)8-19-12(21)17-9-18-19/h1-4,9,20H,5-8H2,(H,17,18,21)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058471
SCANS=1819
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158.988098	14664.501953
159.949387	12284.867188
162.18541	14888.950195
163.515976	13677.083984
178.00882	15972.186523
178.910522	12861.12793
179.426331	11844.467773
180.023941	1990491.875
181.032272	13807.030273
182.851898	14040.6875
183.004364	354331.625
183.150711	13588.404297
184.18306	12891.879883
216.00032	666310.1875
218.748413	13655.762695
219.033325	82592.460938
220.053864	20065.478516
222.825455	12763.304688
247.06488	87251.046875
250.021469	30729.103516
252.788223	12658.376953
254.84024	13795.341797
264.036957	1121122.0
266.016724	48744.914062
270.069885	17457.476562
274.075409	32066.310547
278.016479	245873.390625
306.048065	1785387.125
335.996277	16050.592773
340.618744	15602.793945
342.024384	9468700.0
342.192444	16998.355469
END IONS