Mercurial > repos > recetox > isolib

comparison test-data/test2.msp @ 5:964b4559eb1b draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
author recetox
date Thu, 15 May 2025 16:42:56 +0000
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4:2b1118bce0b1 5:964b4559eb1b
1 NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H)
2 msLevel: MS1
3 PRECURSORTYPE: [M-H]-
4 FORMULA: C8H6Cl2O3
5 charge: -1
6 ionization_mode: negative
7 precursor_mz: 218.962123412
8 retention_time: 484.2
9 Num Peaks: 18
10 218.962123019909 0.522497733874767
11 219.965477859909 0.0452095481852623
12 219.966339899909 0.000597098365645753
13 219.968399765909 0.000300470751114369
14 220.959172909909 0.334354410483747
15 220.966368799909 0.00322118855150998
16 220.968832699909 0.00171140966293144
17 221.962527749909 0.028930291658151
18 221.963389789909 0.000382092512757472
19 221.965449655909 0.000192275897756397
20 221.969723639909 0.000278716001222334
21 222.956222799909 0.053489644338213
22 222.963418689909 0.00206128855566531
23 222.965882589909 0.00109515760901421
24 223.959577639909 0.00462823567709596
25 223.966773529909 0.000178354695607956
26 224.960468579909 0.000329762635885211
27 224.962932479909 0.000175202088453698
28
29 NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H)
30 msLevel: MS1
31 PRECURSORTYPE: [M-H]-
32 FORMULA: C9H15N3O1
33 charge: -1
34 ionization_mode: negative
35 precursor_mz: 180.1142361
36 retention_time: 451.8
37 Num Peaks: 10
38 180.114235677909 0.894221400895406
39 181.111270637909 0.00980057177905359
40 181.117590517909 0.0870449013506799
41 181.118452557909 0.000340631867778957
42 181.120512423909 0.00143986203957616
43 182.114625477909 0.000954002893280967
44 182.118481457909 0.00183761928670227
45 182.120945357909 0.00376581600910654
46 182.123867263909 0.000140158409391675
47 183.121836297909 0.000178876718194106
48
49 NAME: 3,5,6-Trichloro-2-pyridinol (M-H)
50 msLevel: MS1
51 PRECURSORTYPE: [M-H]-
52 FORMULA: C5H2Cl3N1O1
53 charge: -1
54 ionization_mode: negative
55 precursor_mz: 195.912920724
56 retention_time: 499.2
57 Num Peaks: 19
58 195.912920371909 0.409514855421874
59 196.909955331909 0.00149607980422299
60 196.916275211909 0.0221460070404026
61 196.917137251909 0.000155994712210985
62 197.909970261909 0.393082369143066
63 197.917166151909 0.000841550421138207
64 197.919630051909 0.000479050389835858
65 198.907005221909 0.00143604703488775
66 198.913325101909 0.0212573605065744
67 198.914187141909 0.000149735156705158
68 199.907020151909 0.125769754857813
69 199.914216041909 0.000807781766435724
70 199.916679941909 0.00045982767091953
71 200.904055111909 0.00045947439447834
72 200.910374991909 0.00680145747992823
73 201.904070041909 0.0134136697366833
74 201.911265931909 0.000258456045649445
75 201.913729831909 0.00014712543219495
76 202.907424881909 0.00072539303640206
77
78 NAME: 3-phenoxybenzoic acid (M-H)
79 msLevel: MS1
80 PRECURSORTYPE: [M-H]-
81 FORMULA: C13H10O3
82 charge: -1
83 ionization_mode: negative
84 precursor_mz: 213.05571818
85 retention_time: 517.8
86 Num Peaks: 10
87 213.055717727909 0.862272901176545
88 214.059072567909 0.121239422373049
89 214.059934607909 0.000985385594335497
90 214.061994473909 0.000892555096553828
91 215.059963507909 0.0053158959694415
92 215.062427407909 0.0078677559045282
93 215.063289447909 0.000138549617074768
94 215.065349313909 0.000125497234338055
95 216.063318347909 0.000747438723692826
96 216.065782247909 0.000312016870502028
97
98 NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H)
99 msLevel: MS1
100 PRECURSORTYPE: [M-H]-
101 FORMULA: C13H9F1O3
102 charge: -1
103 ionization_mode: negative
104 precursor_mz: 231.046296368
105 retention_time: 532.2
106 Num Peaks: 10
107 231.046295895909 0.862372073965051
108 232.049650735909 0.121253366510198
109 232.050512775909 0.000985498926712069
110 232.052572641909 0.00079347355750696
111 233.050541675909 0.00531650736778879
112 233.053005575909 0.00786866080052026
113 233.053867615909 0.000138565552113261
114 233.055927481909 0.000111565927271018
115 234.053896515909 0.000747524689032064
116 234.056360415909 0.000312052756569034
117
118 NAME: 4-nitrophenol (M-H)
119 msLevel: MS1
120 PRECURSORTYPE: [M-H]-
121 FORMULA: C6H5N1O3
122 charge: -1
123 ionization_mode: negative
124 precursor_mz: 138.01966702
125 retention_time: 165
126 Num Peaks: 9
127 138.019666577909 0.926861177685563
128 139.016701537909 0.00338610009110708
129 139.023021417909 0.0601480719775732
130 139.023883457909 0.00105919558783999
131 139.025943323909 0.000426405178330867
132 140.020056377909 0.00021973883134446
133 140.023912357909 0.00571408146071575
134 140.026376257909 0.00162636300960283
135 141.027267197909 0.00037081171512984
136
137 NAME: 6-Chloronicotinic acid (M-H)
138 msLevel: MS1
139 PRECURSORTYPE: [M-H]-
140 FORMULA: C6H4Cl1N1O2
141 charge: -1
142 ionization_mode: negative
143 precursor_mz: 155.985780048
144 retention_time: 172.2
145 Num Peaks: 15
146 155.985779635909 0.70398146431364
147 156.982814595909 0.00257185407894903
148 156.989134475909 0.0456844334468166
149 156.989996515909 0.000536329192816912
150 156.992056381909 0.000242901538865175
151 157.982829525909 0.22524433335484
152 157.986169435909 0.000166898849558807
153 157.990025415909 0.00289335485598597
154 157.992489315909 0.00123527604842044
155 158.979864485909 0.000822884673623606
156 158.986184365909 0.0146170890542613
157 158.987046405909 0.000171602687881229
158 158.993380255909 0.00018776243986081
159 159.987075305909 0.000925751342517159
160 159.989539205909 0.000395236159103901
161
162 NAME: Acetochlor mercapturate (M-H)
163 msLevel: MS1
164 PRECURSORTYPE: [M-H]-
165 FORMULA: C19H28N2O5S1
166 charge: -1
167 ionization_mode: negative
168 precursor_mz: 395.164616996
169 retention_time: 607.2
170 Num Peaks: 23
171 395.164616293909 0.757026298222216
172 396.161651253909 0.00553128532965769
173 396.164004103909 0.00597715258097339
174 396.167971133909 0.155568024288463
175 396.168833173909 0.00144185367104284
176 396.170893039909 0.00235083700223524
177 397.160412433909 0.0338705312921825
178 397.165006093909 0.00113667270546791
179 397.167358943909 0.00122829790732022
180 397.168862073909 0.00777842112009956
181 397.171325973909 0.0151432333356707
182 397.172188013909 0.000296299253333681
183 397.174247879909 0.000483094271256872
184 398.157447393909 0.000247478288778242
185 398.163767273909 0.00696035480814789
186 398.166689179909 0.000105180095373195
187 398.168360933909 0.000110645488260952
188 398.170713783909 0.000119564427852963
189 398.172216913909 0.00159845649824749
190 398.174680813909 0.000928115550981669
191 399.164658213909 0.000348018631018245
192 399.167122113909 0.00067753175783346
193 399.175571753909 0.000155596240555173
194
195 NAME: Alachlor mercapturate (M-H)
196 msLevel: MS1
197 PRECURSORTYPE: [M-H]-
198 FORMULA: C19H28N2O5S1
199 charge: -1
200 ionization_mode: negative
201 precursor_mz: 395.164616996
202 retention_time: 607.2
203 Num Peaks: 23
204 395.164616293909 0.757026298222216
205 396.161651253909 0.00553128532965769
206 396.164004103909 0.00597715258097339
207 396.167971133909 0.155568024288463
208 396.168833173909 0.00144185367104284
209 396.170893039909 0.00235083700223524
210 397.160412433909 0.0338705312921825
211 397.165006093909 0.00113667270546791
212 397.167358943909 0.00122829790732022
213 397.168862073909 0.00777842112009956
214 397.171325973909 0.0151432333356707
215 397.172188013909 0.000296299253333681
216 397.174247879909 0.000483094271256872
217 398.157447393909 0.000247478288778242
218 398.163767273909 0.00696035480814789
219 398.166689179909 0.000105180095373195
220 398.168360933909 0.000110645488260952
221 398.170713783909 0.000119564427852963
222 398.172216913909 0.00159845649824749
223 398.174680813909 0.000928115550981669
224 399.164658213909 0.000348018631018245
225 399.167122113909 0.00067753175783346
226 399.175571753909 0.000155596240555173
227
228 NAME: Bentazone (M-H)
229 msLevel: MS1
230 PRECURSORTYPE: [M-H]-
231 FORMULA: C10H12N2O3S1
232 charge: -1
233 ionization_mode: negative
234 precursor_mz: 239.049587244
235 retention_time: 747.6
236 Num Peaks: 19
237 239.049586541909 0.839597762562577
238 240.046621501909 0.00613460166150343
239 240.048974351909 0.00662910118877705
240 240.052941381909 0.0908086127506274
241 240.053803421909 0.000959472968635121
242 240.055863287909 0.00106221332417394
243 241.045382681909 0.0375649067364033
244 241.049976341909 0.000663501847549648
245 241.052329191909 0.000716985572828409
246 241.053832321909 0.00517610417289999
247 241.056296221909 0.00441972576967827
248 241.057158261909 0.000103773989329787
249 241.059218127909 0.000114886107031852
250 242.042417641909 0.000274471597656486
251 242.048737521909 0.00406291824602765
252 242.057187161909 0.000559833363489638
253 242.059651061909 0.000127473474808605
254 243.049628461909 0.000231586932675281
255 243.052092361909 0.000197745389210787
256
257 NAME: Diethylthiophosphate (M-H)
258 msLevel: MS1
259 PRECURSORTYPE: [M-H]-
260 FORMULA: C4H11O3P1S1
261 charge: -1
262 ionization_mode: negative
263 precursor_mz: 169.009375842
264 retention_time: 177
265 Num Peaks: 12
266 169.009374979909 0.902236924603131
267 170.008762789909 0.00712367294928254
268 170.012729819909 0.0390333977287112
269 170.013591859909 0.00103105555905608
270 170.015651725909 0.00103769179785035
271 171.005171119909 0.0403674800459344
272 171.012117629909 0.000308190844262906
273 171.013620759909 0.00556227341069725
274 171.016084659909 0.000633261936263838
275 172.008525959909 0.00174641478415647
276 172.016975599909 0.000240640151599962
277 173.009416899909 0.000248864743609468
278
279 NAME: Fenhexamid (M-H)
280 msLevel: MS1
281 PRECURSORTYPE: [M-H]-
282 FORMULA: C14H17Cl2N1O2
283 charge: -1
284 ionization_mode: negative
285 precursor_mz: 300.056358144
286 retention_time: 689.4
287 Num Peaks: 26
288 300.056357761909 0.488625306023648
289 301.053392721909 0.00178509385556032
290 301.059712601909 0.0739877396566688
291 301.060574641909 0.000372259823950172
292 301.062634507909 0.000899173968089843
293 302.053407651909 0.31267891811017
294 302.056747561909 0.000270299261662727
295 302.060603541909 0.00200824378709961
296 302.063067441909 0.00520150337927961
297 302.065989347909 0.000136153098574607
298 303.050442611909 0.00114230926765528
299 303.056762491909 0.047345903096031
300 303.057624531909 0.000238214839824503
301 303.059684397909 0.000575395379791388
302 303.063958381909 0.000304088668055718
303 303.066422281909 0.000225032189056067
304 304.050457541909 0.0500220233301908
305 304.053797451909 0.000172968693313213
306 304.057653431909 0.00128510637273745
307 304.060117331909 0.00332852275379455
308 305.047492501909 0.000182745358025106
309 305.053812381909 0.0075743445818888
310 305.061008271909 0.000194591058967017
311 305.063472171909 0.000144001590884875
312 306.054703321909 0.000205589879059898
313 306.057167221909 0.000532493344456045
314
315 NAME: Fenvalerate free acid (M-H)
316 msLevel: MS1
317 PRECURSORTYPE: [M-H]-
318 FORMULA: C11H13Cl1O2
319 charge: -1
320 ionization_mode: negative
321 precursor_mz: 211.053131336
322 retention_time: 585
323 Num Peaks: 16
324 211.053130913909 0.668860370672033
325 212.056485753909 0.0795763323846136
326 212.057347793909 0.000509572142015843
327 212.059407659909 0.000923133471876671
328 213.050180803909 0.21400706685705
329 213.057376693909 0.00274900760824337
330 213.059840593909 0.00430337994802065
331 213.062762499909 0.000109827968907191
332 214.053535643909 0.0254610651663547
333 214.054397683909 0.000163041561806548
334 214.056457549909 0.000295363719090424
335 214.060731533909 0.000327057713019553
336 214.063195433909 0.000139632564774551
337 215.054426583909 0.000879566320272165
338 215.056890483909 0.00137689981441421
339 216.057781423909 0.000104644653690522
340
341 NAME: Fipronil (M-H)
342 msLevel: MS1
343 PRECURSORTYPE: [M-H]-
344 FORMULA: C12H4Cl2F6N4O1S1
345 charge: -1
346 ionization_mode: negative
347 precursor_mz: 434.931430428
348 retention_time: 750
349 Num Peaks: 37
350 434.931429685909 0.470925930271005
351 435.928464645909 0.00688173104575237
352 435.930817495909 0.00371822768400099
353 435.934784525909 0.0611208828937603
354 435.935646565909 0.000179387765773812
355 435.937706431909 0.000162488132078686
356 436.927225825909 0.0210699568760056
357 436.928479575909 0.301352812823896
358 436.931819485909 0.000893171198094213
359 436.934172335909 0.000482584084328037
360 436.935675465909 0.000967749789042935
361 436.938139365909 0.00363586774314949
362 437.924260785909 0.000307899325660044
363 437.925514535909 0.00440372651924598
364 437.927867385909 0.00237935161193727
365 437.930580665909 0.00273464314452554
366 437.931834415909 0.0391122017250462
367 437.932696455909 0.000114793015901722
368 437.934756321909 0.000103978677972211
369 437.939030305909 0.000125603025283648
370 437.941494205909 0.000131081858727382
371 438.924275715909 0.0134829924676446
372 438.925529465909 0.0482100856840762
373 438.928869375909 0.000571554114091967
374 438.931222225909 0.000308813046571056
375 438.932725355909 0.000619278112101393
376 438.933935505909 0.000162674364758241
377 438.935189255909 0.00232664820733748
378 439.921310675909 0.000197029557919733
379 439.922564425909 0.000704503239351389
380 439.924917275909 0.000380646007611929
381 439.927630555909 0.00174994059723599
382 439.928884305909 0.0062571262527397
383 440.921325605909 0.00215699404313427
384 440.930985395909 0.000104097851154693
385 440.932239145909 0.000372214575936249
386 441.924680445909 0.000279953537994986
387
388 NAME: Fipronil sulfone (M-H)
389 msLevel: MS1
390 PRECURSORTYPE: [M-H]-
391 FORMULA: C12H4Cl2F6N4O2S1
392 charge: -1
393 ionization_mode: negative
394 precursor_mz: 450.926345048
395 retention_time: 771
396 Num Peaks: 39
397 450.926344305909 0.469781580260447
398 451.923379265909 0.0068650084393112
399 451.925732115909 0.00370919239072887
400 451.929699145909 0.0609723591483285
401 451.930561185909 0.000357903707005964
402 451.932621051909 0.000162093285917735
403 452.922140445909 0.0210187568807969
404 452.923394195909 0.300620525488734
405 452.926734105909 0.000891000792082844
406 452.929086955909 0.00048141140500312
407 452.930590085909 0.00193079631411112
408 452.933053985909 0.00362703258453364
409 453.919175405909 0.00030715113029869
410 453.920429155909 0.00439302546380421
411 453.922782005909 0.00237356978752027
412 453.925495285909 0.00272799796168435
413 453.926749035909 0.0390171590748543
414 453.927611075909 0.000229028137746161
415 453.929670941909 0.000103726009784738
416 453.933944925909 0.000250595619864417
417 453.936408825909 0.000130763329810674
418 454.919190335909 0.0134502287959482
419 454.920444085909 0.0480929351758639
420 454.923783995909 0.000570165237594724
421 454.926136845909 0.000308062630867889
422 454.927639975909 0.00123554653257797
423 454.928850125909 0.000162279066051879
424 454.930103875909 0.00232099445219365
425 455.916225295909 0.000196550776093988
426 455.917479045909 0.000702791296479765
427 455.919831895909 0.000379721037813432
428 455.922545175909 0.0017456882415847
429 455.923798925909 0.00624192143594554
430 455.930994815909 0.000160360027072689
431 456.916240225909 0.00215175254760945
432 456.924689865909 0.000197661351304713
433 456.925900015909 0.000103844893376387
434 456.927153765909 0.000371310094516724
435 457.919595065909 0.000279273250897658
436
437 NAME: Hydroxy-tebuconazole (M-H)
438 msLevel: MS1
439 PRECURSORTYPE: [M-H]-
440 FORMULA: C16H22Cl1N3O2
441 charge: -1
442 ionization_mode: negative
443 precursor_mz: 322.132778624
444 retention_time: 696.6
445 Num Peaks: 21
446 322.132778231909 0.626289083545843
447 323.129813191909 0.00686406197792023
448 323.136133071909 0.108380360965378
449 323.136995111909 0.00047713915163331
450 323.139054977909 0.00151266209290389
451 324.129828121909 0.200386053130296
452 324.133168031909 0.00118783726940255
453 324.137024011909 0.00257404016012706
454 324.139487911909 0.00879159402352327
455 324.142409817909 0.000261768675129027
456 325.126863081909 0.00219620990423425
457 325.133182961909 0.0346771376689646
458 325.134045001909 0.000152664374809813
459 325.136104867909 0.000483987976927012
460 325.140378851909 0.000445441903784245
461 325.142842751909 0.000443741630352703
462 326.130217921909 0.000380057753568081
463 326.134073901909 0.000823584127263464
464 326.136537801909 0.00281293874247893
465 327.137428741909 0.000142522594347018
466 327.139892641909 0.000141978578666176
467
468 NAME: Fluopyram (M-H)
469 msLevel: MS1
470 PRECURSORTYPE: [M-H]-
471 FORMULA: C16H11Cl1F6N2O1
472 charge: -1
473 ionization_mode: negative
474 precursor_mz: 395.039133972
475 retention_time: 725.4
476 Num Peaks: 19
477 395.039133449909 0.630905904516993
478 396.036168409909 0.00460977456429775
479 396.042488289909 0.10917930946458
480 396.043350329909 0.000240328241342921
481 396.045410195909 0.000725625237096808
482 397.036183339909 0.201863240832787
483 397.039523249909 0.000797729106851082
484 397.043379229909 0.00129650761777102
485 397.045843129909 0.00885640309767772
486 397.048765035909 0.000125570646508616
487 398.033218299909 0.00147493314992843
488 398.039538179909 0.0349327674422047
489 398.042460085909 0.000232169426441745
490 398.046734069909 0.000224362785972302
491 398.049197969909 0.00044701276459184
492 399.036573139909 0.000255239619193113
493 399.040429119909 0.000414827674957359
494 399.042893019909 0.00283367490876066
495 400.046247859909 0.000143025203454411
496
497 NAME: Mecoprop (M-H)
498 msLevel: MS1
499 PRECURSORTYPE: [M-H]-
500 FORMULA: C10H11Cl1O3
501 charge: -1
502 ionization_mode: negative
503 precursor_mz: 213.032395892
504 retention_time: 544.8
505 Num Peaks: 15
506 213.032395469909 0.674606823518754
507 214.035750309909 0.0729636410760201
508 214.036612349909 0.000770925126869673
509 214.038672215909 0.000775887074060084
510 215.029445359909 0.215845689045599
511 215.036641249909 0.0041589381844285
512 215.039105149909 0.00355119712707001
513 216.032800199909 0.0233452832587477
514 216.033662239909 0.000246663477762947
515 216.035722105909 0.000248251091277936
516 216.039996089909 0.000449819453890477
517 216.042459989909 0.000102423421974188
518 217.033691139909 0.00133068455108958
519 217.036155039909 0.00113623308289569
520 218.037045979909 0.000143923225479213
521
522 NAME: p-Toluenesulfonamide (M-H)
523 msLevel: MS1
524 PRECURSORTYPE: [M-H]-
525 FORMULA: C7H9N1O2S1
526 charge: -1
527 ionization_mode: negative
528 precursor_mz: 170.028123528
529 retention_time: 362.4
530 Num Peaks: 15
531 170.028122815909 0.872725009190018
532 171.025157775909 0.00318832453475819
533 171.027510625909 0.00689065961567021
534 171.031477655909 0.0660740960157004
535 171.032339695909 0.000664886681620752
536 171.034399561909 0.000802999353380455
537 172.023918955909 0.0390470711554645
538 172.028512615909 0.000241388363138975
539 172.030865465909 0.000521692515125542
540 172.032368595909 0.00358688867716458
541 172.034832495909 0.00214391840908115
542 173.020953915909 0.000142650587143092
543 173.027273795909 0.00295625758571141
544 173.035723435909 0.000271563693439429
545 174.028164735909 0.000160482965343189
546
547 NAME: Triclosan (M-H)
548 msLevel: MS1
549 PRECURSORTYPE: [M-H]-
550 FORMULA: C12H7Cl3O2
551 charge: -1
552 ionization_mode: negative
553 precursor_mz: 286.943886504
554 retention_time: 811.8
555 Num Peaks: 22
556 286.943886141909 0.380052056320174
557 287.947240981909 0.049326477339038
558 287.948103021909 0.000289543152664306
559 287.950162887909 0.000262266079460058
560 288.940936031909 0.364801815411867
561 288.948131921909 0.00156200911305744
562 288.950595821909 0.00293425977095157
563 289.944290871909 0.0473471677942825
564 289.945152911909 0.0002779247368235
565 289.947212777909 0.000251742202987532
566 289.951486761909 0.000202731193891211
567 289.953950661909 0.000105787188076356
568 290.937985921909 0.116721172196194
569 290.945181811909 0.00149933081707414
570 290.947645711909 0.00281651756261349
571 291.941340761909 0.0151490938137989
572 291.948536651909 0.00019459625686073
573 291.951000551909 0.000101542295629787
574 292.935035811909 0.0124486149860777
575 292.942231701909 0.000479722531756563
576 292.944695601909 0.000901166654141381
577 293.938390651909 0.00161569004772301
578
579 NAME: Triclosan glucuronide (M-H)
580 msLevel: MS1
581 PRECURSORTYPE: [M-H]-
582 FORMULA: C18H15Cl3O8
583 charge: -1
584 ionization_mode: negative
585 precursor_mz: 462.97597448
586 retention_time: 665.4
587 Num Peaks: 33
588 462.975974117909 0.350809905638863
589 463.979328957909 0.0682967631922016
590 463.980190997909 0.00106905992876905
591 463.982250863909 0.00056486890800299
592 464.973024007909 0.336733056204569
593 464.980219897909 0.00576729698414884
594 464.982683797909 0.00627877348865939
595 464.983545837909 0.000208127910927848
596 464.985605703909 0.000109970435339509
597 465.976378847909 0.0655562383756191
598 465.977240887909 0.00102616206467906
599 465.979300753909 0.000542202573785341
600 465.983574737909 0.00112279530895286
601 465.986038637909 0.000362184043013069
602 466.970073897909 0.107740354836309
603 466.977269787909 0.00553587429629493
604 466.979733687909 0.0060268269283964
605 466.980595727909 0.000199776421365801
606 466.982655593909 0.000105557682918282
607 466.986929577909 0.000103222716414902
608 467.973428737909 0.0209752272732973
609 467.974290777909 0.000328328516998685
610 467.976350643909 0.000173481921707453
611 467.980624627909 0.00107774122052603
612 467.983088527909 0.00034765078679924
613 468.967123787909 0.0114907875802188
614 468.974319677909 0.00177124594696659
615 468.976783577909 0.00192833005206347
616 469.970478627909 0.00223706225406867
617 469.977674517909 0.00034483166823589
618 469.980138417909 0.00011123356747642
619 470.971369567909 0.000188907962664864
620 470.973833467909 0.000205661388868438
621
622 NAME: Triclosan sulfate (M-H)
623 msLevel: MS1
624 PRECURSORTYPE: [M-H]-
625 FORMULA: C12H7Cl3O5S1
626 charge: -1
627 ionization_mode: negative
628 precursor_mz: 366.900701364
629 retention_time: 695.4
630 Num Peaks: 40
631 366.900700731909 0.35838606486982
632 367.900088541909 0.00282966152913322
633 367.904055571909 0.0465144756184018
634 367.904917611909 0.000682592222352976
635 367.906977477909 0.000247314825965162
636 368.896496871909 0.0160347486650883
637 368.897750621909 0.34400520904611
638 368.903443381909 0.000367258203114026
639 368.904946511909 0.00368240541006211
640 368.907410411909 0.00276698361482154
641 369.897138431909 0.00271611650473295
642 369.899851711909 0.00208112981764615
643 369.901105461909 0.0446480024679274
644 369.901967501909 0.00065520203814029
645 369.904027367909 0.000237390894194648
646 369.908301351909 0.000477934756547028
647 370.893546761909 0.0153913268601534
648 370.894800511909 0.110067136579695
649 370.900493271909 0.000352521337519166
650 370.900742651909 0.000164756532190377
651 370.901996401909 0.00353464257417788
652 370.903206551909 0.000123799140572603
653 370.904460301909 0.00265595364928487
654 371.894188321909 0.000869042556424586
655 371.896901601909 0.0019976209126086
656 371.898155351909 0.0142854749184604
657 371.899017391909 0.000209636977356397
658 371.905351241909 0.000458756804330779
659 372.890596651909 0.00492457448640599
660 372.891850401909 0.011738944872808
661 372.897543161909 0.000112791937981317
662 372.897792541909 0.000158145393623076
663 372.899046291909 0.00113093632521214
664 372.900256441909 0.0001188314876246
665 372.901510191909 0.000849792983878898
666 373.893951491909 0.000639154315227463
667 373.895205241909 0.00152358285825185
668 373.902401131909 0.000146782800118507
669 374.887646541909 0.000525218609426615
670 374.896096181909 0.000120617284948708
671
672 NAME: acetamiprid-N-desmethyl (M-H)
673 msLevel: MS1
674 PRECURSORTYPE: [M-H]-
675 FORMULA: C9H9N4Cl1
676 charge: -1
677 ionization_mode: negative
678 precursor_mz: 207.044297968
679 retention_time: 402.6
680 Num Peaks: 12
681 207.044297585909 0.677107477201592
682 208.041332545909 0.00989470158181298
683 208.047652425909 0.0659106944855082
684 208.050574331909 0.000623010525235867
685 209.041347475909 0.216645792599876
686 209.044687385909 0.000963165634619013
687 209.051007265909 0.00285148865256217
688 210.038382435909 0.00316588656735938
689 210.044702315909 0.0210886382567149
690 210.047624221909 0.000199337052952975
691 211.041737275909 0.000308172320263528
692 211.048057155909 0.000912355925793386
693