This repository has been archived by the owner on Jun 5, 2024. It is now read-only.
-
Notifications
You must be signed in to change notification settings - Fork 1
/
pesticides.mgf
6393 lines (6393 loc) · 149 KB
/
pesticides.mgf
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
349
350
351
352
353
354
355
356
357
358
359
360
361
362
363
364
365
366
367
368
369
370
371
372
373
374
375
376
377
378
379
380
381
382
383
384
385
386
387
388
389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561
562
563
564
565
566
567
568
569
570
571
572
573
574
575
576
577
578
579
580
581
582
583
584
585
586
587
588
589
590
591
592
593
594
595
596
597
598
599
600
601
602
603
604
605
606
607
608
609
610
611
612
613
614
615
616
617
618
619
620
621
622
623
624
625
626
627
628
629
630
631
632
633
634
635
636
637
638
639
640
641
642
643
644
645
646
647
648
649
650
651
652
653
654
655
656
657
658
659
660
661
662
663
664
665
666
667
668
669
670
671
672
673
674
675
676
677
678
679
680
681
682
683
684
685
686
687
688
689
690
691
692
693
694
695
696
697
698
699
700
701
702
703
704
705
706
707
708
709
710
711
712
713
714
715
716
717
718
719
720
721
722
723
724
725
726
727
728
729
730
731
732
733
734
735
736
737
738
739
740
741
742
743
744
745
746
747
748
749
750
751
752
753
754
755
756
757
758
759
760
761
762
763
764
765
766
767
768
769
770
771
772
773
774
775
776
777
778
779
780
781
782
783
784
785
786
787
788
789
790
791
792
793
794
795
796
797
798
799
800
801
802
803
804
805
806
807
808
809
810
811
812
813
814
815
816
817
818
819
820
821
822
823
824
825
826
827
828
829
830
831
832
833
834
835
836
837
838
839
840
841
842
843
844
845
846
847
848
849
850
851
852
853
854
855
856
857
858
859
860
861
862
863
864
865
866
867
868
869
870
871
872
873
874
875
876
877
878
879
880
881
882
883
884
885
886
887
888
889
890
891
892
893
894
895
896
897
898
899
900
901
902
903
904
905
906
907
908
909
910
911
912
913
914
915
916
917
918
919
920
921
922
923
924
925
926
927
928
929
930
931
932
933
934
935
936
937
938
939
940
941
942
943
944
945
946
947
948
949
950
951
952
953
954
955
956
957
958
959
960
961
962
963
964
965
966
967
968
969
970
971
972
973
974
975
976
977
978
979
980
981
982
983
984
985
986
987
988
989
990
991
992
993
994
995
996
997
998
999
1000
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
92.050423 311507.53125
101.35421 12669.960938
101.923286 12677.509766
110.177071 13334.1875
121.272697 12633.004883
126.968719 136388.234375
126.996384 15176.239258
127.003166 182541.609375
127.007233 34249832.0
127.04425 42121.414062
127.046623 68119.5625
127.332687 13004.168945
145.64238 13413.945312
152.986496 15291.621094
165.913391 13092.302734
175.603226 12761.53125
177.348831 13346.677734
183.222946 12318.283203
185.695435 15095.069336
189.437851 15187.913086
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
84.925095 979.147156
85.083809 864.582092
85.299362 1008.2229
90.328369 1032.316406
91.029877 106739.117188
92.050163 7449.46582
92.884132 1003.328491
98.564941 930.161804
99.049606 967.311279
100.207428 895.207642
105.05854 1142.833862
120.726341 972.589417
124.314095 899.925354
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
77.385483 993.777161
77.93026 837.841431
80.598763 797.915161
88.43409 847.090271
91.028664 1546.953003
91.030144 36244.53125
91.253983 1102.05542
91.333824 806.159241
92.050461 1949.169189
97.566452 915.687134
101.37867 892.764282
107.746872 881.765808
108.879982 1018.153137
112.847496 835.073303
118.04174 950.920166
120.264992 796.011292
126.967896 1013.832581
126.969597 1211.43103
127.003189 5478.846191
127.006927 925206.5
127.045288 2057.085693
127.970551 894.724365
133.262665 961.704956
134.070709 1137.058716
137.124603 872.397278
141.279953 881.437134
149.101288 927.734131
149.410461 895.165466
159.947418 952.196655
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
74.352699 223.88855
74.530289 212.190796
76.778877 218.494125
76.89547 240.967789
78.580162 213.551529
78.96534 12880.634766
81.375626 224.872208
86.988396 334.09729
92.927948 13180.380859
92.995529 3672.512207
94.626259 246.928345
94.924965 13145.848633
94.993591 388.206818
96.976158 10412.742188
99.005241 308.771912
100.862183 228.785919
102.654114 247.113342
104.99585 6378.486816
106.504059 211.277542
107.017021 418.227295
107.219978 241.999603
108.622887 218.279404
109.012657 234.265076
110.500031 239.395767
114.581589 298.490082
115.000389 276.059174
116.995911 5947.436523
119.198463 269.186035
120.036079 229.619171
120.99073 315.910095
121.164803 238.10585
123.005325 1005.42981
127.000145 1039.387817
130.992752 485.793915
132.970947 243.320496
140.996048 3663.487549
142.992905 5023.747559
142.9953 957.985168
143.01152 1594.42041
144.990662 337.84668
146.990036 348.773529
147.006516 474.466461
150.988892 2954.248535
151.00032 613.890991
154.992981 542.252563
163.000992 280.151001
163.017776 1064.938599
163.025711 4581.387207
164.54454 272.869354
166.996613 502.425873
167.012482 266.68869
167.03244 290.191162
167.107727 396.726501
170.987686 10027.28418
170.990952 430.860687
171.00679 3984.820801
179.020615 282.437378
181.01619 2737.487061
182.987457 2886.806152
189.040955 1564.701172
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
SCANS=1372
70.378105 1648.021729
72.368965 1354.579956
81.953293 1522.714233
84.756477 1541.567871
84.798126 1390.645142
89.331841 1459.452637
92.050453 3030.663086
92.995689 1857.097168
94.78141 1659.676147
103.478104 1471.693237
106.360573 1390.290527
107.891548 1394.598511
109.048279 1575.129761
116.995857 14711.948242
117.45636 1494.318604
118.211311 1345.593262
121.980423 8490.950195
128.616989 1472.669922
130.551926 1350.164307
131.509399 1600.203125
133.331985 1906.213867
134.040512 1531.528809
137.719376 1679.321777
140.961121 1763.814575
140.996048 1730.61377
149.975494 198518.609375
152.896805 2573.991699
156.955521 2654.874268
159.972839 356030.53125
160.024185 1476.227905
160.038101 3335.056641
166.011246 2429.213135
171.707901 1764.746216
180.948486 1647.270142
182.9879 12364.077148
184.876678 1834.435791
184.950607 6294.784668
185.885208 1788.325439
185.95195 1018021.9375
186.017426 19319.210938
186.021103 1782.456421
187.967514 6589.596191
190.993103 8022.620605
195.474304 2202.072754
210.98262 7859.163574
210.999344 7290.004883
230.918045 2003.437866
231.009613 1685444.75
231.075424 41036.53125
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
NAME=Pesticide3_Diflubenzuron_C14H9ClF2N2O2_N-[(4-Chlorophenyl)carbamoyl]-2,6-difluorobenzamide M-H
PI=Dorrestein/Touboul
DATACOLLECTOR=lfnothias
SMILES=C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F
INCHI=InChI=1S/C14H9ClF2N2O2/c15-8-4-6-9(7-5-8)18-14(21)19-13(20)12-10(16)2-1-3-11(12)17/h1-7H,(H2,18,19,20,21)
INCHIAUX=N/A
PUBMED=n/a
SUBMITUSER=mwang87
TAGS=
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00001058264
SCANS=1772
70.499237 11121.253906
75.340157 11368.794922
78.74511 11375.603516
81.121902 12181.450195
82.531464 11538.429688
83.066193 11395.354492
93.014458 371775.28125
104.146309 11710.199219
112.22921 13030.732422
113.021111 1364730.875
113.023102 29283.671875
126.011887 579879.0
131.103745 13576.740234
137.098724 13550.517578
142.201431 12900.200195
143.305588 12049.810547
151.006912 1268025.375
156.026749 741181.5625
160.75975 12715.168945
188.774979 12298.321289
196.305222 13737.850586
210.064194 13710.392578
211.907166 12777.15332
221.498367 12650.871094
223.56076 12443.246094
246.012863 58054.746094
251.127548 11989.155273
265.281525 12279.414062
267.611328 12599.55957
274.779297 16009.441406
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
80.555191 6958.725586
85.259598 7028.074707
85.964752 7633.516113
93.619781 6547.099121
96.819359 6931.334473
103.186424 6531.01709
104.954704 26946.664062
112.697258 6974.170898
118.455429 18902.011719
121.980431 12895.924805
123.995911 39489.359375
143.397552 7781.064941
149.975479 614264.375
149.978531 12004.375
152.465088 7163.355957
153.226852 7300.218262
159.920059 9245.451172
159.972839 7964397.5
160.002106 7543.385742
160.027054 29414.501953
166.598648 7256.82373
185.95195 2804349.5
187.967514 12190.744141
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
73.359489 6575.768066
76.595413 7062.664062
79.027885 6684.683594
81.838531 6576.907227
84.990295 2102948.5
90.248634 6320.805664
93.969177 7144.137207
97.547714 6882.875488
106.029968 10862.045898
107.03775 41890.042969
107.199173 6163.004395
108.57618 6668.574707
110.041199 181349.265625
116.264999 6284.269043
119.208633 5944.505371
121.417252 6119.970215
135.039307 7162.72168
141.214264 6824.635254
147.499725 6818.415527
148.209137 6701.348145
152.356674 6905.377441
153.954041 8198.143555
153.956757 9424.683594
154.006607 6386001.5
154.058273 11903.78125
158.906799 6439.624512
161.916306 6136.927246
163.944672 7397.185059
176.032806 2007122.875
179.881943 7245.501465
186.695587 6082.802246
190.733627 6918.004395
201.028641 27225.001953
214.737564 7512.961426
251.343781 7538.822266
269.077972 8391.760742
269.81424 6015.51416
284.895416 7475.662598
300.026276 7593.951172
314.020233 124276.195312
321.049011 10235.746094
324.972351 6372.055664
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
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=CCMSLIB00001058272
SCANS=2104
72.532021 14261.756836
75.040512 13002.796875
77.03508 13754.173828
77.657074 14962.931641
85.534691 13165.650391
93.014267 140923.75
94.994682 34601.6875
96.99041 502143.9375
109.601524 14187.291992
109.956924 15952.225586
110.041183 95987.984375
113.020851 702869.0
114.214249 16208.800781
116.996803 383072.3125
124.254982 15261.820312
128.928162 14214.973633
136.020233 107598.085938
140.159714 16246.461914
142.121429 15435.011719
156.026749 499341.0
157.025497 14606.927734
158.00386 16061.329102
160.449387 17552.105469
169.171036 14830.944336
173.951813 94797.828125
174.896851 19283.285156
174.90123 13332.811523
174.905624 15994.574219
174.959946 12065792.0
175.020874 27527.769531
175.653473 16393.521484
185.111771 14238.229492
185.95195 998245.8125
198.857819 18412.634766
199.954956 392079.4375
201.94693 188655.765625
210.013641 17221.335938
215.942322 32929.851562
233.26825 15035.87793
235.949112 124696.320312
240.998016 27425.371094
255.95517 844376.5
258.000305 200307.171875
261.928314 27891.583984
275.961304 5978440.0
284.987823 277691.25
293.977539 143127.828125
294.960907 170701.53125
300.947723 23420.568359
300.95636 780346.5
301.990356 943787.875
302.998444 33821.648438
307.334351 16402.861328
320.964447 23263.361328
338.974365 53017.261719
357.556183 16916.185547
359.001892 34777.929688
371.561371 16724.712891
381.540833 14595.443359
386.84433 16060.34375
394.558929 18799.355469
394.979279 18961.248047
395.962677 152691.046875
402.991821 783459.0625
413.396942 15729.222656
415.968109 73530.359375
422.999207 224032.484375
427.456482 17222.720703
438.875671 17487.960938
438.969452 3784278.5
458.975616 25052.765625
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
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=CCMSLIB00001058277
SCANS=2160
71.15081 7084.339844
71.425568 8162.079102
73.421066 7276.652344
74.285843 7735.411133
79.407082 8505.311523
84.926048 8042.974121
84.969307 13026.161133
84.990303 5400955.0
85.010551 10255.760742
86.466293 7575.49707
87.558342 7401.110352
88.444153 8221.321289
90.432709 7762.773438
91.492584 6975.813965
92.137222 7434.533203
92.294716 7552.279297
93.014435 178947.71875
94.30793 7803.815918
100.39444 7120.79248
103.555786 9381.606445
105.281837 8518.682617
105.837868 8985.891602
109.412933 7743.355957
110.041183 12289.570312
113.021103 817678.0625
113.023094 15664.736328
116.271843 7316.53125
119.605927 7471.436035
125.898232 8489.423828
127.103371 7607.30127
134.028748 9505.320312
135.191635 8418.866211
136.020599 17342.798828
137.009674 8438.150391
140.468719 8194.569336
140.998825 497461.15625
143.580566 8095.833984
156.002716 12099.375
156.026733 645178.9375
156.030441 8022.253906
157.31427 7707.71582
157.466446 10575.383789
162.982712 435713.28125
164.015381 7347.861328
165.348785 9041.619141
165.994003 363986.21875
167.986053 295360.53125
182.98912 12822.868164
201.073257 8679.448242
213.794495 7515.854004
216.046967 16251.597656
216.253448 10552.486328
216.757324 9307.140625
217.37236 8751.324219
234.190186 8813.334961
236.971664 10221.396484
251.026581 62881.023438
260.015839 40595.433594