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comparison test-data/test8.msp @ 6:f0fe957df1cc draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 148c6b04fff1cedd890d33e98d4fd787026a8628
author recetox
date Thu, 12 Jun 2025 09:17:20 +0000
parents
children 06f2d0d6d107
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5:964b4559eb1b 6:f0fe957df1cc
1 NAME: Glyphosate (M+H)
2 msLevel: MS1
3 PRECURSORTYPE: [M+H]+
4 FORMULA: C3H8N1O5P1
5 charge: 1
6 ionization_mode: positive
7 precursor_mz: 170.021284986
8 Num Peaks: 1
9 170.021285308091 100
10
11 NAME: Chlormequat chloride (M+H)
12 msLevel: MS1
13 PRECURSORTYPE: [M+H]+
14 FORMULA: C5H13N1Cl1
15 charge: 1
16 ionization_mode: positive
17 precursor_mz: 123.080928096
18 Num Peaks: 2
19 123.080928588091 100
20 125.077978478091 31.9957761351637
21
22 NAME: (Aminomethyl)phosphonic acid (M+H)
23 msLevel: MS1
24 PRECURSORTYPE: [M+H]+
25 FORMULA: C1H6N1O3P1
26 charge: 1
27 ionization_mode: positive
28 precursor_mz: 112.015805682
29 Num Peaks: 1
30 112.015806004091 100
31
32 NAME: alpha-Fluoro-beta-alanine (M+H)
33 msLevel: MS1
34 PRECURSORTYPE: [M+H]+
35 FORMULA: C3H6N1O2F1
36 charge: 1
37 ionization_mode: positive
38 precursor_mz: 108.045532652
39 Num Peaks: 1
40 108.045533094091 100
41
42 NAME: 5-fluorouracil (M+H)
43 msLevel: MS1
44 PRECURSORTYPE: [M+H]+
45 FORMULA: C4H3N2O2F1
46 charge: 1
47 ionization_mode: positive
48 precursor_mz: 131.025131556
49 Num Peaks: 1
50 131.025132008091 100
51
52 NAME: Gemcitabine (M+H)
53 msLevel: MS1
54 PRECURSORTYPE: [M+H]+
55 FORMULA: C9H11N3O4F2
56 charge: 1
57 ionization_mode: positive
58 precursor_mz: 264.079038272
59 retention_time: 1.1
60 Num Peaks: 1
61 264.079038714091 100
62
63 NAME: Cyclophosphamide (M+H)
64 msLevel: MS1
65 PRECURSORTYPE: [M+H]+
66 FORMULA: C7H15N2O2Cl2P1
67 charge: 1
68 ionization_mode: positive
69 precursor_mz: 261.03209571
70 retention_time: 4.2
71 Num Peaks: 3
72 261.032096102091 100
73 263.029145992091 63.9915522703273
74 265.026195882091 10.2372969049151
75
76 NAME: Cytarabine (M+H)
77 msLevel: MS1
78 PRECURSORTYPE: [M+H]+
79 FORMULA: C9H13N3O5
80 charge: 1
81 ionization_mode: positive
82 precursor_mz: 244.092796516
83 retention_time: 0.8
84 Num Peaks: 1
85 244.092796998091 100
86
87 NAME: Ifosfamide (M+H)
88 msLevel: MS1
89 PRECURSORTYPE: [M+H]+
90 FORMULA: C7H15N2O2Cl2P1
91 charge: 1
92 ionization_mode: positive
93 precursor_mz: 261.03209571
94 retention_time: 3.9
95 Num Peaks: 3
96 261.032096102091 100
97 263.029145992091 63.9915522703273
98 265.026195882091 10.2372969049151
99
100 NAME: Paraquat dichloride (M+H)
101 msLevel: MS1
102 PRECURSORTYPE: [M+H]+
103 FORMULA: C12H14N2
104 charge: 1
105 ionization_mode: positive
106 precursor_mz: 187.122974448
107 Num Peaks: 2
108 187.122974920091 100
109 188.126329760091 12.9788739512787
110
111 NAME: Acetaminophen sulfate (M+H)
112 msLevel: MS1
113 PRECURSORTYPE: [M+H]+
114 FORMULA: C8H9N1O5S1
115 charge: 1
116 ionization_mode: positive
117 precursor_mz: 232.027419388
118 retention_time: 0.5
119 Num Peaks: 1
120 232.027419580091 100
121
122 NAME: Acetaminophen mercapturate (M+H)
123 msLevel: MS1
124 PRECURSORTYPE: [M+H]+
125 FORMULA: C13H16N2O5S1
126 charge: 1
127 ionization_mode: positive
128 precursor_mz: 313.085268612
129 retention_time: 2.3
130 Num Peaks: 2
131 313.085268814091 100
132 314.088623654091 14.0604467805519
133
134 NAME: Resorcinol (M+H)
135 msLevel: MS1
136 PRECURSORTYPE: [M+H]+
137 FORMULA: C6H6O2
138 charge: 1
139 ionization_mode: positive
140 precursor_mz: 111.044055432
141 Num Peaks: 1
142 111.044055884091 100
143
144 NAME: Caffeic acid 3-O-sulfate (M+H)
145 msLevel: MS1
146 PRECURSORTYPE: [M+H]+
147 FORMULA: C9H8O7S1
148 charge: 1
149 ionization_mode: positive
150 precursor_mz: 261.006349596
151 Num Peaks: 1
152 261.006349778091 100
153
154 NAME: Omethoate (M+H)
155 msLevel: MS1
156 PRECURSORTYPE: [M+H]+
157 FORMULA: C5H12N1O4P1S1
158 charge: 1
159 ionization_mode: positive
160 precursor_mz: 214.029741494
161 retention_time: 1.3
162 Num Peaks: 1
163 214.029741546091 100
164
165 NAME: Malathion dicarboxylic Acid (M+H)
166 msLevel: MS1
167 PRECURSORTYPE: [M+H]+
168 FORMULA: C6H11O6P1S2
169 charge: 1
170 ionization_mode: positive
171 precursor_mz: 274.980742702
172 retention_time: 4.3
173 Num Peaks: 1
174 274.980742474091 100
175
176 NAME: 4-Nitrophenol (M+H)
177 msLevel: MS1
178 PRECURSORTYPE: [M+H]+
179 FORMULA: C6H5N1O3
180 charge: 1
181 ionization_mode: positive
182 precursor_mz: 140.03421902
183 Num Peaks: 1
184 140.034219482091 100
185
186 NAME: 2-(diethylamino)-6-methylpyrimidin-4-ol (M+H)
187 msLevel: MS1
188 PRECURSORTYPE: [M+H]+
189 FORMULA: C9H15N3O1
190 charge: 1
191 ionization_mode: positive
192 precursor_mz: 182.1287881
193 retention_time: 1.6
194 Num Peaks: 1
195 182.128788582091 100
196
197 NAME: O,O-Dimethyldithiophosphate (M+H)
198 msLevel: MS1
199 PRECURSORTYPE: [M+H]+
200 FORMULA: C2H7O2P1S2
201 charge: 1
202 ionization_mode: positive
203 precursor_mz: 158.969784094
204 retention_time: 4.3
205 Num Peaks: 1
206 158.969783866091 100
207
208 NAME: 1,3-Dichloro-2-propanol (M+H)
209 msLevel: MS1
210 PRECURSORTYPE: [M+H]+
211 FORMULA: C3H6O1Cl2
212 charge: 1
213 ionization_mode: positive
214 precursor_mz: 128.986846172
215 Num Peaks: 3
216 128.986846684091 100
217 130.983896574091 63.9915522703273
218 132.980946464091 10.2372969049151
219
220 NAME: Acetaminophen (M+H)
221 msLevel: MS1
222 PRECURSORTYPE: [M+H]+
223 FORMULA: C8H9N1O2
224 charge: 1
225 ionization_mode: positive
226 precursor_mz: 152.070604528
227 retention_time: 1.5
228 Num Peaks: 1
229 152.070604990091 100
230
231 NAME: Methylparaben (M+H)
232 msLevel: MS1
233 PRECURSORTYPE: [M+H]+
234 FORMULA: C8H8O3
235 charge: 1
236 ionization_mode: positive
237 precursor_mz: 153.054620116
238 retention_time: 6.8
239 Num Peaks: 1
240 153.054620568091 100
241
242 NAME: Butylparaben (M+H)
243 msLevel: MS1
244 PRECURSORTYPE: [M+H]+
245 FORMULA: C11H14O3
246 charge: 1
247 ionization_mode: positive
248 precursor_mz: 195.101570308
249 retention_time: 6.8
250 Num Peaks: 2
251 195.101570760091 100
252 196.104925600091 11.8973011220055
253
254 NAME: Bentazone (M+H)
255 msLevel: MS1
256 PRECURSORTYPE: [M+H]+
257 FORMULA: C10H12N2O3S1
258 charge: 1
259 ionization_mode: positive
260 precursor_mz: 241.064139244
261 Num Peaks: 2
262 241.064139446091 100
263 242.067494286091 10.8157282927322
264
265 NAME: 2,4-Dihydroxybenzophenone (M+H)
266 msLevel: MS1
267 PRECURSORTYPE: [M+H]+
268 FORMULA: C13H10O3
269 charge: 1
270 ionization_mode: positive
271 precursor_mz: 215.07027018
272 retention_time: 7.2
273 Num Peaks: 2
274 215.070270632091 100
275 216.073625472091 14.0604467805519
276
277 NAME: 2,6-Diethylaniline (M+H)
278 msLevel: MS1
279 PRECURSORTYPE: [M+H]+
280 FORMULA: C10H15N1
281 charge: 1
282 ionization_mode: positive
283 precursor_mz: 150.12772548
284 retention_time: 5.1
285 Num Peaks: 2
286 150.127725942091 100
287 151.131080782091 10.8157282927322
288
289 NAME: DEET (M+H)
290 msLevel: MS1
291 PRECURSORTYPE: [M+H]+
292 FORMULA: C12H17N1O1
293 charge: 1
294 ionization_mode: positive
295 precursor_mz: 192.138290164
296 retention_time: 5.8
297 Num Peaks: 2
298 192.138290626091 100
299 193.141645466091 12.9788739512787
300
301 NAME: 2,4-Dichlorophenol (M+H)
302 msLevel: MS1
303 PRECURSORTYPE: [M+H]+
304 FORMULA: C6H4O1Cl2
305 charge: 1
306 ionization_mode: positive
307 precursor_mz: 162.971196108
308 retention_time: 0.8
309 Num Peaks: 3
310 162.971196620091 100
311 164.968246510091 63.9915522703273
312 166.965296400091 10.2372969049151
313
314 NAME: 3-Phenoxybenzoic acid (M+H)
315 msLevel: MS1
316 PRECURSORTYPE: [M+H]+
317 FORMULA: C13H10O3
318 charge: 1
319 ionization_mode: positive
320 precursor_mz: 215.07027018
321 retention_time: 7.16
322 Num Peaks: 2
323 215.070270632091 100
324 216.073625472091 14.0604467805519
325
326 NAME: 3,5,6-Trichloro-2-pyridinol (M+H)
327 msLevel: MS1
328 PRECURSORTYPE: [M+H]+
329 FORMULA: C5H2N1O1Cl3
330 charge: 1
331 ionization_mode: positive
332 precursor_mz: 197.927472724
333 retention_time: 6.8
334 Num Peaks: 3
335 197.927473276091 100
336 199.924523166091 95.987328405491
337 201.921573056091 30.7118907147453
338
339 NAME: Perfluorohexanesulfonic acid (M+H)
340 msLevel: MS1
341 PRECURSORTYPE: [M+H]+
342 FORMULA: C6H1O3F13S1
343 charge: 1
344 ionization_mode: positive
345 precursor_mz: 400.951157752
346 Num Peaks: 1
347 400.951157674091 100
348
349 NAME: 2,4-Dibromophenol (M+H)
350 msLevel: MS1
351 PRECURSORTYPE: [M+H]+
352 FORMULA: C6H4O1Br2
353 charge: 1
354 ionization_mode: positive
355 precursor_mz: 250.870164948
356 Num Peaks: 3
357 250.870167000091 51.3993104846887
358 252.868120100091 100
359 254.866073200091 48.6387847701716
360
361 NAME: Bisphenol A (M+H)
362 msLevel: MS1
363 PRECURSORTYPE: [M+H]+
364 FORMULA: C15H16O2
365 charge: 1
366 ionization_mode: positive
367 precursor_mz: 229.122305752
368 retention_time: 7.1
369 Num Peaks: 2
370 229.122306204091 100
371 230.125661044091 16.2235924390984
372
373 NAME: Benzophenone (M+H)
374 msLevel: MS1
375 PRECURSORTYPE: [M+H]+
376 FORMULA: C13H10O1
377 charge: 1
378 ionization_mode: positive
379 precursor_mz: 183.08044094
380 retention_time: 7.2
381 Num Peaks: 2
382 183.080441392091 100
383 184.083796232091 14.0604467805519
384
385 NAME: Tris(1,3-dichloro-2-propyl) phosphate (M+H)
386 msLevel: MS1
387 PRECURSORTYPE: [M+H]+
388 FORMULA: C9H15O4Cl6P1
389 charge: 1
390 ionization_mode: positive
391 precursor_mz: 428.89118767
392 retention_time: 7.4
393 Num Peaks: 4
394 428.891188162091 52.0902090209021
395 430.888238052091 100
396 432.885287942091 79.9894403379092
397 434.882337832091 34.1243230163836
398
399 NAME: Ibuprofen (M+H)
400 msLevel: MS1
401 PRECURSORTYPE: [M+H]+
402 FORMULA: C13H18O2
403 charge: 1
404 ionization_mode: positive
405 precursor_mz: 207.137955816
406 Num Peaks: 2
407 207.137956268091 100
408 208.141311108091 14.0604467805519
409
410 NAME: Ipconazole (M+H)
411 msLevel: MS1
412 PRECURSORTYPE: [M+H]+
413 FORMULA: C18H24N3O1Cl1
414 charge: 1
415 ionization_mode: positive
416 precursor_mz: 334.168066068
417 retention_time: 7.6
418 Num Peaks: 3
419 334.168066580091 100
420 335.171421420091 19.468310926918
421 336.165116470091 31.9957761351637
422
423 NAME: Chlorfenvinphos (M+H)
424 msLevel: MS1
425 PRECURSORTYPE: [M+H]+
426 FORMULA: C12H14O4Cl3P1
427 charge: 1
428 ionization_mode: positive
429 precursor_mz: 358.976804598
430 retention_time: 7.4
431 Num Peaks: 5
432 358.976805000091 100
433 359.980159840091 12.9788739512787
434 360.973854890091 95.987328405491
435 361.977209730091 12.4580743629486
436 362.970904780091 30.7118907147453
437
438 NAME: Fipronil sulfone (M+H)
439 msLevel: MS1
440 PRECURSORTYPE: [M+H]+
441 FORMULA: C12H4N4O2Cl2F6S1
442 charge: 1
443 ionization_mode: positive
444 precursor_mz: 452.940897048
445 retention_time: 7.24
446 Num Peaks: 4
447 452.940897210091 100
448 453.944252050091 12.9788739512787
449 454.937947100091 63.9915522703273
450 456.934996990091 10.2372969049151
451
452 NAME: 2,3,4,5-Tetrachlorophenol (M+H)
453 msLevel: MS1
454 PRECURSORTYPE: [M+H]+
455 FORMULA: C6H2O1Cl4
456 charge: 1
457 ionization_mode: positive
458 precursor_mz: 230.893251404
459 Num Peaks: 4
460 230.893251976091 78.1353135313531
461 232.890301866091 100
462 234.887351756091 47.9936642027455
463 236.884401646091 10.2372969049151
464
465 NAME: Tris(2,3-dibromopropyl) phosphate (M+H)
466 msLevel: MS1
467 PRECURSORTYPE: [M+H]+
468 FORMULA: C9H15O4Br6P1
469 charge: 1
470 ionization_mode: positive
471 precursor_mz: 692.58809419
472 Num Peaks: 5
473 694.586052402091 31.7026694196172
474 696.584005502091 77.0989657270331
475 698.581958602091 100
476 700.579911702091 72.9581771552574
477 702.577864802091 28.388776607029
478
479 NAME: Mono-2-ethylhexyl phthalate (M+H)
480 msLevel: MS1
481 PRECURSORTYPE: [M+H]+
482 FORMULA: C16H22O4
483 charge: 1
484 ionization_mode: positive
485 precursor_mz: 279.159085184
486 retention_time: 8.04
487 Num Peaks: 2
488 279.159085636091 100
489 280.162440476091 17.3051652683716
490
491 NAME: Fipronil (M+H)
492 msLevel: MS1
493 PRECURSORTYPE: [M+H]+
494 FORMULA: C12H4N4O1Cl2F6S1
495 charge: 1
496 ionization_mode: positive
497 precursor_mz: 436.945982428
498 retention_time: 7.07
499 Num Peaks: 4
500 436.945982590091 100
501 437.949337430091 12.9788739512787
502 438.943032480091 63.9915522703273
503 440.940082370091 10.2372969049151
504
505 NAME: Perfluorooctanesulfonic acid (M+H)
506 msLevel: MS1
507 PRECURSORTYPE: [M+H]+
508 FORMULA: C8H1O3F17S1
509 charge: 1
510 ionization_mode: positive
511 precursor_mz: 500.944770632
512 Num Peaks: 1
513 500.944770474091 100
514
515 NAME: 2,3,4,5-Tetrabromophenol (M+H)
516 msLevel: MS1
517 PRECURSORTYPE: [M+H]+
518 FORMULA: C6H2O1Br4
519 charge: 1
520 ionization_mode: positive
521 precursor_mz: 406.691189084
522 Num Peaks: 5
523 406.691192736091 17.6125941220095
524 408.689145836091 68.5324139795849
525 410.687098936091 100
526 412.685052036091 64.8517130268955
527 414.683005136091 15.7715425594605
528
529 NAME: Perfluorooctanoic acid (M+H)
530 msLevel: MS1
531 PRECURSORTYPE: [M+H]+
532 FORMULA: C8H1O2F15
533 charge: 1
534 ionization_mode: positive
535 precursor_mz: 414.980978572
536 Num Peaks: 1
537 414.980978724091 100
538
539 NAME: Triclosan (M+H)
540 msLevel: MS1
541 PRECURSORTYPE: [M+H]+
542 FORMULA: C12H7O2Cl3
543 charge: 1
544 ionization_mode: positive
545 precursor_mz: 288.958438504
546 retention_time: 5.65
547 Num Peaks: 5
548 288.958439046091 100
549 289.961793886091 12.9788739512787
550 290.955488936091 95.987328405491
551 291.958843776091 12.4580743629486
552 292.952538826091 30.7118907147453
553
554 NAME: Perfluorononanoic acid (M+H)
555 msLevel: MS1
556 PRECURSORTYPE: [M+H]+
557 FORMULA: C9H1O2F17
558 charge: 1
559 ionization_mode: positive
560 precursor_mz: 464.977785012
561 Num Peaks: 1
562 464.977785124091 100
563
564 NAME: Paclitaxel (M+H)
565 msLevel: MS1
566 PRECURSORTYPE: [M+H]+
567 FORMULA: C47H51N1O14
568 charge: 1
569 ionization_mode: positive
570 precursor_mz: 854.338231312
571 retention_time: 8
572 Num Peaks: 3
573 854.338231774091 100
574 855.341586614091 50.8339229758415
575 856.344941454091 12.6455356760887
576
577 NAME: Acetaminophen glucuronide (M+H)
578 msLevel: MS1
579 PRECURSORTYPE: [M+H]+
580 FORMULA: C14H17N1O8
581 charge: 1
582 ionization_mode: positive
583 precursor_mz: 328.102692504
584 retention_time: 3
585 Num Peaks: 2
586 328.102692966091 100
587 329.106047806091 15.1420196098251
588
589 NAME: Lidocaine (M+H)
590 msLevel: MS1
591 PRECURSORTYPE: [M+H]+
592 FORMULA: C14H22N2O1
593 charge: 1
594 ionization_mode: positive
595 precursor_mz: 235.180489324
596 retention_time: 1.7
597 Num Peaks: 2
598 235.180489796091 100
599 236.183844636091 15.1420196098251
600
601 NAME: Bis(1,3-dichloro-2-propyl) phosphate (M+H)
602 msLevel: MS1
603 PRECURSORTYPE: [M+H]+
604 FORMULA: C6H11O4Cl4P1
605 charge: 1
606 ionization_mode: positive
607 precursor_mz: 318.922182182
608 retention_time: 6.3
609 Num Peaks: 4
610 318.922182614091 78.1353135313531
611 320.919232504091 100
612 322.916282394091 47.9936642027455
613 324.913332284091 10.2372969049151
614
615 NAME: Irinotecan Hydrochloride Trihydrate (M+H)
616 msLevel: MS1
617 PRECURSORTYPE: [M+H]+
618 FORMULA: C33H38N4O6
619 charge: 1
620 ionization_mode: positive
621 precursor_mz: 587.286410936
622 retention_time: 6.8
623 Num Peaks: 2
624 587.286411428091 100
625 588.289766268091 35.6919033660164
626
627 NAME: 5-Azacytidine (M+H)
628 msLevel: MS1
629 PRECURSORTYPE: [M+H]+
630 FORMULA: C8H12N4O5
631 charge: 1
632 ionization_mode: positive
633 precursor_mz: 245.088045484
634 Num Peaks: 1
635 245.088045976091 100
636
637 NAME: Dacarbazine (M+H)
638 msLevel: MS1
639 PRECURSORTYPE: [M+H]+
640 FORMULA: C6H10N6O1
641 charge: 1
642 ionization_mode: positive
643 precursor_mz: 183.09888494
644 retention_time: 1
645 Num Peaks: 1
646 183.098885452091 100
647
648 NAME: 1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propane (M+H)
649 msLevel: MS1
650 PRECURSORTYPE: [M+H]+
651 FORMULA: C4H3O1F7
652 charge: 1
653 ionization_mode: positive
654 precursor_mz: 201.014488256
655 Num Peaks: 1
656 201.014488568091 100
657
658 NAME: Tamoxifen Citrate (M+H)
659 msLevel: MS1
660 PRECURSORTYPE: [M+H]+
661 FORMULA: C26H29N1O1
662 charge: 1
663 ionization_mode: positive
664 precursor_mz: 372.232190548
665 retention_time: 7.1
666 Num Peaks: 2
667 372.232191010091 100
668 373.235545850091 28.1208935611038
669
670 NAME: Amoxicillin (M+H)
671 msLevel: MS1
672 PRECURSORTYPE: [M+H]+
673 FORMULA: C16H19N3O5S1
674 charge: 1
675 ionization_mode: positive
676 precursor_mz: 366.111817708
677 retention_time: 1.2
678 Num Peaks: 2
679 366.111817920091 100
680 367.115172760091 17.3051652683716
681
682 NAME: Bisphenol S Bis-b-d-Glucuronide (M+H)
683 msLevel: MS1
684 PRECURSORTYPE: [M+H]+
685 FORMULA: C24H26O16S1
686 charge: 1
687 ionization_mode: positive
688 precursor_mz: 603.101431752
689 Num Peaks: 2
690 603.101431934091 100
691 604.104786774091 25.9577479025574
692
693 NAME: Pentafluoroethanesulfonic acid (M+H)
694 msLevel: MS1
695 PRECURSORTYPE: [M+H]+
696 FORMULA: C2H1O3F5S1
697 charge: 1
698 ionization_mode: positive
699 precursor_mz: 200.963931992
700 Num Peaks: 1
701 200.963932074091 100
702
703 NAME: Crotetamide (M+H)
704 msLevel: MS1
705 PRECURSORTYPE: [M+H]+
706 FORMULA: C12H22N2O2
707 charge: 1
708 ionization_mode: positive
709 precursor_mz: 227.175403944
710 retention_time: 4.2
711 Num Peaks: 2
712 227.175404416091 100
713 228.178759256091 12.9788739512787
714
715 NAME: Deoxynivalenol (M+H)
716 msLevel: MS1
717 PRECURSORTYPE: [M+H]+
718 FORMULA: C15H20O6
719 charge: 1
720 ionization_mode: positive
721 precursor_mz: 297.13326436
722 retention_time: 2.2
723 Num Peaks: 2
724 297.133264812091 100
725 298.136619652091 16.2235924390984
726
727 NAME: Cotinine (M+H)
728 msLevel: MS1
729 PRECURSORTYPE: [M+H]+
730 FORMULA: C10H12N2O1
731 charge: 1
732 ionization_mode: positive
733 precursor_mz: 177.102239004
734 retention_time: 1
735 Num Peaks: 2
736 177.102239476091 100
737 178.105594316091 10.8157282927322
738
739 NAME: Hydroxycotinine (M+H)
740 msLevel: MS1
741 PRECURSORTYPE: [M+H]+
742 FORMULA: C10H12N2O2
743 charge: 1
744 ionization_mode: positive
745 precursor_mz: 193.097153624
746 retention_time: 0.9
747 Num Peaks: 2
748 193.097154096091 100
749 194.100508936091 10.8157282927322
750
751 NAME: Bisphenol A b-D-Glucuronide (M+H)
752 msLevel: MS1
753 PRECURSORTYPE: [M+H]+
754 FORMULA: C21H24O8
755 charge: 1
756 ionization_mode: positive
757 precursor_mz: 405.154393728
758 Num Peaks: 2
759 405.154394180091 100
760 406.157749020091 22.7130294147377
761
762 NAME: Fumonisin b1 (M+H)
763 msLevel: MS1
764 PRECURSORTYPE: [M+H]+
765 FORMULA: C34H59N1O15
766 charge: 1
767 ionization_mode: positive
768 precursor_mz: 722.395746188
769 retention_time: 6
770 Num Peaks: 2
771 722.395746650091 100
772 723.399101490091 36.7734761952896
773
774 NAME: Vincristine (M+H)
775 msLevel: MS1
776 PRECURSORTYPE: [M+H]+
777 FORMULA: C46H56N4O10
778 charge: 1
779 ionization_mode: positive
780 precursor_mz: 825.406919992
781 retention_time: 5.6
782 Num Peaks: 3
783 825.406920484091 100
784 826.410275324091 49.7523501465683
785 827.413630164091 12.1074277749786
786
787 NAME: alpha-Hexabromocyclododecane (M+H)
788 msLevel: MS1
789 PRECURSORTYPE: [M+H]+
790 FORMULA: C12H18Br6
791 charge: 1
792 ionization_mode: positive
793 precursor_mz: 636.658149176
794 Num Peaks: 7
795 638.656107528091 31.7026694196172
796 640.654060628091 77.0989657270331
797 641.657415468091 10.0065775794512
798 642.652013728091 100
799 643.655368568091 12.9788739512787
800 644.649966828091 72.9581771552574
801 646.647919928091 28.388776607029
802
803 NAME: Etoposide (M+H)
804 msLevel: MS1
805 PRECURSORTYPE: [M+H]+
806 FORMULA: C29H32O13
807 charge: 1
808 ionization_mode: positive
809 precursor_mz: 589.191567084
810 retention_time: 7.3
811 Num Peaks: 2
812 589.191567536091 100
813 590.194922376091 31.3656120489235
814
815 NAME: Methotrexate (M+H)
816 msLevel: MS1
817 PRECURSORTYPE: [M+H]+
818 FORMULA: C20H22N8O5
819 charge: 1
820 ionization_mode: positive
821 precursor_mz: 455.178591804
822 retention_time: 3.3
823 Num Peaks: 2
824 455.178592336091 100
825 456.181947176091 21.6314565854645
826
827 NAME: Aminopterin (M+H)
828 msLevel: MS1
829 PRECURSORTYPE: [M+H]+
830 FORMULA: C19H20N8O5
831 charge: 1
832 ionization_mode: positive
833 precursor_mz: 441.16294174
834 retention_time: 2.6
835 Num Peaks: 2
836 441.162942272091 100
837 442.166297112091 20.5498837561912
838
839 NAME: Bisphenol A sulfate (M+H)
840 msLevel: MS1
841 PRECURSORTYPE: [M+H]+
842 FORMULA: C15H16O5S1
843 charge: 1
844 ionization_mode: positive
845 precursor_mz: 309.079120612
846 Num Peaks: 2
847 309.079120794091 100
848 310.082475634091 16.2235924390984
849
850 NAME: Ciprofloxacin (M+H)
851 msLevel: MS1
852 PRECURSORTYPE: [M+H]+
853 FORMULA: C17H18N3O3F1
854 charge: 1
855 ionization_mode: positive
856 precursor_mz: 332.140495656
857 retention_time: 4.3
858 Num Peaks: 2
859 332.140496118091 100
860 333.143850958091 18.3867380976448
861
862 NAME: Benzo[a]anthracene (M+H)
863 msLevel: MS1
864 PRECURSORTYPE: [M+H]+
865 FORMULA: C18H12
866 charge: 1
867 ionization_mode: positive
868 precursor_mz: 229.101176384
869 Num Peaks: 2
870 229.101176836091 100
871 230.104531676091 19.468310926918
872
873 NAME: Dibutyl decanedioate (M+H)
874 msLevel: MS1
875 PRECURSORTYPE: [M+H]+
876 FORMULA: C18H34O4
877 charge: 1
878 ionization_mode: positive
879 precursor_mz: 315.252985568
880 retention_time: 7.7
881 Num Peaks: 2
882 315.252986020091 100
883 316.256340860091 19.468310926918
884
885 NAME: Benzo[a]pyrene (M+H)
886 msLevel: MS1
887 PRECURSORTYPE: [M+H]+
888 FORMULA: C20H12
889 charge: 1
890 ionization_mode: positive
891 precursor_mz: 253.101176384
892 Num Peaks: 2
893 253.101176836091 100
894 254.104531676091 21.6314565854645
895
896 NAME: Indeno[1,2,3-cd]pyrene (M+H)
897 msLevel: MS1
898 PRECURSORTYPE: [M+H]+
899 FORMULA: C22H12
900 charge: 1
901 ionization_mode: positive
902 precursor_mz: 277.101176384
903 Num Peaks: 2
904 277.101176836091 100
905 278.104531676091 23.7946022440109
906
907 NAME: 2,2',4,4',5,5'-Hexachlorobiphenyl (M+H)
908 msLevel: MS1
909 PRECURSORTYPE: [M+H]+
910 FORMULA: C12H4Cl6
911 charge: 1
912 ionization_mode: positive
913 precursor_mz: 358.851692208
914 Num Peaks: 6
915 358.851692840091 52.0902090209021
916 360.848742730091 100
917 361.852097570091 12.9788739512787
918 362.845792620091 79.9894403379092
919 363.849147460091 10.3817286357905
920 364.842842510091 34.1243230163836
921
922 NAME: Bis(2-ethylhexyl) terephthalate (M+H)
923 msLevel: MS1
924 PRECURSORTYPE: [M+H]+
925 FORMULA: C24H38O4
926 charge: 1
927 ionization_mode: positive
928 precursor_mz: 391.284285696
929 retention_time: 8
930 Num Peaks: 2
931 391.284286148091 100
932 392.287640988091 25.9577479025574
933
934 NAME: Bis(2-ethylhexyl) phthalate (M+H)
935 msLevel: MS1
936 PRECURSORTYPE: [M+H]+
937 FORMULA: C24H38O4
938 charge: 1
939 ionization_mode: positive
940 precursor_mz: 391.284285696
941 retention_time: 8.04
942 Num Peaks: 2
943 391.284286148091 100
944 392.287640988091 25.9577479025574
945
946 NAME: Tris(2-ethylhexyl) trimellitate (M+H)
947 msLevel: MS1
948 PRECURSORTYPE: [M+H]+
949 FORMULA: C33H54O6
950 charge: 1
951 ionization_mode: positive
952 precursor_mz: 547.399315448
953 retention_time: 9.9
954 Num Peaks: 2
955 547.399315900091 100
956 548.402670740091 35.6919033660164
957
958 NAME: Bis(2-ethylhexyl) tetrabromophthalate (M+H)
959 msLevel: MS1
960 PRECURSORTYPE: [M+H]+
961 FORMULA: C24H34O4Br4
962 charge: 1
963 ionization_mode: positive
964 precursor_mz: 702.926333968
965 Num Peaks: 8
966 702.926337620091 17.6125941220095
967 704.924290720091 68.5324139795849
968 705.927645560091 17.7894712523576
969 706.922243820091 100
970 707.925598660091 25.9577479025574
971 708.920196920091 64.8517130268955
972 709.923551760091 16.8340441780115
973 710.918150020091 15.7715425594605
974
975 NAME: Abamectin (M+H)
976 msLevel: MS1
977 PRECURSORTYPE: [M+H]+
978 FORMULA: C48H72O14
979 charge: 1
980 ionization_mode: positive
981 precursor_mz: 873.499482984
982 Num Peaks: 3
983 873.499483436091 100
984 874.502838276091 51.9154958051147
985 875.506193116091 13.1953415750491
986
987 NAME: Acetamiprid (M+H)
988 msLevel: MS1
989 PRECURSORTYPE: [M+H]+
990 FORMULA: C10H11N4Cl1
991 charge: 1
992 ionization_mode: positive
993 precursor_mz: 223.074500032
994 retention_time: 4.13
995 Num Peaks: 3
996 223.074500554091 100
997 224.077855394091 10.8157282927322
998 225.071550444091 31.9957761351637
999
1000 NAME: Ametryn (M+H)
1001 msLevel: MS1
1002 PRECURSORTYPE: [M+H]+
1003 FORMULA: C9H17N5S1
1004 charge: 1
1005 ionization_mode: positive
1006 precursor_mz: 228.127742544
1007 retention_time: 5.66
1008 Num Peaks: 1
1009 228.127742776091 100
1010
1011 NAME: Amitraz (M+H)
1012 msLevel: MS1
1013 PRECURSORTYPE: [M+H]+
1014 FORMULA: C19H23N3
1015 charge: 1
1016 ionization_mode: positive
1017 precursor_mz: 294.196473736
1018 retention_time: 7.97
1019 Num Peaks: 2
1020 294.196474218091 100
1021 295.199829058091 20.5498837561912
1022
1023 NAME: Azoxystrobin (M+H)
1024 msLevel: MS1
1025 PRECURSORTYPE: [M+H]+
1026 FORMULA: C22H17N3O5
1027 charge: 1
1028 ionization_mode: positive
1029 precursor_mz: 404.124096644
1030 retention_time: 7.51
1031 Num Peaks: 2
1032 404.124097126091 100
1033 405.127451966091 23.7946022440109
1034
1035 NAME: Benalaxyl (M+H)
1036 msLevel: MS1
1037 PRECURSORTYPE: [M+H]+
1038 FORMULA: C20H23N1O3
1039 charge: 1
1040 ionization_mode: positive
1041 precursor_mz: 326.175069596
1042 retention_time: 7.6
1043 Num Peaks: 2
1044 326.175070058091 100
1045 327.178424898091 21.6314565854645
1046
1047 NAME: Benzoximate (M+H)
1048 msLevel: MS1
1049 PRECURSORTYPE: [M+H]+
1050 FORMULA: C18H18N1O5Cl1
1051 charge: 1
1052 ionization_mode: positive
1053 precursor_mz: 364.094626356
1054 retention_time: 7.68
1055 Num Peaks: 3
1056 364.094626848091 100
1057 365.097981688091 19.468310926918
1058 366.091676738091 31.9957761351637
1059
1060 NAME: Boscalid (M+H)
1061 msLevel: MS1
1062 PRECURSORTYPE: [M+H]+
1063 FORMULA: C18H12N2O1Cl2
1064 charge: 1
1065 ionization_mode: positive
1066 precursor_mz: 343.039944364
1067 retention_time: 7.4
1068 Num Peaks: 5
1069 343.039944896091 100
1070 344.043299736091 19.468310926918
1071 345.036994786091 63.9915522703273
1072 346.040349626091 12.4580743629486
1073 347.034044676091 10.2372969049151
1074
1075 NAME: Butafenacil (M+H)
1076 msLevel: MS1
1077 PRECURSORTYPE: [M+H]+
1078 FORMULA: C20H18N2O6Cl1F3
1079 charge: 1
1080 ionization_mode: positive
1081 precursor_mz: 475.087824636
1082 retention_time: 7.31
1083 Num Peaks: 3
1084 475.087825078091 100
1085 476.091179918091 21.6314565854645
1086 477.084874968091 31.9957761351637
1087
1088 NAME: Carbetamide (M+H)
1089 msLevel: MS1
1090 PRECURSORTYPE: [M+H]+
1091 FORMULA: C12H16N2O3
1092 charge: 1
1093 ionization_mode: positive
1094 precursor_mz: 237.123368372
1095 retention_time: 4.92
1096 Num Peaks: 2
1097 237.123368844091 100
1098 238.126723684091 12.9788739512787
1099
1100 NAME: Carfentrazone ethyl (M+H)
1101 msLevel: MS1
1102 PRECURSORTYPE: [M+H]+
1103 FORMULA: C15H14N3O3Cl2F3
1104 charge: 1
1105 ionization_mode: positive
1106 precursor_mz: 412.043707328
1107 retention_time: 7.43
1108 Num Peaks: 5
1109 412.043707810091 100
1110 413.047062650091 16.2235924390984
1111 414.040757700091 63.9915522703273
1112 415.044112540091 10.3817286357905
1113 416.037807590091 10.2372969049151
1114
1115 NAME: Chlorantraniliprole (M+H)
1116 msLevel: MS1
1117 PRECURSORTYPE: [M+H]+
1118 FORMULA: C18H14N5O2Br1Cl2
1119 charge: 1
1120 ionization_mode: positive
1121 precursor_mz: 481.978068148
1122 retention_time: 7.3
1123 Num Peaks: 9
1124 481.978069510091 100
1125 482.981424350091 19.468310926918
1126 483.975119400091 63.9915522703273
1127 483.976022610091 97.2775695403433
1128 484.978474240091 12.4580743629486
1129 484.979377450091 18.9382997002629
1130 485.972169290091 10.2372969049151
1131 485.973072500091 62.2494267597128
1132 486.976427340091 12.118911951805
1133
1134 NAME: Clofentezine (M+H)
1135 msLevel: MS1
1136 PRECURSORTYPE: [M+H]+
1137 FORMULA: C14H8N4Cl2
1138 charge: 1
1139 ionization_mode: positive
1140 precursor_mz: 303.019877616
1141 retention_time: 7.93
1142 Num Peaks: 4
1143 303.019878168091 100
1144 304.023233008091 15.1420196098251
1145 305.016928058091 63.9915522703273
1146 307.013977948091 10.2372969049151
1147
1148 NAME: Cymoxanil (M+H)
1149 msLevel: MS1
1150 PRECURSORTYPE: [M+H]+
1151 FORMULA: C7H10N4O3
1152 charge: 1
1153 ionization_mode: positive
1154 precursor_mz: 199.08256618
1155 retention_time: 3.61
1156 Num Peaks: 1
1157 199.082566672091 100
1158
1159 NAME: Cyprodinil (M+H)
1160 msLevel: MS1
1161 PRECURSORTYPE: [M+H]+
1162 FORMULA: C14H15N3
1163 charge: 1
1164 ionization_mode: positive
1165 precursor_mz: 226.13387348
1166 retention_time: 7.39
1167 Num Peaks: 2
1168 226.133873962091 100
1169 227.137228802091 15.1420196098251
1170
1171 NAME: Cyromazine (M+H)
1172 msLevel: MS1
1173 PRECURSORTYPE: [M+H]+
1174 FORMULA: C6H10N6
1175 charge: 1
1176 ionization_mode: positive
1177 precursor_mz: 167.10397032
1178 retention_time: 0.81
1179 Num Peaks: 1
1180 167.103970832091 100
1181
1182 NAME: Dimoxystrobin (M+H)
1183 msLevel: MS1
1184 PRECURSORTYPE: [M+H]+
1185 FORMULA: C19H22N2O3
1186 charge: 1
1187 ionization_mode: positive
1188 precursor_mz: 327.170318564
1189 retention_time: 7.58
1190 Num Peaks: 2
1191 327.170319036091 100
1192 328.173673876091 20.5498837561912
1193
1194 NAME: Dinotefuran (M+H)
1195 msLevel: MS1
1196 PRECURSORTYPE: [M+H]+
1197 FORMULA: C7H14N4O3
1198 charge: 1
1199 ionization_mode: positive
1200 precursor_mz: 203.113866308
1201 retention_time: 1.54
1202 Num Peaks: 1
1203 203.113866800091 100
1204
1205 NAME: Doramectin (M+H)
1206 msLevel: MS1
1207 PRECURSORTYPE: [M+H]+
1208 FORMULA: C50H74O14
1209 charge: 1
1210 ionization_mode: positive
1211 precursor_mz: 899.515133048
1212 Num Peaks: 3
1213 899.515133500091 100
1214 900.518488340091 54.0786414636612
1215 901.521843180091 14.3300473665205
1216
1217 NAME: Eprinomectin (M+H)
1218 msLevel: MS1
1219 PRECURSORTYPE: [M+H]+
1220 FORMULA: C49H73N1O14
1221 charge: 1
1222 ionization_mode: positive
1223 precursor_mz: 900.510382016
1224 Num Peaks: 3
1225 900.510382478091 100
1226 901.513737318091 52.997068634388
1227 902.517092158091 13.7568454718597
1228
1229 NAME: Famoxadon (M+H)
1230 msLevel: MS1
1231 PRECURSORTYPE: [M+H]+
1232 FORMULA: C22H18N2O4
1233 charge: 1
1234 ionization_mode: positive
1235 precursor_mz: 375.133933056
1236 Num Peaks: 2
1237 375.133933528091 100
1238 376.137288368091 23.7946022440109
1239
1240 NAME: Fenazaquin (M+H)
1241 msLevel: MS1
1242 PRECURSORTYPE: [M+H]+
1243 FORMULA: C20H22N2O1
1244 charge: 1
1245 ionization_mode: positive
1246 precursor_mz: 307.180489324
1247 retention_time: 9.68
1248 Num Peaks: 2
1249 307.180489796091 100
1250 308.183844636091 21.6314565854645
1251
1252 NAME: Fenhexamid (M+H)
1253 msLevel: MS1
1254 PRECURSORTYPE: [M+H]+
1255 FORMULA: C14H17N1O2Cl2
1256 charge: 1
1257 ionization_mode: positive
1258 precursor_mz: 302.070910144
1259 retention_time: 7.28
1260 Num Peaks: 4
1261 302.070910666091 100
1262 303.074265506091 15.1420196098251
1263 304.067960556091 63.9915522703273
1264 306.065010446091 10.2372969049151
1265
1266 NAME: Fenpyroximate (M+H)
1267 msLevel: MS1
1268 PRECURSORTYPE: [M+H]+
1269 FORMULA: C24H27N3O4
1270 charge: 1
1271 ionization_mode: positive
1272 precursor_mz: 422.207432344
1273 retention_time: 8.51
1274 Num Peaks: 2
1275 422.207432826091 100
1276 423.210787666091 25.9577479025574
1277
1278 NAME: Flonicamid (M+H)
1279 msLevel: MS1
1280 PRECURSORTYPE: [M+H]+
1281 FORMULA: C9H6N3O1F3
1282 charge: 1
1283 ionization_mode: positive
1284 precursor_mz: 230.053572472
1285 retention_time: 1.75
1286 Num Peaks: 1
1287 230.053572894091 100
1288
1289 NAME: Fluazinam (M+H)
1290 msLevel: MS1
1291 PRECURSORTYPE: [M+H]+
1292 FORMULA: C13H4N4O4Cl2F6
1293 charge: 1
1294 ionization_mode: positive
1295 precursor_mz: 464.958655288
1296 Num Peaks: 4
1297 464.958655720091 100
1298 465.962010560091 14.0604467805519
1299 466.955705610091 63.9915522703273
1300 468.952755500091 10.2372969049151
1301
1302 NAME: Fludioxonil (M+H)
1303 msLevel: MS1
1304 PRECURSORTYPE: [M+H]+
1305 FORMULA: C12H6N2O2F2
1306 charge: 1
1307 ionization_mode: positive
1308 precursor_mz: 249.047009872
1309 retention_time: 7.07
1310 Num Peaks: 2
1311 249.047010304091 100
1312 250.050365144091 12.9788739512787
1313
1314 NAME: Fluoxastrobin (M+H)
1315 msLevel: MS1
1316 PRECURSORTYPE: [M+H]+
1317 FORMULA: C21H16N4O5Cl1F1
1318 charge: 1
1319 ionization_mode: positive
1320 precursor_mz: 459.086601512
1321 retention_time: 7.62
1322 Num Peaks: 3
1323 459.086602014091 100
1324 460.089956854091 22.7130294147377
1325 461.083651904091 31.9957761351637
1326
1327 NAME: Flutolanil (M+H)
1328 msLevel: MS1
1329 PRECURSORTYPE: [M+H]+
1330 FORMULA: C17H16N1O2F3
1331 charge: 1
1332 ionization_mode: positive
1333 precursor_mz: 324.120589412
1334 retention_time: 7.01
1335 Num Peaks: 2
1336 324.120589814091 100
1337 325.123944654091 18.3867380976448
1338
1339 NAME: Furalaxyl (M+H)
1340 msLevel: MS1
1341 PRECURSORTYPE: [M+H]+
1342 FORMULA: C17H19N1O4
1343 charge: 1
1344 ionization_mode: positive
1345 precursor_mz: 302.138684088
1346 retention_time: 7.04
1347 Num Peaks: 2
1348 302.138684550091 100
1349 303.142039390091 18.3867380976448
1350
1351 NAME: Halofenozide (M+H)
1352 msLevel: MS1
1353 PRECURSORTYPE: [M+H]+
1354 FORMULA: C18H19N2O2Cl1
1355 charge: 1
1356 ionization_mode: positive
1357 precursor_mz: 331.120781528
1358 retention_time: 7.09
1359 Num Peaks: 3
1360 331.120782030091 100
1361 332.124136870091 19.468310926918
1362 333.117831920091 31.9957761351637
1363
1364 NAME: Imazalil (M+H)
1365 msLevel: MS1
1366 PRECURSORTYPE: [M+H]+
1367 FORMULA: C14H14N2O1Cl2
1368 charge: 1
1369 ionization_mode: positive
1370 precursor_mz: 297.055594428
1371 retention_time: 5.14
1372 Num Peaks: 4
1373 297.055594960091 100
1374 298.058949800091 15.1420196098251
1375 299.052644850091 63.9915522703273
1376 301.049694740091 10.2372969049151
1377
1378 NAME: Imidacloprid (M+H)
1379 msLevel: MS1
1380 PRECURSORTYPE: [M+H]+
1381 FORMULA: C9H10N5O2Cl1
1382 charge: 1
1383 ionization_mode: positive
1384 precursor_mz: 256.05957824
1385 retention_time: 3.88
1386 Num Peaks: 2
1387 256.059578772091 100
1388 258.056628662091 31.9957761351637
1389
1390 NAME: Ivermectin (M+H)
1391 msLevel: MS1
1392 PRECURSORTYPE: [M+H]+
1393 FORMULA: C48H74O14
1394 charge: 1
1395 ionization_mode: positive
1396 precursor_mz: 875.515133048
1397 Num Peaks: 3
1398 875.515133500091 100
1399 876.518488340091 51.9154958051147
1400 877.521843180091 13.1953415750491
1401
1402 NAME: Kresoxim methyl (M+H)
1403 msLevel: MS1
1404 PRECURSORTYPE: [M+H]+
1405 FORMULA: C18H19N1O4
1406 charge: 1
1407 ionization_mode: positive
1408 precursor_mz: 314.138684088
1409 retention_time: 7.6
1410 Num Peaks: 2
1411 314.138684550091 100
1412 315.142039390091 19.468310926918
1413
1414 NAME: Mandipropamid (M+H)
1415 msLevel: MS1
1416 PRECURSORTYPE: [M+H]+
1417 FORMULA: C23H22N1O4Cl1
1418 charge: 1
1419 ionization_mode: positive
1420 precursor_mz: 412.131011864
1421 retention_time: 7.54
1422 Num Peaks: 3
1423 412.131012356091 100
1424 413.134367196091 24.8761750732841
1425 414.128062246091 31.9957761351637
1426
1427 NAME: Mepanipyrim (M+H)
1428 msLevel: MS1
1429 PRECURSORTYPE: [M+H]+
1430 FORMULA: C14H13N3
1431 charge: 1
1432 ionization_mode: positive
1433 precursor_mz: 224.118223416
1434 retention_time: 7.5
1435 Num Peaks: 2
1436 224.118223898091 100
1437 225.121578738091 15.1420196098251
1438
1439 NAME: Mepronil (M+H)
1440 msLevel: MS1
1441 PRECURSORTYPE: [M+H]+
1442 FORMULA: C17H19N1O2
1443 charge: 1
1444 ionization_mode: positive
1445 precursor_mz: 270.148854848
1446 retention_time: 7.26
1447 Num Peaks: 2
1448 270.148855310091 100
1449 271.152210150091 18.3867380976448
1450
1451 NAME: Metaflumizone (M+H)
1452 msLevel: MS1
1453 PRECURSORTYPE: [M+H]+
1454 FORMULA: C24H16N4O2F6
1455 charge: 1
1456 ionization_mode: positive
1457 precursor_mz: 507.125021072
1458 retention_time: 7.64
1459 Num Peaks: 2
1460 507.125021444091 100
1461 508.128376284091 25.9577479025574
1462
1463 NAME: Metalaxyl (M+H)
1464 msLevel: MS1
1465 PRECURSORTYPE: [M+H]+
1466 FORMULA: C15H21N1O4
1467 charge: 1
1468 ionization_mode: positive
1469 precursor_mz: 280.154334152
1470 retention_time: 6.64
1471 Num Peaks: 2
1472 280.154334614091 100
1473 281.157689454091 16.2235924390984
1474
1475 NAME: Methoxyfenozide (M+H)
1476 msLevel: MS1
1477 PRECURSORTYPE: [M+H]+
1478 FORMULA: C22H28N2O3
1479 charge: 1
1480 ionization_mode: positive
1481 precursor_mz: 369.217268756
1482 retention_time: 7.21
1483 Num Peaks: 2
1484 369.217269228091 100
1485 370.220624068091 23.7946022440109
1486
1487 NAME: Moxidectin (M+H)
1488 msLevel: MS1
1489 PRECURSORTYPE: [M+H]+
1490 FORMULA: C37H53N1O8
1491 charge: 1
1492 ionization_mode: positive
1493 precursor_mz: 640.384393656
1494 retention_time: 8.67
1495 Num Peaks: 2
1496 640.384394118091 100
1497 641.387748958091 40.0181946831093
1498
1499 NAME: Myclobutanil (M+H)
1500 msLevel: MS1
1501 PRECURSORTYPE: [M+H]+
1502 FORMULA: C15H17N4Cl1
1503 charge: 1
1504 ionization_mode: positive
1505 precursor_mz: 289.121450224
1506 retention_time: 7.08
1507 Num Peaks: 3
1508 289.121450746091 100
1509 290.124805586091 16.2235924390984
1510 291.118500636091 31.9957761351637
1511
1512 NAME: Nitenpyram (M+H)
1513 msLevel: MS1
1514 PRECURSORTYPE: [M+H]+
1515 FORMULA: C11H15N4O2Cl1
1516 charge: 1
1517 ionization_mode: positive
1518 precursor_mz: 271.0956294
1519 retention_time: 1.69
1520 Num Peaks: 3
1521 271.095629922091 100
1522 272.098984762091 11.8973011220055
1523 273.092679812091 31.9957761351637
1524
1525 NAME: Oxadixyl (M+H)
1526 msLevel: MS1
1527 PRECURSORTYPE: [M+H]+
1528 FORMULA: C14H18N2O4
1529 charge: 1
1530 ionization_mode: positive
1531 precursor_mz: 279.133933056
1532 retention_time: 5.4
1533 Num Peaks: 2
1534 279.133933528091 100
1535 280.137288368091 15.1420196098251
1536
1537 NAME: Picoxystrobin (M+H)
1538 msLevel: MS1
1539 PRECURSORTYPE: [M+H]+
1540 FORMULA: C18H16N1O4F3
1541 charge: 1
1542 ionization_mode: positive
1543 precursor_mz: 368.110418652
1544 retention_time: 7.33
1545 Num Peaks: 2
1546 368.110419054091 100
1547 369.113773894091 19.468310926918
1548
1549 NAME: Piperonyl butoxide (M+H)
1550 msLevel: MS1
1551 PRECURSORTYPE: [M+H]+
1552 FORMULA: C19H30O5
1553 charge: 1
1554 ionization_mode: positive
1555 precursor_mz: 339.21660006
1556 Num Peaks: 2
1557 339.216600512091 100
1558 340.219955352091 20.5498837561912
1559
1560 NAME: Prochloraz (M+H)
1561 msLevel: MS1
1562 PRECURSORTYPE: [M+H]+
1563 FORMULA: C15H16N3O2Cl3
1564 charge: 1
1565 ionization_mode: positive
1566 precursor_mz: 376.038085792
1567 retention_time: 7.67
1568 Num Peaks: 5
1569 376.038086364091 100
1570 377.041441204091 16.2235924390984
1571 378.035136254091 95.987328405491
1572 379.038491094091 15.5725929536857
1573 380.032186144091 30.7118907147453
1574
1575 NAME: Prometon (M+H)
1576 msLevel: MS1
1577 PRECURSORTYPE: [M+H]+
1578 FORMULA: C10H19N5O1
1579 charge: 1
1580 ionization_mode: positive
1581 precursor_mz: 226.166236228
1582 retention_time: 4.22
1583 Num Peaks: 2
1584 226.166236730091 100
1585 227.169591570091 10.8157282927322
1586
1587 NAME: Pymetrozine (M+H)
1588 msLevel: MS1
1589 PRECURSORTYPE: [M+H]+
1590 FORMULA: C10H11N5O1
1591 charge: 1
1592 ionization_mode: positive
1593 precursor_mz: 218.103635972
1594 retention_time: 1.47
1595 Num Peaks: 2
1596 218.103636474091 100
1597 219.106991314091 10.8157282927322
1598
1599 NAME: Pyracarbolid (M+H)
1600 msLevel: MS1
1601 PRECURSORTYPE: [M+H]+
1602 FORMULA: C13H15N1O2
1603 charge: 1
1604 ionization_mode: positive
1605 precursor_mz: 218.11755472
1606 retention_time: 5.83
1607 Num Peaks: 2
1608 218.117555182091 100
1609 219.120910022091 14.0604467805519
1610
1611 NAME: Pyrimethanil (M+H)
1612 msLevel: MS1
1613 PRECURSORTYPE: [M+H]+
1614 FORMULA: C12H13N3
1615 charge: 1
1616 ionization_mode: positive
1617 precursor_mz: 200.118223416
1618 retention_time: 6.88
1619 Num Peaks: 2
1620 200.118223898091 100
1621 201.121578738091 12.9788739512787
1622
1623 NAME: Pyriproxyfen (M+H)
1624 msLevel: MS1
1625 PRECURSORTYPE: [M+H]+
1626 FORMULA: C20H19N1O3
1627 charge: 1
1628 ionization_mode: positive
1629 precursor_mz: 322.143769468
1630 retention_time: 8.01
1631 Num Peaks: 2
1632 322.143769930091 100
1633 323.147124770091 21.6314565854645
1634
1635 NAME: Quinoxyfen (M+H)
1636 msLevel: MS1
1637 PRECURSORTYPE: [M+H]+
1638 FORMULA: C15H8N1O1Cl2F1
1639 charge: 1
1640 ionization_mode: positive
1641 precursor_mz: 308.003973456
1642 retention_time: 8.34
1643 Num Peaks: 5
1644 308.003973958091 100
1645 309.007328798091 16.2235924390984
1646 310.001023848091 63.9915522703273
1647 311.004378688091 10.3817286357905
1648 311.998073738091 10.2372969049151
1649
1650 NAME: Rotenone (M+H)
1651 msLevel: MS1
1652 PRECURSORTYPE: [M+H]+
1653 FORMULA: C23H22O6
1654 charge: 1
1655 ionization_mode: positive
1656 precursor_mz: 395.148914424
1657 retention_time: 8.44
1658 Num Peaks: 2
1659 395.148914876091 100
1660 396.152269716091 24.8761750732841
1661
1662 NAME: Secbumeton (M+H)
1663 msLevel: MS1
1664 PRECURSORTYPE: [M+H]+
1665 FORMULA: C10H19N5O1
1666 charge: 1
1667 ionization_mode: positive
1668 precursor_mz: 226.166236228
1669 retention_time: 4.22
1670 Num Peaks: 2
1671 226.166236730091 100
1672 227.169591570091 10.8157282927322
1673
1674 NAME: Spiroxamine (M+H)
1675 msLevel: MS1
1676 PRECURSORTYPE: [M+H]+
1677 FORMULA: C18H35N1O2
1678 charge: 1
1679 ionization_mode: positive
1680 precursor_mz: 298.27405536
1681 retention_time: 5.76
1682 Num Peaks: 2
1683 298.274055822091 100
1684 299.277410662091 19.468310926918
1685
1686 NAME: Tebufenozide (M+H)
1687 msLevel: MS1
1688 PRECURSORTYPE: [M+H]+
1689 FORMULA: C22H28N2O2
1690 charge: 1
1691 ionization_mode: positive
1692 precursor_mz: 353.222354136
1693 retention_time: 7.29
1694 Num Peaks: 2
1695 353.222354608091 100
1696 354.225709448091 23.7946022440109
1697
1698 NAME: Tebufenpyrad (M+H)
1699 msLevel: MS1
1700 PRECURSORTYPE: [M+H]+
1701 FORMULA: C18H24N3O1Cl1
1702 charge: 1
1703 ionization_mode: positive
1704 precursor_mz: 334.168066068
1705 retention_time: 7.71
1706 Num Peaks: 3
1707 334.168066580091 100
1708 335.171421420091 19.468310926918
1709 336.165116470091 31.9957761351637
1710
1711 NAME: Terbumeton (M+H)
1712 msLevel: MS1
1713 PRECURSORTYPE: [M+H]+
1714 FORMULA: C10H19N5O1
1715 charge: 1
1716 ionization_mode: positive
1717 precursor_mz: 226.166236228
1718 retention_time: 4.22
1719 Num Peaks: 2
1720 226.166236730091 100
1721 227.169591570091 10.8157282927322
1722
1723 NAME: Triadimefon (M+H)
1724 msLevel: MS1
1725 PRECURSORTYPE: [M+H]+
1726 FORMULA: C14H16N3O2Cl1
1727 charge: 1
1728 ionization_mode: positive
1729 precursor_mz: 294.100380432
1730 retention_time: 7.19
1731 Num Peaks: 3
1732 294.100380944091 100
1733 295.103735784091 15.1420196098251
1734 296.097430834091 31.9957761351637
1735
1736 NAME: Trifloxystrobin (M+H)
1737 msLevel: MS1
1738 PRECURSORTYPE: [M+H]+
1739 FORMULA: C20H19N2O4F3
1740 charge: 1
1741 ionization_mode: positive
1742 precursor_mz: 409.136967748
1743 retention_time: 7.58
1744 Num Peaks: 2
1745 409.136968160091 100
1746 410.140323000091 21.6314565854645
1747
1748 NAME: Zoxamide (M+H)
1749 msLevel: MS1
1750 PRECURSORTYPE: [M+H]+
1751 FORMULA: C14H16N1O2Cl3
1752 charge: 1
1753 ionization_mode: positive
1754 precursor_mz: 336.031937792
1755 retention_time: 7.57
1756 Num Peaks: 5
1757 336.031938344091 100
1758 337.035293184091 15.1420196098251
1759 338.028988234091 95.987328405491
1760 339.032343074091 14.5344200901067
1761 340.026038124091 30.7118907147453
1762
1763 NAME: Acibenzolar-S-methyl (M+H)
1764 msLevel: MS1
1765 PRECURSORTYPE: [M+H]+
1766 FORMULA: C8H6N2O1S2
1767 charge: 1
1768 ionization_mode: positive
1769 precursor_mz: 210.999430812
1770 retention_time: 7.84
1771 Num Peaks: 1
1772 210.999430744091 100
1773
1774 NAME: Bupirimate (M+H)
1775 msLevel: MS1
1776 PRECURSORTYPE: [M+H]+
1777 FORMULA: C13H24N4O3S1
1778 charge: 1
1779 ionization_mode: positive
1780 precursor_mz: 317.164187628
1781 retention_time: 7.1
1782 Num Peaks: 2
1783 317.164187850091 100
1784 318.167542690091 14.0604467805519
1785
1786 NAME: Buprofezin (M+H)
1787 msLevel: MS1
1788 PRECURSORTYPE: [M+H]+
1789 FORMULA: C16H23N3O1S1
1790 charge: 1
1791 ionization_mode: positive
1792 precursor_mz: 306.163459356
1793 retention_time: 7.55
1794 Num Peaks: 2
1795 306.163459568091 100
1796 307.166814408091 17.3051652683716
1797
1798 NAME: Carboxin (M+H)
1799 msLevel: MS1
1800 PRECURSORTYPE: [M+H]+
1801 FORMULA: C12H13N1O2S1
1802 charge: 1
1803 ionization_mode: positive
1804 precursor_mz: 236.073975656
1805 retention_time: 6.69
1806 Num Peaks: 2
1807 236.073975848091 100
1808 237.077330688091 12.9788739512787
1809
1810 NAME: Clethodim (M+H)
1811 msLevel: MS1
1812 PRECURSORTYPE: [M+H]+
1813 FORMULA: C17H26N1O3Cl1S1
1814 charge: 1
1815 ionization_mode: positive
1816 precursor_mz: 360.139468372
1817 retention_time: 7.81
1818 Num Peaks: 3
1819 360.139468594091 100
1820 361.142823434091 18.3867380976448
1821 362.136518484091 31.9957761351637
1822
1823 NAME: Clothianidin (M+H)
1824 msLevel: MS1
1825 PRECURSORTYPE: [M+H]+
1826 FORMULA: C6H8N5O2Cl1S1
1827 charge: 1
1828 ionization_mode: positive
1829 precursor_mz: 250.015999176
1830 retention_time: 3.5
1831 Num Peaks: 2
1832 250.015999438091 100
1833 252.013049328091 31.9957761351637
1834
1835 NAME: Cyazofamid (M+H)
1836 msLevel: MS1
1837 PRECURSORTYPE: [M+H]+
1838 FORMULA: C13H13N4O2Cl1S1
1839 charge: 1
1840 ionization_mode: positive
1841 precursor_mz: 325.052050336
1842 retention_time: 7.4
1843 Num Peaks: 3
1844 325.052050588091 100
1845 326.055405428091 14.0604467805519
1846 327.049100478091 31.9957761351637
1847
1848 NAME: Ethiprole (M+H)
1849 msLevel: MS1
1850 PRECURSORTYPE: [M+H]+
1851 FORMULA: C13H9N4O1Cl2F3S1
1852 charge: 1
1853 ionization_mode: positive
1854 precursor_mz: 396.989897928
1855 retention_time: 6.87
1856 Num Peaks: 4
1857 396.989898150091 100
1858 397.993252990091 14.0604467805519
1859 398.986948040091 63.9915522703273
1860 400.983997930091 10.2372969049151
1861
1862 NAME: Ethofumesate (M+H)
1863 msLevel: MS1
1864 PRECURSORTYPE: [M+H]+
1865 FORMULA: C13H18O5S1
1866 charge: 1
1867 ionization_mode: positive
1868 precursor_mz: 287.094770676
1869 retention_time: 6.95
1870 Num Peaks: 2
1871 287.094770858091 100
1872 288.098125698091 14.0604467805519
1873
1874 NAME: Fenamidone (M+H)
1875 msLevel: MS1
1876 PRECURSORTYPE: [M+H]+
1877 FORMULA: C17H17N3O1S1
1878 charge: 1
1879 ionization_mode: positive
1880 precursor_mz: 312.116509164
1881 retention_time: 7.28
1882 Num Peaks: 2
1883 312.116509376091 100
1884 313.119864216091 18.3867380976448
1885
1886 NAME: Fipronil (M+H)
1887 msLevel: MS1
1888 PRECURSORTYPE: [M+H]+
1889 FORMULA: C12H4N4O1Cl2F6S1
1890 charge: 1
1891 ionization_mode: positive
1892 precursor_mz: 436.945982428
1893 retention_time: 7.08
1894 Num Peaks: 4
1895 436.945982590091 100
1896 437.949337430091 12.9788739512787
1897 438.943032480091 63.9915522703273
1898 440.940082370091 10.2372969049151
1899
1900 NAME: Flubendiamide (M+H)
1901 msLevel: MS1
1902 PRECURSORTYPE: [M+H]+
1903 FORMULA: C23H22N2O4F7I1S1
1904 charge: 1
1905 ionization_mode: positive
1906 precursor_mz: 683.030599724
1907 retention_time: 7.31
1908 Num Peaks: 2
1909 683.030599786091 100
1910 684.033954626091 24.8761750732841
1911
1912 NAME: Flufenacet (M+H)
1913 msLevel: MS1
1914 PRECURSORTYPE: [M+H]+
1915 FORMULA: C14H13N3O2F4S1
1916 charge: 1
1917 ionization_mode: positive
1918 precursor_mz: 364.073736536
1919 retention_time: 7.14
1920 Num Peaks: 2
1921 364.073736668091 100
1922 365.077091508091 15.1420196098251
1923
1924 NAME: Hexythiazox (M+H)
1925 msLevel: MS1
1926 PRECURSORTYPE: [M+H]+
1927 FORMULA: C17H21N2O2Cl1S1
1928 charge: 1
1929 ionization_mode: positive
1930 precursor_mz: 353.108502592
1931 retention_time: 8.01
1932 Num Peaks: 3
1933 353.108502824091 100
1934 354.111857664091 18.3867380976448
1935 355.105552714091 31.9957761351637
1936
1937 NAME: Mefenacet (M+H)
1938 msLevel: MS1
1939 PRECURSORTYPE: [M+H]+
1940 FORMULA: C16H14N2O2S1
1941 charge: 1
1942 ionization_mode: positive
1943 precursor_mz: 299.084874688
1944 retention_time: 7.73
1945 Num Peaks: 2
1946 299.084874890091 100
1947 300.088229730091 17.3051652683716
1948
1949 NAME: Mesotrione (M+H)
1950 msLevel: MS1
1951 PRECURSORTYPE: [M+H]+
1952 FORMULA: C14H13N1O7S1
1953 charge: 1
1954 ionization_mode: positive
1955 precursor_mz: 340.048548756
1956 Num Peaks: 2
1957 340.048548948091 100
1958 341.051903788091 15.1420196098251
1959
1960 NAME: Methoprotryne (M+H)
1961 msLevel: MS1
1962 PRECURSORTYPE: [M+H]+
1963 FORMULA: C11H21N5O1S1
1964 charge: 1
1965 ionization_mode: positive
1966 precursor_mz: 272.153957292
1967 retention_time: 6.34
1968 Num Peaks: 2
1969 272.153957524091 100
1970 273.157312364091 11.8973011220055
1971
1972 NAME: Metribuzin (M+H)
1973 msLevel: MS1
1974 PRECURSORTYPE: [M+H]+
1975 FORMULA: C8H14N4O1S1
1976 charge: 1
1977 ionization_mode: positive
1978 precursor_mz: 215.096108068
1979 retention_time: 5.56
1980 Num Peaks: 1
1981 215.096108290091 100
1982
1983 NAME: Prometryne (M+H)
1984 msLevel: MS1
1985 PRECURSORTYPE: [M+H]+
1986 FORMULA: C10H19N5S1
1987 charge: 1
1988 ionization_mode: positive
1989 precursor_mz: 242.143392608
1990 retention_time: 6.31
1991 Num Peaks: 2
1992 242.143392840091 100
1993 243.146747680091 10.8157282927322
1994
1995 NAME: Propargite (M+H)
1996 msLevel: MS1
1997 PRECURSORTYPE: [M+H]+
1998 FORMULA: C19H26O4S1
1999 charge: 1
2000 ionization_mode: positive
2001 precursor_mz: 351.162456312
2002 retention_time: 7.69
2003 Num Peaks: 2
2004 351.162456494091 100
2005 352.165811334091 20.5498837561912
2006
2007 NAME: Prothioconazole (M+H)
2008 msLevel: MS1
2009 PRECURSORTYPE: [M+H]+
2010 FORMULA: C14H15N3O1Cl2S1
2011 charge: 1
2012 ionization_mode: positive
2013 precursor_mz: 344.03856446
2014 Num Peaks: 4
2015 344.038564732091 100
2016 345.041919572091 15.1420196098251
2017 346.035614622091 63.9915522703273
2018 348.032664512091 10.2372969049151
2019
2020 NAME: Pyridaben (M+H)
2021 msLevel: MS1
2022 PRECURSORTYPE: [M+H]+
2023 FORMULA: C19H25N2O1Cl1S1
2024 charge: 1
2025 ionization_mode: positive
2026 precursor_mz: 365.1448881
2027 retention_time: 8.08
2028 Num Peaks: 3
2029 365.144888332091 100
2030 366.148243172091 20.5498837561912
2031 367.141938222091 31.9957761351637
2032
2033 NAME: Simetryn (M+H)
2034 msLevel: MS1
2035 PRECURSORTYPE: [M+H]+
2036 FORMULA: C8H15N5S1
2037 charge: 1
2038 ionization_mode: positive
2039 precursor_mz: 214.11209248
2040 retention_time: 4.97
2041 Num Peaks: 1
2042 214.112092712091 100
2043
2044 NAME: Sulfentrazone (M+H)
2045 msLevel: MS1
2046 PRECURSORTYPE: [M+H]+
2047 FORMULA: C11H10N4O3Cl2F2S1
2048 charge: 1
2049 ionization_mode: positive
2050 precursor_mz: 386.98914898
2051 retention_time: 5.92
2052 Num Peaks: 4
2053 386.989149222091 100
2054 387.992504062091 11.8973011220055
2055 388.986199112091 63.9915522703273
2056 390.983249002091 10.2372969049151
2057
2058 NAME: Terbutryn (M+H)
2059 msLevel: MS1
2060 PRECURSORTYPE: [M+H]+
2061 FORMULA: C10H19N5S1
2062 charge: 1
2063 ionization_mode: positive
2064 precursor_mz: 242.143392608
2065 retention_time: 6.31
2066 Num Peaks: 2
2067 242.143392840091 100
2068 243.146747680091 10.8157282927322
2069
2070 NAME: Thiabendazole (M+H)
2071 msLevel: MS1
2072 PRECURSORTYPE: [M+H]+
2073 FORMULA: C10H7N3S1
2074 charge: 1
2075 ionization_mode: positive
2076 precursor_mz: 202.043344224
2077 retention_time: 3.3
2078 Num Peaks: 2
2079 202.043344436091 100
2080 203.046699276091 10.8157282927322
2081
2082 NAME: Thiacloprid (M+H)
2083 msLevel: MS1
2084 PRECURSORTYPE: [M+H]+
2085 FORMULA: C10H9N4Cl1S1
2086 charge: 1
2087 ionization_mode: positive
2088 precursor_mz: 253.030920968
2089 retention_time: 5.32
2090 Num Peaks: 3
2091 253.030921220091 100
2092 254.034276060091 10.8157282927322
2093 255.027971110091 31.9957761351637
2094
2095 NAME: Thiamethoxam (M+H)
2096 msLevel: MS1
2097 PRECURSORTYPE: [M+H]+
2098 FORMULA: C8H10N5O3Cl1S1
2099 charge: 1
2100 ionization_mode: positive
2101 precursor_mz: 292.02656386
2102 retention_time: 2.88
2103 Num Peaks: 2
2104 292.026564122091 100
2105 294.023614012091 31.9957761351637
2106
2107 NAME: Thiofanox (M+H)
2108 msLevel: MS1
2109 PRECURSORTYPE: [M+H]+
2110 FORMULA: C9H18N2O2S1
2111 charge: 1
2112 ionization_mode: positive
2113 precursor_mz: 219.116174816
2114 Num Peaks: 1
2115 219.116175018091 100
2116
2117 NAME: Tricyclazole (M+H)
2118 msLevel: MS1
2119 PRECURSORTYPE: [M+H]+
2120 FORMULA: C9H7N3S1
2121 charge: 1
2122 ionization_mode: positive
2123 precursor_mz: 190.043344224
2124 Num Peaks: 1
2125 190.043344436091 100
2126