Mercurial > repos > recetox > matchms_formatter

comparison test-data/convert/msp_out.msp @ 7:d7271ecb6a6a draft

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52
author recetox
date Tue, 02 May 2023 10:15:16 +0000
parents
children 715fe77be601
comparison
equal deleted inserted replaced
6:e1ee139b279a 7:d7271ecb6a6a
1 SCANNUMBER: 1161
2 PRECURSORTYPE: [M+H]+
3 IONMODE: Positive
4 SPECTRUMTYPE: Centroid
5 FORMULA: C4H10NO3PS
6 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
7 INCHI:
8 SMILES: COP(=O)(N=C(O)C)SC
9 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
10 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
11 INSTRUMENTTYPE: LC-ESI-Orbitrap
12 IONIZATION: ESI+
13 LICENSE: CC BY-NC
14 COMMENT:
15 COMPOUND_NAME: Acephate
16 RETENTION_TIME: 1.232997
17 PRECURSOR_MZ: 184.0194
18 COLLISION_ENERGY:
19 NUM PEAKS: 16
20 90.09368 1128.0
21 93.11512 1241.0
22 95.10279 1118.0
23 101.31465 1152.0
24 102.90688 1322.0
25 103.98039 1201.0
26 112.01607 12289.0
27 112.99994 38027.0
28 115.00399 1634.0
29 124.98121 922.0
30 128.97701 9208.0
31 132.57193 1350.0
32 135.84808 1428.0
33 142.99275 16419.0
34 147.94205 1750.0
35 173.5094 2353.0
36
37 SCANNUMBER: 2257
38 PRECURSORTYPE: [M+H]+
39 IONMODE: Positive
40 SPECTRUMTYPE: Centroid
41 FORMULA: C12H11NO2
42 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
43 INCHI:
44 SMILES: CN=C(Oc1cccc2c1cccc2)O
45 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
46 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
47 INSTRUMENTTYPE: LC-ESI-Orbitrap
48 IONIZATION: ESI+
49 LICENSE: CC BY-NC
50 COMMENT:
51 COMPOUND_NAME: Carbaryl
52 RETENTION_TIME: 5.259445
53 PRECURSOR_MZ: 202.0863
54 COLLISION_ENERGY:
55 NUM PEAKS: 1
56 145.06491 1326147.0
57
58 SCANNUMBER: 1516
59 PRECURSORTYPE: [M+H]+
60 IONMODE: Positive
61 SPECTRUMTYPE: Centroid
62 FORMULA: C8H16NO5P
63 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
64 INCHI:
65 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
66 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
67 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
68 INSTRUMENTTYPE: LC-ESI-Orbitrap
69 IONIZATION: ESI+
70 LICENSE: CC BY-NC
71 COMMENT:
72 COMPOUND_NAME: Dicrotophos
73 RETENTION_TIME: 2.025499
74 PRECURSOR_MZ: 238.0844
75 COLLISION_ENERGY:
76 NUM PEAKS: 5
77 112.074 102027.0
78 112.07591 9070987.0
79 127.01563 3230337.0
80 193.02605 7897744.0
81 238.08437 2973124.0
82
83 SCANNUMBER: 1865
84 PRECURSORTYPE: [M+H]+
85 IONMODE: Positive
86 SPECTRUMTYPE: Centroid
87 FORMULA: C5H12NO3PS2
88 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
89 INCHI:
90 SMILES: CN=C(CSP(=S)(OC)OC)O
91 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
92 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
93 INSTRUMENTTYPE: LC-ESI-Orbitrap
94 IONIZATION: ESI+
95 LICENSE: CC BY-NC
96 COMMENT:
97 COMPOUND_NAME: Dimethoate
98 RETENTION_TIME: 2.866696
99 PRECURSOR_MZ: 230.0072
100 COLLISION_ENERGY:
101 NUM PEAKS: 8
102 88.0219 548446.0
103 124.98233 183861.0
104 142.99275 722053.0
105 156.95422 80792.0
106 170.97 1426256.0
107 197.98123 240915.0
108 198.96501 5415933.0
109 230.00722 497851.0
110
111 SCANNUMBER: 3852
112 PRECURSORTYPE: [M+H]+
113 IONMODE: Positive
114 SPECTRUMTYPE: Centroid
115 FORMULA: C21H22NO4Cl
116 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
117 INCHI:
118 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
119 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
120 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
121 INSTRUMENTTYPE: LC-ESI-Orbitrap
122 IONIZATION: ESI+
123 LICENSE: CC BY-NC
124 COMMENT:
125 COMPOUND_NAME: Dimethomorph
126 RETENTION_TIME: 7.060486
127 PRECURSOR_MZ: 388.1316
128 COLLISION_ENERGY:
129 NUM PEAKS: 22
130 114.05532 468862.0
131 125.01571 886745.0
132 138.99484 4138370.0
133 155.0705 425164.0
134 165.05519 15513399.0
135 165.06543 350695.0
136 195.08057 386226.0
137 215.0262 490061.0
138 223.07544 702025.0
139 227.02576 230514.0
140 229.04225 216308.0
141 235.07555 241142.0
142 238.09914 1323577.0
143 242.04929 2449236.0
144 243.02142 891584.0
145 257.03726 578874.0
146 258.04443 3232295.0
147 266.0943 358273.0
148 270.04492 608851.0
149 273.06772 3866006.0
150 286.03912 483547.0
151 301.06311 4060551.0
152
153 SCANNUMBER: 1009
154 PRECURSORTYPE: [M+H]+
155 IONMODE: Positive
156 SPECTRUMTYPE: Centroid
157 FORMULA: C2H8NO2PS
158 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
159 INCHI:
160 SMILES: COP(=O)(SC)N
161 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
162 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
163 INSTRUMENTTYPE: LC-ESI-Orbitrap
164 IONIZATION: ESI+
165 LICENSE: CC BY-NC
166 COMMENT:
167 COMPOUND_NAME: Methamidophos
168 RETENTION_TIME: 1.153307
169 PRECURSOR_MZ: 142.0089
170 COLLISION_ENERGY:
171 NUM PEAKS: 4
172 98.00042 37721.0
173 109.98272 71172.0
174 112.01607 2867923.0
175 127.99321 75837.0
176
177 SCANNUMBER: 1924
178 PRECURSORTYPE: [M+H]+
179 IONMODE: Positive
180 SPECTRUMTYPE: Centroid
181 FORMULA: C7H13O6P
182 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
183 INCHI:
184 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
185 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
186 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
187 INSTRUMENTTYPE: LC-ESI-Orbitrap
188 IONIZATION: ESI+
189 LICENSE: CC BY-NC
190 COMMENT:
191 COMPOUND_NAME: Mevinphos
192 RETENTION_TIME: 2.876307
193 PRECURSOR_MZ: 225.0525
194 COLLISION_ENERGY:
195 NUM PEAKS: 4
196 99.04416 295529.0
197 127.01563 1960973.0
198 193.02605 1150190.0
199 225.05209 101872.0
200
201 SCANNUMBER: 1246
202 PRECURSORTYPE: [M+H]+
203 IONMODE: Positive
204 SPECTRUMTYPE: Centroid
205 FORMULA: C5H12NO4PS
206 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
207 INCHI:
208 SMILES: CN=C(CSP(=O)(OC)OC)O
209 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
210 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
211 INSTRUMENTTYPE: LC-ESI-Orbitrap
212 IONIZATION: ESI+
213 LICENSE: CC BY-NC
214 COMMENT:
215 COMPOUND_NAME: Omethoate
216 RETENTION_TIME: 1.33423
217 PRECURSOR_MZ: 214.0303
218 COLLISION_ENERGY:
219 NUM PEAKS: 5
220 104.01654 86844.0
221 124.98233 194375.0
222 127.01563 4696021.0
223 128.97701 47970.0
224 142.99275 4310988.0
225
226 SCANNUMBER: 5447
227 PRECURSORTYPE: [M+H]+
228 IONMODE: Positive
229 SPECTRUMTYPE: Centroid
230 FORMULA: C16H20O6P2S3
231 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
232 INCHI:
233 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
234 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
235 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
236 INSTRUMENTTYPE: LC-ESI-Orbitrap
237 IONIZATION: ESI+
238 LICENSE: CC BY-NC
239 COMMENT:
240 COMPOUND_NAME: Temephos
241 RETENTION_TIME: 7.736881
242 PRECURSOR_MZ: 466.9978
243 COLLISION_ENERGY:
244 NUM PEAKS: 44
245 124.98233 218400.0
246 125.00596 124192.0
247 127.01563 590561.0
248 139.02167 79978.0
249 139.05467 105470.0
250 140.95975 428071.0
251 142.99275 7482486.0
252 154.99849 619650.0
253 157.00861 365474.0
254 171.02641 502869.0
255 172.03448 151150.0
256 183.02695 176056.0
257 184.03453 206568.0
258 187.02121 240339.0
259 199.02151 245544.0
260 200.02902 385101.0
261 201.03729 198527.0
262 211.03268 88063.0
263 215.01689 538632.0
264 217.03214 259530.0
265 218.98798 87371.0
266 219.02972 94609.0
267 230.99336 108101.0
268 232.03233 244260.0
269 233.00958 88058.0
270 247.02538 224924.0
271 248.03291 127038.0
272 261.98486 132283.0
273 262.99268 185876.0
274 264.00052 186556.0
275 278.98856 208891.0
276 293.00336 81563.0
277 293.99384 84250.0
278 294.96494 87413.0
279 296.99844 481380.0
280 298.0065 151600.0
281 311.01453 119733.0
282 313.01282 181581.0
283 327.99893 299098.0
284 341.00787 2218540.0
285 342.01566 293721.0
286 356.03104 227870.0
287 357.03922 75786.0
288 387.9765 125383.0
289
290 SCANNUMBER: 1625
291 PRECURSORTYPE: [M+H]+
292 IONMODE: Positive
293 SPECTRUMTYPE: Centroid
294 FORMULA: C4H8O4Cl3P
295 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
296 INCHI:
297 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
298 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
299 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
300 INSTRUMENTTYPE: LC-ESI-Orbitrap
301 IONIZATION: ESI+
302 LICENSE: CC BY-NC
303 COMMENT:
304 COMPOUND_NAME: Trichlorfon
305 RETENTION_TIME: 2.242985
306 PRECURSOR_MZ: 256.9308
307 COLLISION_ENERGY:
308 NUM PEAKS: 4
309 93.01007 104589.0
310 97.00512 72293.0
311 112.99994 32292.0
312 127.01563 3150219.0
313
314 SCANNUMBER: 2002
315 PRECURSORTYPE: [M+H]+
316 IONMODE: Positive
317 SPECTRUMTYPE: Centroid
318 FORMULA: C8H18NO4PS2
319 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
320 INCHI:
321 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
322 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
323 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
324 INSTRUMENTTYPE: LC-ESI-Orbitrap
325 IONIZATION: ESI+
326 LICENSE: CC BY-NC
327 COMMENT:
328 COMPOUND_NAME: Vamidothion
329 RETENTION_TIME: 2.914602
330 PRECURSOR_MZ: 288.0491
331 COLLISION_ENERGY:
332 NUM PEAKS: 3
333 118.03215 464396.0
334 146.06366 10321336.0
335 288.04907 1456244.0
336
337 SCANNUMBER: 1209
338 PRECURSORTYPE: [M+H]+
339 IONMODE: Positive
340 SPECTRUMTYPE: Centroid
341 FORMULA: C7H14N2O4S
342 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
343 INCHI:
344 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
345 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
346 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
347 INSTRUMENTTYPE: LC-ESI-Orbitrap
348 IONIZATION: ESI+
349 LICENSE: CC BY-NC
350 COMMENT:
351 COMPOUND_NAME: Aldicarb sulfone
352 RETENTION_TIME: 1.483623
353 PRECURSOR_MZ: 223.075
354 COLLISION_ENERGY:
355 NUM PEAKS: 9
356 86.06018 763151.0
357 106.03234 330646.0
358 120.04782 16624.0
359 148.03964 11931.0
360 148.04301 1170924.0
361 166.05334 738329.0
362 208.9567 12192.0
363 223.06381 99297.0
364 223.07454 90546.0
365
366 SCANNUMBER: 4766
367 PRECURSORTYPE: [M+H]+
368 IONMODE: Positive
369 SPECTRUMTYPE: Centroid
370 FORMULA: C20H30N2O5S
371 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
372 INCHI:
373 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
374 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
375 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
376 INSTRUMENTTYPE: LC-ESI-Orbitrap
377 IONIZATION: ESI+
378 LICENSE: CC BY-NC
379 COMMENT:
380 COMPOUND_NAME: Benfuracarb
381 RETENTION_TIME: 7.163228
382 PRECURSOR_MZ: 411.1956
383 COLLISION_ENERGY:
384 NUM PEAKS: 22
385 90.03748 30498.0
386 102.00096 69259.0
387 109.02874 31641.0
388 111.08049 29319.0
389 112.07591 44046.0
390 115.05431 43630.0
391 116.07085 30236.0
392 125.00558 53990.0
393 133.0649 58728.0
394 137.05998 23811.0
395 143.04921 51685.0
396 144.05734 107852.0
397 149.04198 61180.0
398 153.0369 175741.0
399 158.11797 70456.0
400 161.06012 99721.0
401 162.0676 971826.0
402 167.01654 45521.0
403 167.05246 131346.0
404 171.0114 23364.0
405 177.03709 172641.0
406 195.04765 2265269.0
407
408 SCANNUMBER: 1209
409 PRECURSORTYPE: [M+H]+
410 IONMODE: Positive
411 SPECTRUMTYPE: Centroid
412 FORMULA: C7H14N2O4S
413 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
414 INCHI:
415 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
416 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
417 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
418 INSTRUMENTTYPE: LC-ESI-Orbitrap
419 IONIZATION: ESI+
420 LICENSE: CC BY-NC
421 COMMENT:
422 COMPOUND_NAME: Butoxycarboxim
423 RETENTION_TIME: 1.483623
424 PRECURSOR_MZ: 223.075
425 COLLISION_ENERGY:
426 NUM PEAKS: 9
427 86.06018 763151.0
428 106.03234 330646.0
429 120.04782 16624.0
430 148.03964 11931.0
431 148.04301 1170924.0
432 166.05334 738329.0
433 208.9567 12192.0
434 223.06381 99297.0
435 223.07454 90546.0
436
437 SCANNUMBER: 4928
438 PRECURSORTYPE: [M+H]+
439 IONMODE: Positive
440 SPECTRUMTYPE: Centroid
441 FORMULA: C18H26N2O5S
442 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
443 INCHI:
444 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
445 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
446 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
447 INSTRUMENTTYPE: LC-ESI-Orbitrap
448 IONIZATION: ESI+
449 LICENSE: CC BY-NC
450 COMMENT:
451 COMPOUND_NAME: Furathiocarb
452 RETENTION_TIME: 7.19165
453 PRECURSOR_MZ: 383.1642
454 COLLISION_ENERGY:
455 NUM PEAKS: 49
456 87.02665 170322.0
457 90.03748 426298.0
458 91.05442 232061.0
459 95.04954 175219.0
460 97.01102 504855.0
461 105.0702 848188.0
462 107.04936 404555.0
463 107.08593 329012.0
464 109.02874 370826.0
465 109.0651 289619.0
466 111.0808 200502.0
467 115.05464 651489.0
468 116.06246 367386.0
469 117.07032 300497.0
470 118.07793 135317.0
471 121.06524 216247.0
472 122.03665 593314.0
473 123.04434 862460.0
474 125.00596 4842440.0
475 131.04935 572523.0
476 133.0649 1461373.0
477 134.01871 277355.0
478 134.07285 254631.0
479 135.08093 991426.0
480 137.05998 186090.0
481 139.02167 356706.0
482 139.05775 475631.0
483 143.04967 427124.0
484 144.05734 1163702.0
485 145.0649 273080.0
486 146.07314 822073.0
487 147.04451 460929.0
488 147.08089 234097.0
489 149.00584 154496.0
490 149.04247 1446405.0
491 149.06004 3536863.0
492 153.00082 192002.0
493 153.0374 1282857.0
494 161.06012 1492726.0
495 162.0676 9461931.0
496 163.07562 216378.0
497 164.08348 6924294.0
498 165.09103 228313.0
499 167.01654 354658.0
500 167.05304 10929155.0
501 171.0114 128914.0
502 177.03709 3978125.0
503 180.02414 213051.0
504 195.04765 11849349.0
505
506 SCANNUMBER: 3333
507 PRECURSORTYPE: [M+H]+
508 IONMODE: Positive
509 SPECTRUMTYPE: Centroid
510 FORMULA: C10H11N3OS
511 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
512 INCHI:
513 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
514 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
515 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
516 INSTRUMENTTYPE: LC-ESI-Orbitrap
517 IONIZATION: ESI+
518 LICENSE: CC BY-NC
519 COMMENT:
520 COMPOUND_NAME: Methabenzthiazuron
521 RETENTION_TIME: 6.711947
522 PRECURSOR_MZ: 222.0702
523 COLLISION_ENERGY:
524 NUM PEAKS: 8
525 92.0498 456372.0
526 109.01102 367319.0
527 123.01394 375280.0
528 124.02193 2568680.0
529 132.06825 123566.0
530 150.02492 9399192.0
531 163.03316 152108.0
532 165.04836 9598566.0
533
534 SCANNUMBER: 1984
535 PRECURSORTYPE: [M+H]+
536 IONMODE: Positive
537 SPECTRUMTYPE: Centroid
538 FORMULA: C9H16N4OS
539 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
540 INCHI:
541 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
542 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
543 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
544 INSTRUMENTTYPE: LC-ESI-Orbitrap
545 IONIZATION: ESI+
546 LICENSE: CC BY-NC
547 COMMENT:
548 COMPOUND_NAME: Tebuthiuron
549 RETENTION_TIME: 4.241355
550 PRECURSOR_MZ: 229.1121
551 COLLISION_ENERGY:
552 NUM PEAKS: 9
553 88.0219 230604.0
554 89.01719 2030070.0
555 101.04233 435137.0
556 116.0279 20609154.0
557 141.04826 319289.0
558 142.04346 1851694.0
559 156.05936 1133851.0
560 157.06721 6762498.0
561 172.09081 12592908.0
562
563 SCANNUMBER: 2185
564 PRECURSORTYPE: [M+H]+
565 IONMODE: Positive
566 SPECTRUMTYPE: Centroid
567 FORMULA: C9H8N4OS
568 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
569 INCHI:
570 SMILES: OC(=Nc1ccccc1)Nc1cnns1
571 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
572 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
573 INSTRUMENTTYPE: LC-ESI-Orbitrap
574 IONIZATION: ESI+
575 LICENSE: CC BY-NC
576 COMMENT:
577 COMPOUND_NAME: Thidiazuron
578 RETENTION_TIME: 4.909884
579 PRECURSOR_MZ: 221.0497
580 COLLISION_ENERGY:
581 NUM PEAKS: 7
582 92.04957 154355.0
583 94.0652 188105.0
584 95.04929 172328.0
585 102.0123 2547264.0
586 105.04477 127605.0
587 120.04464 76344.0
588 127.99126 615346.0
589
590 SCANNUMBER: 2307
591 PRECURSORTYPE: [M+H]+
592 IONMODE: Positive
593 SPECTRUMTYPE: Centroid
594 FORMULA: C11H15NO2S
595 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
596 INCHI:
597 SMILES: CCSCc1ccccc1OC(=NC)O
598 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
599 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
600 INSTRUMENTTYPE: LC-ESI-Orbitrap
601 IONIZATION: ESI+
602 LICENSE: CC BY-NC
603 COMMENT:
604 COMPOUND_NAME: Ethiofencarb
605 RETENTION_TIME: 5.074083
606 PRECURSOR_MZ: 226.09
607 COLLISION_ENERGY:
608 NUM PEAKS: 6
609 95.04929 42106.0
610 105.04477 32913.0
611 107.04936 243964.0
612 120.08101 4266.0
613 134.0966 5759.0
614 147.93529 2678.0
615
616 SCANNUMBER: 2724
617 PRECURSORTYPE: [M+H]+
618 IONMODE: Positive
619 SPECTRUMTYPE: Centroid
620 FORMULA: C11H15NO2S
621 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
622 INCHI:
623 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
624 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
625 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
626 INSTRUMENTTYPE: LC-ESI-Orbitrap
627 IONIZATION: ESI+
628 LICENSE: CC BY-NC
629 COMMENT:
630 COMPOUND_NAME: Methiocarb
631 RETENTION_TIME: 6.352629
632 PRECURSOR_MZ: 226.0899
633 COLLISION_ENERGY:
634 NUM PEAKS: 4
635 121.06488 799606.0
636 122.07284 96691.0
637 169.06853 4882474.0
638 226.08951 145633.0
639
640 SCANNUMBER: 1753
641 PRECURSORTYPE: [M+H]+
642 IONMODE: Positive
643 SPECTRUMTYPE: Centroid
644 FORMULA: C12H15NO3
645 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
646 INCHI:
647 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
648 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
649 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
650 INSTRUMENTTYPE: LC-ESI-Orbitrap
651 IONIZATION: ESI+
652 LICENSE: CC BY-NC
653 COMMENT:
654 COMPOUND_NAME: Carbofuran
655 RETENTION_TIME: 4.14677
656 PRECURSOR_MZ: 222.1128
657 COLLISION_ENERGY:
658 NUM PEAKS: 10
659 91.05442 804154.0
660 95.04929 737907.0
661 105.03379 225770.0
662 105.04506 153330.0
663 111.04436 105844.0
664 119.04944 164758.0
665 119.0857 227890.0
666 123.04434 10121862.0
667 137.05997 448261.0
668 147.08089 104307.0
669
670 SCANNUMBER: 4866
671 PRECURSORTYPE: [M+H]+
672 IONMODE: Positive
673 SPECTRUMTYPE: Centroid
674 FORMULA: C15H15N2O2Cl
675 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
676 INCHI:
677 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
678 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
679 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
680 INSTRUMENTTYPE: LC-ESI-Orbitrap
681 IONIZATION: ESI+
682 LICENSE: CC BY-NC
683 COMMENT:
684 COMPOUND_NAME: Chloroxuron
685 RETENTION_TIME: 6.824893
686 PRECURSOR_MZ: 291.09
687 COLLISION_ENERGY:
688 NUM PEAKS: 34
689 94.04169 27706.0
690 98.99973 58512.0
691 106.06546 243512.0
692 118.06519 562204.0
693 119.07315 45536.0
694 120.081 78773.0
695 126.99488 83528.0
696 128.06239 310868.0
697 129.01042 87060.0
698 139.00583 288886.0
699 145.0649 99810.0
700 146.06033 24021.0
701 147.06796 35662.0
702 149.01559 36207.0
703 152.00261 21619.0
704 154.06534 101982.0
705 155.06065 198243.0
706 155.07309 108829.0
707 163.03091 1196885.0
708 163.08679 138657.0
709 164.09476 19883.0
710 168.05711 61850.0
711 173.50755 33783.0
712 175.03131 42262.0
713 182.05989 34322.0
714 183.06813 160230.0
715 190.04181 279261.0
716 191.02574 49125.0
717 211.06313 28451.0
718 218.03699 1977628.0
719 219.04449 20961.0
720 233.15379 75598.0
721 246.03224 40845.0
722 249.18484 96150.0
723
724 SCANNUMBER: 2586
725 PRECURSORTYPE: [M+H]+
726 IONMODE: Positive
727 SPECTRUMTYPE: Centroid
728 FORMULA: C10H13N2OCl
729 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
730 INCHI:
731 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
732 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
733 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
734 INSTRUMENTTYPE: LC-ESI-Orbitrap
735 IONIZATION: ESI+
736 LICENSE: CC BY-NC
737 COMMENT:
738 COMPOUND_NAME: Chlortoluron
739 RETENTION_TIME: 5.193264
740 PRECURSOR_MZ: 213.0795
741 COLLISION_ENERGY:
742 NUM PEAKS: 14
743 89.03883 57032.0
744 95.04929 125786.0
745 96.04461 17062.0
746 98.99973 31149.0
747 104.04956 355337.0
748 105.04477 72262.0
749 105.05748 49060.0
750 113.01541 282031.0
751 125.01533 380427.0
752 132.04463 44913.0
753 133.05254 86668.0
754 140.02612 1662428.0
755 153.02165 91587.0
756 168.02145 83345.0
757
758 SCANNUMBER: 2273
759 PRECURSORTYPE: [M+H]+
760 IONMODE: Positive
761 SPECTRUMTYPE: Centroid
762 FORMULA: C11H22N2O
763 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
764 INCHI:
765 SMILES: CN(C(=NC1CCCCCCC1)O)C
766 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
767 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
768 INSTRUMENTTYPE: LC-ESI-Orbitrap
769 IONIZATION: ESI+
770 LICENSE: CC BY-NC
771 COMMENT:
772 COMPOUND_NAME: Cycluron
773 RETENTION_TIME: 5.00998
774 PRECURSOR_MZ: 199.1809
775 COLLISION_ENERGY:
776 NUM PEAKS: 4
777 89.07108 1303776.0
778 111.11694 18709.0
779 147.92079 14411.0
780 147.93768 15209.0
781
782 SCANNUMBER: 3582
783 PRECURSORTYPE: [M+H]+
784 IONMODE: Positive
785 SPECTRUMTYPE: Centroid
786 FORMULA: C14H21NO4
787 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
788 INCHI:
789 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
790 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
791 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
792 INSTRUMENTTYPE: LC-ESI-Orbitrap
793 IONIZATION: ESI+
794 LICENSE: CC BY-NC
795 COMMENT:
796 COMPOUND_NAME: Diethofencarb
797 RETENTION_TIME: 6.124817
798 PRECURSOR_MZ: 268.1547
799 COLLISION_ENERGY:
800 NUM PEAKS: 7
801 152.07103 98482.0
802 180.06563 117586.0
803 180.10194 441784.0
804 198.0762 507187.0
805 208.09682 172166.0
806 226.10776 6612320.0
807 268.15411 115526.0
808
809 SCANNUMBER: 5619
810 PRECURSORTYPE: [M+H]+
811 IONMODE: Positive
812 SPECTRUMTYPE: Centroid
813 FORMULA: C14H9N2O2ClF2
814 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
815 INCHI:
816 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
817 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
818 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
819 INSTRUMENTTYPE: LC-ESI-Orbitrap
820 IONIZATION: ESI+
821 LICENSE: CC BY-NC
822 COMMENT:
823 COMPOUND_NAME: Diflubenzuron
824 RETENTION_TIME: 6.959446
825 PRECURSOR_MZ: 311.0396
826 COLLISION_ENERGY:
827 NUM PEAKS: 3
828 141.01498 340685.0
829 158.04167 9035608.0
830 311.03952 2283440.0
831
832 SCANNUMBER: 3192
833 PRECURSORTYPE: [M+H]+
834 IONMODE: Positive
835 SPECTRUMTYPE: Centroid
836 FORMULA: C9H10N2OCl2
837 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
838 INCHI:
839 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
840 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
841 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
842 INSTRUMENTTYPE: LC-ESI-Orbitrap
843 IONIZATION: ESI+
844 LICENSE: CC BY-NC
845 COMMENT:
846 COMPOUND_NAME: Diuron
847 RETENTION_TIME: 5.711479
848 PRECURSOR_MZ: 233.0248
849 COLLISION_ENERGY:
850 NUM PEAKS: 8
851 123.99487 30141.0
852 125.00295 82231.0
853 132.96072 233186.0
854 151.03258 25890.0
855 152.99777 66942.0
856 159.97182 940217.0
857 172.96721 73012.0
858 187.96654 38425.0
859
860 SCANNUMBER: 1320
861 PRECURSORTYPE: [M+H]+
862 IONMODE: Positive
863 SPECTRUMTYPE: Centroid
864 FORMULA: C11H13NO4
865 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
866 INCHI:
867 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
868 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
869 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
870 INSTRUMENTTYPE: LC-ESI-Orbitrap
871 IONIZATION: ESI+
872 LICENSE: CC BY-NC
873 COMMENT:
874 COMPOUND_NAME: Dioxacarb
875 RETENTION_TIME: 2.808769
876 PRECURSOR_MZ: 224.092
877 COLLISION_ENERGY:
878 NUM PEAKS: 6
879 95.04929 26554.0
880 123.04434 805609.0
881 162.05486 264649.0
882 167.07042 1519113.0
883 208.95668 21966.0
884 224.12801 18664.0
885
886 SCANNUMBER: 1667
887 PRECURSORTYPE: [M+H]+
888 IONMODE: Positive
889 SPECTRUMTYPE: Centroid
890 FORMULA: C11H13NO4
891 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
892 INCHI:
893 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
894 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
895 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
896 INSTRUMENTTYPE: LC-ESI-Orbitrap
897 IONIZATION: ESI+
898 LICENSE: CC BY-NC
899 COMMENT:
900 COMPOUND_NAME: Bendiocarb
901 RETENTION_TIME: 4.036841
902 PRECURSOR_MZ: 224.092
903 COLLISION_ENERGY:
904 NUM PEAKS: 4
905 109.02843 576717.0
906 167.07042 2075283.0
907 224.092 50305.0
908 224.12801 22894.0
909
910 SCANNUMBER: 2735
911 PRECURSORTYPE: [M+H]+
912 IONMODE: Positive
913 SPECTRUMTYPE: Centroid
914 FORMULA: C12H17NO2
915 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
916 INCHI:
917 SMILES: CCC(c1ccccc1OC(=NC)O)C
918 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
919 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
920 INSTRUMENTTYPE: LC-ESI-Orbitrap
921 IONIZATION: ESI+
922 LICENSE: CC BY-NC
923 COMMENT:
924 COMPOUND_NAME: Fenobucarb
925 RETENTION_TIME: 5.279047
926 PRECURSOR_MZ: 208.1339
927 COLLISION_ENERGY:
928 NUM PEAKS: 5
929 95.04929 2304002.0
930 151.1118 339052.0
931 152.07103 1283617.0
932 208.13309 261671.0
933 208.15242 67196.0
934
935 SCANNUMBER: 7794
936 PRECURSORTYPE: [M+H]+
937 IONMODE: Positive
938 SPECTRUMTYPE: Centroid
939 FORMULA: C21H11N2O3ClF6
940 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
941 INCHI:
942 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
943 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
944 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
945 INSTRUMENTTYPE: LC-ESI-Orbitrap
946 IONIZATION: ESI+
947 LICENSE: CC BY-NC
948 COMMENT:
949 COMPOUND_NAME: Flufenoxuron
950 RETENTION_TIME: 7.258582
951 PRECURSOR_MZ: 489.044
952 COLLISION_ENERGY:
953 NUM PEAKS: 9
954 140.03102 198040.0
955 141.01498 8731300.0
956 141.02489 125031.0
957 158.04167 5469943.0
958 306.03055 226666.0
959 326.76685 460767.0
960 328.76389 301405.0
961 407.68225 401379.0
962 409.68002 103253.0
963
964 SCANNUMBER: 1879
965 PRECURSORTYPE: [M+H]+
966 IONMODE: Positive
967 SPECTRUMTYPE: Centroid
968 FORMULA: C10H11N2OF3
969 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
970 INCHI:
971 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
972 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
973 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
974 INSTRUMENTTYPE: LC-ESI-Orbitrap
975 IONIZATION: ESI+
976 LICENSE: CC BY-NC
977 COMMENT:
978 COMPOUND_NAME: Fluometuron
979 RETENTION_TIME: 4.295248
980 PRECURSOR_MZ: 233.0903
981 COLLISION_ENERGY:
982 NUM PEAKS: 14
983 133.02617 72647.0
984 140.03056 412576.0
985 141.02579 30382.0
986 145.02599 1001995.0
987 148.03093 43335.0
988 160.03375 16242.0
989 160.037 1435798.0
990 163.0365 19807.0
991 168.02554 576288.0
992 173.03194 272722.0
993 173.50755 34131.0
994 178.04784 113811.0
995 188.03226 109696.0
996 192.06305 82452.0
997
998 SCANNUMBER: 3521
999 PRECURSORTYPE: [M+H]+
1000 IONMODE: Positive
1001 SPECTRUMTYPE: Centroid
1002 FORMULA: C12H10N3OCl
1003 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
1004 INCHI:
1005 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
1006 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1007 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1008 INSTRUMENTTYPE: LC-ESI-Orbitrap
1009 IONIZATION: ESI+
1010 LICENSE: CC BY-NC
1011 COMMENT:
1012 COMPOUND_NAME: Forchlorfenuron
1013 RETENTION_TIME: 6.068144
1014 PRECURSOR_MZ: 248.0593
1015 COLLISION_ENERGY:
1016 NUM PEAKS: 6
1017 93.04498 1144138.0
1018 94.06544 222850.0
1019 111.05567 15214406.0
1020 129.02182 20609304.0
1021 137.03458 1954463.0
1022 155.00107 2962225.0
1023
1024 SCANNUMBER: 1109
1025 PRECURSORTYPE: [M+H]+
1026 IONMODE: Positive
1027 SPECTRUMTYPE: Centroid
1028 FORMULA: C12H15NO4
1029 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
1030 INCHI:
1031 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
1032 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1033 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1034 INSTRUMENTTYPE: LC-ESI-Orbitrap
1035 IONIZATION: ESI+
1036 LICENSE: CC BY-NC
1037 COMMENT:
1038 COMPOUND_NAME: 3-Hydroxycarbofuran
1039 RETENTION_TIME: 2.534817
1040 PRECURSOR_MZ: 238.1075
1041 COLLISION_ENERGY:
1042 NUM PEAKS: 7
1043 135.08051 61121.0
1044 163.07562 1270756.0
1045 181.08611 3459316.0
1046 207.06541 67306.0
1047 208.95668 38515.0
1048 220.09669 446913.0
1049 238.10802 398788.0
1050
1051 SCANNUMBER: 7519
1052 PRECURSORTYPE: [M+H]+
1053 IONMODE: Positive
1054 SPECTRUMTYPE: Centroid
1055 FORMULA: C22H17N3O7ClF3
1056 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
1057 INCHI:
1058 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
1059 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1060 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1061 INSTRUMENTTYPE: LC-ESI-Orbitrap
1062 IONIZATION: ESI+
1063 LICENSE: CC BY-NC
1064 COMMENT:
1065 COMPOUND_NAME: Indoxacarb
1066 RETENTION_TIME: 7.23968
1067 PRECURSOR_MZ: 528.0795
1068 COLLISION_ENERGY:
1069 NUM PEAKS: 38
1070 104.04956 303700.0
1071 127.04175 99545.0
1072 128.06201 117126.0
1073 132.04463 290691.0
1074 134.0237 264912.0
1075 137.0152 94534.0
1076 142.06526 75186.0
1077 149.01559 214826.0
1078 150.0106 1405054.0
1079 155.06065 232073.0
1080 160.05058 254333.0
1081 162.01057 1521152.0
1082 163.01862 86648.0
1083 163.03091 132653.0
1084 164.02652 208730.0
1085 165.03412 90438.0
1086 167.0258 357529.0
1087 168.02145 1690027.0
1088 174.99464 101678.0
1089 177.01054 92638.0
1090 177.03394 231314.0
1091 179.02611 358184.0
1092 180.02089 413839.0
1093 182.03682 119810.0
1094 189.02151 643960.0
1095 190.00526 1446936.0
1096 190.04744 486518.0
1097 194.03688 93119.0
1098 195.02061 551503.0
1099 203.01863 7362278.0
1100 204.00897 308332.0
1101 207.02065 269934.0
1102 208.01628 221573.0
1103 215.04312 81774.0
1104 217.01668 489943.0
1105 218.04218 536326.0
1106 219.03232 457473.0
1107 223.01553 87858.0
1108
1109 SCANNUMBER: 3798
1110 PRECURSORTYPE: [M+H]+
1111 IONMODE: Positive
1112 SPECTRUMTYPE: Centroid
1113 FORMULA: C18H28N2O3
1114 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
1115 INCHI:
1116 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
1117 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1118 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1119 INSTRUMENTTYPE: LC-ESI-Orbitrap
1120 IONIZATION: ESI+
1121 LICENSE: CC BY-NC
1122 COMMENT:
1123 COMPOUND_NAME: Iprovalicarb
1124 RETENTION_TIME: 6.291288
1125 PRECURSOR_MZ: 321.218
1126 COLLISION_ENERGY:
1127 NUM PEAKS: 9
1128 116.07085 2061421.0
1129 117.10262 213026.0
1130 119.0857 8088768.0
1131 144.06569 976637.0
1132 158.11795 349762.0
1133 161.09248 110448.0
1134 186.11298 1809182.0
1135 203.13902 3619220.0
1136 321.21719 658523.0
1137
1138 SCANNUMBER: 2221
1139 PRECURSORTYPE: [M+H]+
1140 IONMODE: Positive
1141 SPECTRUMTYPE: Centroid
1142 FORMULA: C12H18N2O
1143 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
1144 INCHI:
1145 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
1146 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1147 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1148 INSTRUMENTTYPE: LC-ESI-Orbitrap
1149 IONIZATION: ESI+
1150 LICENSE: CC BY-NC
1151 COMMENT:
1152 COMPOUND_NAME: Isoproturon
1153 RETENTION_TIME: 4.953308
1154 PRECURSOR_MZ: 207.1494
1155 COLLISION_ENERGY:
1156 NUM PEAKS: 27
1157 91.05442 804905.0
1158 92.04957 254047.0
1159 93.0575 33128.0
1160 93.07003 116103.0
1161 94.06519 63492.0
1162 95.04929 164116.0
1163 103.05439 51947.0
1164 104.0621 43995.0
1165 105.04477 78368.0
1166 105.06991 101627.0
1167 106.06517 86652.0
1168 107.08415 19657.0
1169 107.08563 575392.0
1170 108.08108 26529.0
1171 109.0651 34575.0
1172 115.05431 109513.0
1173 117.06998 312366.0
1174 118.06519 123299.0
1175 119.0606 36796.0
1176 119.07315 606574.0
1177 120.04464 242145.0
1178 132.08089 72884.0
1179 134.0966 1730390.0
1180 137.09615 58215.0
1181 147.0919 129941.0
1182 162.09142 42617.0
1183 165.10242 74899.0
1184
1185 SCANNUMBER: 3991
1186 PRECURSORTYPE: [M+H]+
1187 IONMODE: Positive
1188 SPECTRUMTYPE: Centroid
1189 FORMULA: C9H10N2O2Cl2
1190 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
1191 INCHI:
1192 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
1193 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1194 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1195 INSTRUMENTTYPE: LC-ESI-Orbitrap
1196 IONIZATION: ESI+
1197 LICENSE: CC BY-NC
1198 COMMENT:
1199 COMPOUND_NAME: Linuron
1200 RETENTION_TIME: 6.428301
1201 PRECURSOR_MZ: 249.0202
1202 COLLISION_ENERGY:
1203 NUM PEAKS: 17
1204 123.99524 160993.0
1205 125.00295 934482.0
1206 126.01085 53171.0
1207 127.0187 34132.0
1208 132.96072 2098030.0
1209 133.96875 42332.0
1210 142.00574 58394.0
1211 153.02165 907640.0
1212 154.02942 31975.0
1213 159.97182 1453641.0
1214 160.97951 1564652.0
1215 165.02161 76894.0
1216 167.0009 34764.0
1217 173.98759 32777.0
1218 181.0168 457538.0
1219 182.02429 570846.0
1220 216.99352 182540.0
1221
1222 SCANNUMBER: 2948
1223 PRECURSORTYPE: [M+H]+
1224 IONMODE: Positive
1225 SPECTRUMTYPE: Centroid
1226 FORMULA: C9H11N2O2Br
1227 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
1228 INCHI:
1229 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
1230 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1231 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1232 INSTRUMENTTYPE: LC-ESI-Orbitrap
1233 IONIZATION: ESI+
1234 LICENSE: CC BY-NC
1235 COMMENT:
1236 COMPOUND_NAME: Metobromuron
1237 RETENTION_TIME: 5.555997
1238 PRECURSOR_MZ: 259.0081
1239 COLLISION_ENERGY:
1240 NUM PEAKS: 15
1241 90.03403 60649.0
1242 91.04183 2389714.0
1243 92.04957 214805.0
1244 93.0575 47461.0
1245 110.06014 105724.0
1246 119.0606 1438162.0
1247 120.06829 52547.0
1248 131.06062 84354.0
1249 142.94916 1281698.0
1250 147.05553 745419.0
1251 148.06332 717928.0
1252 169.95995 3654354.0
1253 170.96819 2866842.0
1254 183.97557 70285.0
1255 226.98169 352678.0
1256
1257 SCANNUMBER: 2345
1258 PRECURSORTYPE: [M+H]+
1259 IONMODE: Positive
1260 SPECTRUMTYPE: Centroid
1261 FORMULA: C9H11N2O2Cl
1262 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
1263 INCHI:
1264 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
1265 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1266 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1267 INSTRUMENTTYPE: LC-ESI-Orbitrap
1268 IONIZATION: ESI+
1269 LICENSE: CC BY-NC
1270 COMMENT:
1271 COMPOUND_NAME: Monolinuron
1272 RETENTION_TIME: 5.086284
1273 PRECURSOR_MZ: 215.0587
1274 COLLISION_ENERGY:
1275 NUM PEAKS: 16
1276 90.03403 245033.0
1277 91.04183 266487.0
1278 92.0498 149734.0
1279 93.0575 65470.0
1280 98.99973 5081895.0
1281 100.00744 171810.0
1282 119.0606 1725493.0
1283 120.06829 76212.0
1284 126.01085 4292995.0
1285 127.01831 4179362.0
1286 131.06062 91755.0
1287 140.02657 95768.0
1288 141.02174 52283.0
1289 147.05553 873918.0
1290 148.06332 1071865.0
1291 183.03224 448058.0
1292
1293 SCANNUMBER: 6056
1294 PRECURSORTYPE: [M+H]+
1295 IONMODE: Positive
1296 SPECTRUMTYPE: Centroid
1297 FORMULA: C17H19NO4
1298 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
1299 INCHI:
1300 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
1301 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1302 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1303 INSTRUMENTTYPE: LC-ESI-Orbitrap
1304 IONIZATION: ESI+
1305 LICENSE: CC BY-NC
1306 COMMENT:
1307 COMPOUND_NAME: Fenoxycarb
1308 RETENTION_TIME: 7.007411
1309 PRECURSOR_MZ: 302.1392
1310 COLLISION_ENERGY:
1311 NUM PEAKS: 4
1312 88.03963 3398675.0
1313 116.07085 7870537.0
1314 256.09756 3714539.0
1315 302.13986 4154405.0
1316
1317 SCANNUMBER: 1173
1318 PRECURSORTYPE: [M+H]+
1319 IONMODE: Positive
1320 SPECTRUMTYPE: Centroid
1321 FORMULA: C9H12N2O
1322 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
1323 INCHI:
1324 SMILES: CN(C(=Nc1ccccc1)O)C
1325 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1326 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1327 INSTRUMENTTYPE: LC-ESI-Orbitrap
1328 IONIZATION: ESI+
1329 LICENSE: CC BY-NC
1330 COMMENT:
1331 COMPOUND_NAME: Fenuron
1332 RETENTION_TIME: 2.603287
1333 PRECURSOR_MZ: 165.1026
1334 COLLISION_ENERGY:
1335 NUM PEAKS: 8
1336 90.94795 13666.0
1337 92.04957 465012.0
1338 93.0575 10288.0
1339 95.0478 10698.0
1340 95.04929 620773.0
1341 104.96333 7099.0
1342 105.04477 391134.0
1343 120.04464 89335.0
1344
1345 SCANNUMBER: 2001
1346 PRECURSORTYPE: [M+H]+
1347 IONMODE: Positive
1348 SPECTRUMTYPE: Centroid
1349 FORMULA: C11H15NO2
1350 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
1351 INCHI:
1352 SMILES: CN=C(Oc1ccccc1C(C)C)O
1353 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1354 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1355 INSTRUMENTTYPE: LC-ESI-Orbitrap
1356 IONIZATION: ESI+
1357 LICENSE: CC BY-NC
1358 COMMENT:
1359 COMPOUND_NAME: Isoprocarb
1360 RETENTION_TIME: 4.552796
1361 PRECURSOR_MZ: 194.1181
1362 COLLISION_ENERGY:
1363 NUM PEAKS: 4
1364 95.04929 1741248.0
1365 137.09615 1255669.0
1366 152.07103 658146.0
1367 194.11743 393850.0
1368
1369 SCANNUMBER: 8910
1370 PRECURSORTYPE: [M+H]+
1371 IONMODE: Positive
1372 SPECTRUMTYPE: Centroid
1373 FORMULA: C19H18N3O4Cl
1374 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
1375 INCHI:
1376 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
1377 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1378 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1379 INSTRUMENTTYPE: LC-ESI-Orbitrap
1380 IONIZATION: ESI+
1381 LICENSE: CC BY-NC
1382 COMMENT:
1383 COMPOUND_NAME: Pyraclostrobin
1384 RETENTION_TIME: 7.421628
1385 PRECURSOR_MZ: 388.107
1386 COLLISION_ENERGY:
1387 NUM PEAKS: 11
1388 162.0554 983545.0
1389 163.06332 1950324.0
1390 164.07108 4818863.0
1391 194.08186 23217608.0
1392 296.05423 282175.0
1393 296.05969 5986147.0
1394 324.05402 1024635.0
1395 356.07611 701579.0
1396 356.08151 2958382.0
1397 357.08807 317478.0
1398 388.10776 6476718.0
1399
1400 SCANNUMBER: 3358
1401 PRECURSORTYPE: [M+H]+
1402 IONMODE: Positive
1403 SPECTRUMTYPE: Centroid
1404 FORMULA: C14H20N2O
1405 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
1406 INCHI:
1407 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
1408 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1409 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1410 INSTRUMENTTYPE: LC-ESI-Orbitrap
1411 IONIZATION: ESI+
1412 LICENSE: CC BY-NC
1413 COMMENT:
1414 COMPOUND_NAME: Siduron_1
1415 RETENTION_TIME: 5.922128
1416 PRECURSOR_MZ: 233.1652
1417 COLLISION_ENERGY:
1418 NUM PEAKS: 8
1419 92.0498 933541.0
1420 93.0575 170423.0
1421 94.06544 14211722.0
1422 95.04929 2073643.0
1423 97.10134 599721.0
1424 105.04506 1075144.0
1425 120.04464 1602718.0
1426 137.07117 1760320.0
1427
1428 SCANNUMBER: 3451
1429 PRECURSORTYPE: [M+H]+
1430 IONMODE: Positive
1431 SPECTRUMTYPE: Centroid
1432 FORMULA: C14H20N2O
1433 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
1434 INCHI:
1435 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
1436 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1437 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1438 INSTRUMENTTYPE: LC-ESI-Orbitrap
1439 IONIZATION: ESI+
1440 LICENSE: CC BY-NC
1441 COMMENT:
1442 COMPOUND_NAME: Siduron_2
1443 RETENTION_TIME: 6.048454
1444 PRECURSOR_MZ: 233.1654
1445 COLLISION_ENERGY:
1446 NUM PEAKS: 8
1447 92.04957 227079.0
1448 93.0575 48287.0
1449 94.06519 3308508.0
1450 95.04929 491391.0
1451 97.10134 147324.0
1452 105.04477 331107.0
1453 120.04464 414038.0
1454 137.07117 494688.0
1455
1456 SCANNUMBER: 6489
1457 PRECURSORTYPE: [M+H]+
1458 IONMODE: Positive
1459 SPECTRUMTYPE: Centroid
1460 FORMULA: C12H16NOClS
1461 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
1462 INCHI:
1463 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
1464 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1465 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1466 INSTRUMENTTYPE: LC-ESI-Orbitrap
1467 IONIZATION: ESI+
1468 LICENSE: CC BY-NC
1469 COMMENT:
1470 COMPOUND_NAME: Thiobencarb
1471 RETENTION_TIME: 7.094566
1472 PRECURSOR_MZ: 258.0717
1473 COLLISION_ENERGY:
1474 NUM PEAKS: 3
1475 89.03883 1114558.0
1476 98.99973 585236.0
1477 125.01533 28327212.0
1478
1479 SCANNUMBER: 5946
1480 PRECURSORTYPE: [M+H]+
1481 IONMODE: Positive
1482 SPECTRUMTYPE: Centroid
1483 FORMULA: C15H10N2O3ClF3
1484 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
1485 INCHI:
1486 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
1487 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1488 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1489 INSTRUMENTTYPE: LC-ESI-Orbitrap
1490 IONIZATION: ESI+
1491 LICENSE: CC BY-NC
1492 COMMENT:
1493 COMPOUND_NAME: Triflumuron
1494 RETENTION_TIME: 6.978649
1495 PRECURSOR_MZ: 359.0412
1496 COLLISION_ENERGY:
1497 NUM PEAKS: 7
1498 113.01541 658622.0
1499 129.01042 138249.0
1500 138.011 140957.0
1501 138.99484 9851099.0
1502 139.00452 474854.0
1503 156.02116 3353307.0
1504 178.04784 200379.0
1505
1506 SCANNUMBER: 3629
1507 PRECURSORTYPE: [M+H]+
1508 IONMODE: Positive
1509 SPECTRUMTYPE: Centroid
1510 FORMULA: C10H13NO2
1511 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
1512 INCHI:
1513 SMILES: CC(OC(=Nc1ccccc1)O)C
1514 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1515 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1516 INSTRUMENTTYPE: LC-ESI-Orbitrap
1517 IONIZATION: ESI+
1518 LICENSE: CC BY-NC
1519 COMMENT:
1520 COMPOUND_NAME: Propham
1521 RETENTION_TIME: 6.134321
1522 PRECURSOR_MZ: 180.1022
1523 COLLISION_ENERGY:
1524 NUM PEAKS: 13
1525 91.05442 8291.0
1526 93.0575 2806.0
1527 95.04929 8647.0
1528 96.04461 67785.0
1529 97.02845 206258.0
1530 105.0335 4841.0
1531 105.04477 6538.0
1532 106.02882 185730.0
1533 109.02843 2611.0
1534 117.0574 2236.0
1535 124.03935 187312.0
1536 134.0237 14609.0
1537 152.0343 3135.0
1538
1539 SCANNUMBER: 1562
1540 PRECURSORTYPE: [M+H]+
1541 IONMODE: Positive
1542 SPECTRUMTYPE: Centroid
1543 FORMULA: C11H15NO3
1544 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
1545 INCHI:
1546 SMILES: CN=C(Oc1ccccc1OC(C)C)O
1547 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1548 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1549 INSTRUMENTTYPE: LC-ESI-Orbitrap
1550 IONIZATION: ESI+
1551 LICENSE: CC BY-NC
1552 COMMENT:
1553 COMPOUND_NAME: Propoxur
1554 RETENTION_TIME: 3.894733
1555 PRECURSOR_MZ: 210.1129
1556 COLLISION_ENERGY:
1557 NUM PEAKS: 6
1558 93.03366 11976.0
1559 111.04436 1112660.0
1560 153.09126 254920.0
1561 168.06589 785437.0
1562 199.97662 26875.0
1563 210.11256 38244.0
1564
1565 SCANNUMBER: 4942
1566 PRECURSORTYPE: [M+H]+
1567 IONMODE: Positive
1568 SPECTRUMTYPE: Centroid
1569 FORMULA: C12H16N2OCl2
1570 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
1571 INCHI:
1572 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
1573 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1574 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1575 INSTRUMENTTYPE: LC-ESI-Orbitrap
1576 IONIZATION: ESI+
1577 LICENSE: CC BY-NC
1578 COMMENT:
1579 COMPOUND_NAME: Neburon
1580 RETENTION_TIME: 6.834164
1581 PRECURSOR_MZ: 275.0721
1582 COLLISION_ENERGY:
1583 NUM PEAKS: 12
1584 88.11217 614563.0
1585 114.09161 31817.0
1586 123.99487 30163.0
1587 125.00258 66386.0
1588 127.01831 315476.0
1589 132.96072 198326.0
1590 152.99777 149347.0
1591 159.97182 1502459.0
1592 161.98734 127589.0
1593 172.9666 45053.0
1594 173.50816 20256.0
1595 187.96652 106090.0
1596
1597 SCANNUMBER: 1410
1598 PRECURSORTYPE: [M+H]+
1599 IONMODE: Positive
1600 SPECTRUMTYPE: Centroid
1601 FORMULA: C11H18N4O2
1602 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
1603 INCHI:
1604 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
1605 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1606 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1607 INSTRUMENTTYPE: LC-ESI-Orbitrap
1608 IONIZATION: ESI+
1609 LICENSE: CC BY-NC
1610 COMMENT:
1611 COMPOUND_NAME: Pirimicarb
1612 RETENTION_TIME: 2.886323
1613 PRECURSOR_MZ: 239.1508
1614 COLLISION_ENERGY:
1615 NUM PEAKS: 16
1616 85.07622 1062158.0
1617 94.05271 17085.0
1618 109.07641 1234692.0
1619 123.0557 18419.0
1620 124.06345 155955.0
1621 137.07117 726268.0
1622 138.0789 659866.0
1623 139.08681 37108.0
1624 150.10287 446134.0
1625 152.08211 433568.0
1626 166.09756 38582.0
1627 167.10577 250650.0
1628 168.11327 14402.0
1629 180.11363 53047.0
1630 182.12914 1046026.0
1631 195.16029 68565.0
1632
1633 SCANNUMBER: 3089
1634 PRECURSORTYPE: [M+H]+
1635 IONMODE: Positive
1636 SPECTRUMTYPE: Centroid
1637 FORMULA: C12H17NO2
1638 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
1639 INCHI:
1640 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
1641 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1642 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1643 INSTRUMENTTYPE: LC-ESI-Orbitrap
1644 IONIZATION: ESI+
1645 LICENSE: CC BY-NC
1646 COMMENT:
1647 COMPOUND_NAME: Promecarb
1648 RETENTION_TIME: 5.65392
1649 PRECURSOR_MZ: 208.1339
1650 COLLISION_ENERGY:
1651 NUM PEAKS: 3
1652 109.0651 1911986.0
1653 151.1118 3833728.0
1654 208.13309 173991.0
1655
1656 SCANNUMBER: 2984
1657 PRECURSORTYPE: [M+H]+
1658 IONMODE: Positive
1659 SPECTRUMTYPE: Centroid
1660 FORMULA: C9H17N5S
1661 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
1662 INCHI:
1663 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
1664 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1665 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1666 INSTRUMENTTYPE: LC-ESI-Orbitrap
1667 IONIZATION: ESI+
1668 LICENSE: CC BY-NC
1669 COMMENT:
1670 COMPOUND_NAME: Ametryn
1671 RETENTION_TIME: 4.38309
1672 PRECURSOR_MZ: 228.1282
1673 COLLISION_ENERGY:
1674 NUM PEAKS: 15
1675 85.05116 494786.0
1676 91.03273 2410460.0
1677 96.05421 57071.0
1678 96.05572 4102907.0
1679 102.03746 125646.0
1680 110.04619 527391.0
1681 113.08218 433234.0
1682 116.0279 3479269.0
1683 138.07761 1659836.0
1684 140.09331 43027.0
1685 144.05919 1428619.0
1686 158.04967 1355067.0
1687 184.06534 61690.0
1688 186.08095 4152044.0
1689 228.12772 94575.0
1690
1691 SCANNUMBER: 7002
1692 PRECURSORTYPE: [M+H]+
1693 IONMODE: Positive
1694 SPECTRUMTYPE: Centroid
1695 FORMULA: C22H17N3O5
1696 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
1697 INCHI:
1698 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
1699 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1700 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1701 INSTRUMENTTYPE: LC-ESI-Orbitrap
1702 IONIZATION: ESI+
1703 LICENSE: CC BY-NC
1704 COMMENT:
1705 COMPOUND_NAME: Azoxystrobin
1706 RETENTION_TIME: 6.9269
1707 PRECURSOR_MZ: 404.1249
1708 COLLISION_ENERGY:
1709 NUM PEAKS: 46
1710 120.04499 298934.0
1711 129.04543 475852.0
1712 130.0406 263606.0
1713 133.05293 386291.0
1714 134.06076 1413032.0
1715 141.04556 164042.0
1716 143.06114 793237.0
1717 145.02927 438571.0
1718 145.0527 469026.0
1719 155.06116 174099.0
1720 156.04523 1265874.0
1721 169.04019 657911.0
1722 170.04799 171763.0
1723 171.03239 360415.0
1724 171.05582 571918.0
1725 172.03992 1796369.0
1726 173.04782 282353.0
1727 177.05542 349400.0
1728 182.04868 292236.0
1729 182.0724 305597.0
1730 183.05617 4029271.0
1731 199.05089 723420.0
1732 200.03506 1025293.0
1733 201.04263 1807636.0
1734 201.06636 510108.0
1735 210.04311 1974682.0
1736 210.0668 342264.0
1737 211.05078 355209.0
1738 216.06657 1168439.0
1739 246.07988 182890.0
1740 272.0834 1282380.0
1741 273.06769 795436.0
1742 273.0907 1168355.0
1743 274.07443 221912.0
1744 275.08304 260482.0
1745 287.08322 453884.0
1746 288.06744 172169.0
1747 300.07855 1244681.0
1748 301.08551 3241347.0
1749 312.07855 219216.0
1750 315.10245 205186.0
1751 316.10916 292099.0
1752 328.07382 3766201.0
1753 329.08087 15964814.0
1754 344.10461 2718360.0
1755 372.10004 167044.0
1756
1757 SCANNUMBER: 7850
1758 PRECURSORTYPE: [M+H]+
1759 IONMODE: Positive
1760 SPECTRUMTYPE: Centroid
1761 FORMULA: C20H23NO3
1762 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
1763 INCHI:
1764 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
1765 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1766 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1767 INSTRUMENTTYPE: LC-ESI-Orbitrap
1768 IONIZATION: ESI+
1769 LICENSE: CC BY-NC
1770 COMMENT:
1771 COMPOUND_NAME: Benalaxyl
1772 RETENTION_TIME: 7.079875
1773 PRECURSOR_MZ: 326.1756
1774 COLLISION_ENERGY:
1775 NUM PEAKS: 8
1776 91.05441 11560916.0
1777 105.0702 367839.0
1778 106.06546 647312.0
1779 120.081 385637.0
1780 121.08883 11501126.0
1781 122.09673 517871.0
1782 133.08878 546024.0
1783 148.11217 23207426.0
1784
1785 SCANNUMBER: 6328
1786 PRECURSORTYPE: [M+H]+
1787 IONMODE: Positive
1788 SPECTRUMTYPE: Centroid
1789 FORMULA: C18H12N2OCl2
1790 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
1791 INCHI:
1792 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
1793 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1794 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1795 INSTRUMENTTYPE: LC-ESI-Orbitrap
1796 IONIZATION: ESI+
1797 LICENSE: CC BY-NC
1798 COMMENT:
1799 COMPOUND_NAME: Boscalid
1800 RETENTION_TIME: 6.811709
1801 PRECURSOR_MZ: 343.0408
1802 COLLISION_ENERGY:
1803 NUM PEAKS: 27
1804 96.04461 588528.0
1805 111.99506 131288.0
1806 112.03961 562594.0
1807 114.01087 183518.0
1808 130.00558 256565.0
1809 139.99011 1220289.0
1810 152.06248 66998.0
1811 216.08105 60699.0
1812 227.07349 93814.0
1813 228.08148 96430.0
1814 229.08876 93365.0
1815 230.03716 77307.0
1816 238.04195 58994.0
1817 242.08464 181011.0
1818 243.09259 680474.0
1819 244.09969 317520.0
1820 253.07672 424600.0
1821 254.08458 657164.0
1822 264.05807 118437.0
1823 270.07944 187992.0
1824 271.08762 5868577.0
1825 272.09424 5476461.0
1826 279.0686 68522.0
1827 289.05276 1245064.0
1828 305.04871 107573.0
1829 306.05643 72921.0
1830 307.06335 2958245.0
1831
1832 SCANNUMBER: 2756
1833 PRECURSORTYPE: [M+H]+
1834 IONMODE: Positive
1835 SPECTRUMTYPE: Centroid
1836 FORMULA: C12H16N2O3
1837 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
1838 INCHI:
1839 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
1840 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1841 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1842 INSTRUMENTTYPE: LC-ESI-Orbitrap
1843 IONIZATION: ESI+
1844 LICENSE: CC BY-NC
1845 COMMENT:
1846 COMPOUND_NAME: Carbetamide
1847 RETENTION_TIME: 3.923062
1848 PRECURSOR_MZ: 237.1238
1849 COLLISION_ENERGY:
1850 NUM PEAKS: 12
1851 85.07622 86855.0
1852 100.07591 86451.0
1853 118.08654 1614784.0
1854 120.04464 757563.0
1855 126.01047 99599.0
1856 138.05496 54640.0
1857 144.06567 88684.0
1858 164.0705 45687.0
1859 192.0659 2143350.0
1860 237.07993 102575.0
1861 237.09068 314588.0
1862 237.12401 187935.0
1863
1864 SCANNUMBER: 6914
1865 PRECURSORTYPE: [M+H]+
1866 IONMODE: Positive
1867 SPECTRUMTYPE: Centroid
1868 FORMULA: C15H14N3O3Cl2F3
1869 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
1870 INCHI:
1871 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
1872 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1873 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1874 INSTRUMENTTYPE: LC-ESI-Orbitrap
1875 IONIZATION: ESI+
1876 LICENSE: CC BY-NC
1877 COMMENT:
1878 COMPOUND_NAME: Carfentrazone ethyl
1879 RETENTION_TIME: 6.898515
1880 PRECURSOR_MZ: 412.045
1881 COLLISION_ENERGY:
1882 NUM PEAKS: 75
1883 87.03558 102938.0
1884 92.03108 108928.0
1885 140.99028 93612.0
1886 168.00159 290200.0
1887 168.98535 256214.0
1888 169.00954 280404.0
1889 169.99326 139258.0
1890 176.0387 59605.0
1891 176.96758 2472383.0
1892 183.0123 267100.0
1893 183.99632 81664.0
1894 186.01216 91455.0
1895 194.98845 136592.0
1896 195.99637 326492.0
1897 197.00471 52605.0
1898 201.9623 154634.0
1899 203.97847 447264.0
1900 204.96245 1832179.0
1901 206.02895 92544.0
1902 207.03662 171674.0
1903 209.02803 384802.0
1904 209.99982 113563.0
1905 211.00719 472507.0
1906 212.01517 66934.0
1907 213.00288 312895.0
1908 214.01096 51013.0
1909 215.02534 55407.0
1910 220.9915 95557.0
1911 221.97609 58129.0
1912 222.00006 181469.0
1913 223.00748 74723.0
1914 223.9912 1241221.0
1915 226.03568 99992.0
1916 227.98999 56867.0
1917 228.9734 154659.0
1918 228.99759 849754.0
1919 229.9576 291454.0
1920 230.96507 364210.0
1921 231.97353 309882.0
1922 232.98094 634253.0
1923 233.00957 190835.0
1924 233.99303 64478.0
1925 236.01566 50291.0
1926 239.00291 79639.0
1927 240.99757 4112806.0
1928 242.00581 1279056.0
1929 246.98367 100821.0
1930 248.98016 83634.0
1931 248.9865 48588.0
1932 249.9944 112801.0
1933 251.02658 84213.0
1934 252.03403 720952.0
1935 256.96869 464576.0
1936 257.95212 120792.0
1937 258.96021 600062.0
1938 261.00433 486923.0
1939 268.00449 56951.0
1940 268.99277 70677.0
1941 270.00082 107703.0
1942 270.98462 439596.0
1943 274.97897 367619.0
1944 276.97476 4577284.0
1945 280.02945 127558.0
1946 282.0246 396042.0
1947 284.96323 117220.0
1948 288.01102 1894072.0
1949 290.03122 319337.0
1950 298.97946 85527.0
1951 302.03137 2921622.0
1952 303.0383 181158.0
1953 316.00662 372285.0
1954 318.00153 484008.0
1955 320.04153 58056.0
1956 338.00775 410316.0
1957 345.99677 2618042.0
1958
1959 SCANNUMBER: 5260
1960 PRECURSORTYPE: [M+H]+
1961 IONMODE: Positive
1962 SPECTRUMTYPE: Centroid
1963 FORMULA: C18H14N5O2BrCl2
1964 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
1965 INCHI:
1966 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
1967 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1968 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1969 INSTRUMENTTYPE: LC-ESI-Orbitrap
1970 IONIZATION: ESI+
1971 LICENSE: CC BY-NC
1972 COMMENT:
1973 COMPOUND_NAME: Chlorantraniliprole
1974 RETENTION_TIME: 6.589343
1975 PRECURSOR_MZ: 481.9785
1976 COLLISION_ENERGY:
1977 NUM PEAKS: 4
1978 283.92297 5735542.0
1979 450.93774 4907420.0
1980 463.96796 71876.0
1981 481.97949 1501231.0
1982
1983 SCANNUMBER: 9818
1984 PRECURSORTYPE: [M+H]+
1985 IONMODE: Positive
1986 SPECTRUMTYPE: Centroid
1987 FORMULA: C14H8N4Cl2
1988 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
1989 INCHI:
1990 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
1991 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1992 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1993 INSTRUMENTTYPE: LC-ESI-Orbitrap
1994 IONIZATION: ESI+
1995 LICENSE: CC BY-NC
1996 COMMENT:
1997 COMPOUND_NAME: Clofentezine
1998 RETENTION_TIME: 7.397017
1999 PRECURSOR_MZ: 303.0207
2000 COLLISION_ENERGY:
2001 NUM PEAKS: 5
2002 92.0498 44376.0
2003 102.03414 382179.0
2004 120.04463 495630.0
2005 130.04021 2783936.0
2006 138.01057 2494447.0
2007
2008 SCANNUMBER: 5584
2009 PRECURSORTYPE: [M+H]+
2010 IONMODE: Positive
2011 SPECTRUMTYPE: Centroid
2012 FORMULA: C14H15N3
2013 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
2014 INCHI:
2015 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
2016 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2017 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2018 INSTRUMENTTYPE: LC-ESI-Orbitrap
2019 IONIZATION: ESI+
2020 LICENSE: CC BY-NC
2021 COMMENT:
2022 COMPOUND_NAME: Cyprodinil
2023 RETENTION_TIME: 6.669806
2024 PRECURSOR_MZ: 226.1346
2025 COLLISION_ENERGY:
2026 NUM PEAKS: 68
2027 89.03882 250501.0
2028 91.05441 2917894.0
2029 92.0498 1832571.0
2030 92.06236 327913.0
2031 93.0575 7935048.0
2032 94.06544 551055.0
2033 95.04928 1106686.0
2034 104.04984 578815.0
2035 105.04505 751939.0
2036 106.06546 3348979.0
2037 107.07314 366893.0
2038 108.06842 996581.0
2039 108.08108 5293585.0
2040 109.0761 435067.0
2041 110.06014 373109.0
2042 115.0543 340655.0
2043 116.0497 1136768.0
2044 117.0574 936588.0
2045 118.05279 3491518.0
2046 118.06519 1243941.0
2047 119.06059 3591314.0
2048 123.09197 364628.0
2049 124.07606 563904.0
2050 130.06528 192669.0
2051 131.06062 1377516.0
2052 132.06825 1932161.0
2053 133.07642 3211678.0
2054 134.06033 753709.0
2055 142.06525 584454.0
2056 143.06068 1778669.0
2057 143.07307 279220.0
2058 144.05594 191195.0
2059 144.08099 2104332.0
2060 145.07616 882365.0
2061 149.07127 251299.0
2062 156.06825 169085.0
2063 157.0762 329957.0
2064 158.0838 181590.0
2065 159.09198 963940.0
2066 165.06998 303199.0
2067 167.06058 287846.0
2068 167.07332 1087973.0
2069 168.06824 523675.0
2070 168.08109 896186.0
2071 169.07619 575896.0
2072 170.0843 204211.0
2073 171.09184 238779.0
2074 181.07629 410526.0
2075 182.08427 540213.0
2076 182.09682 243307.0
2077 183.07944 619682.0
2078 183.09206 583441.0
2079 184.08746 1461784.0
2080 185.10789 904319.0
2081 191.07323 180652.0
2082 193.07642 1237200.0
2083 194.08405 2240403.0
2084 196.08698 270421.0
2085 197.09528 430359.0
2086 198.10313 664506.0
2087 199.11044 212040.0
2088 207.0918 1191559.0
2089 208.10004 666594.0
2090 209.10754 1644491.0
2091 210.10275 4134248.0
2092 211.11086 699261.0
2093 224.1181 912227.0
2094 226.13422 16374867.0
2095
2096 SCANNUMBER: 614
2097 PRECURSORTYPE: [M+H]+
2098 IONMODE: Positive
2099 SPECTRUMTYPE: Centroid
2100 FORMULA: C6H10N6
2101 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
2102 INCHI:
2103 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
2104 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2105 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2106 INSTRUMENTTYPE: LC-ESI-Orbitrap
2107 IONIZATION: ESI+
2108 LICENSE: CC BY-NC
2109 COMMENT:
2110 COMPOUND_NAME: Cyromazine_1
2111 RETENTION_TIME: 0.7250975
2112 PRECURSOR_MZ: 167.1043
2113 COLLISION_ENERGY:
2114 NUM PEAKS: 9
2115 85.05116 569181.0
2116 108.05576 364390.0
2117 110.0462 49797.0
2118 125.08251 178192.0
2119 127.07288 24861.0
2120 139.07271 33973.0
2121 150.0777 7345.0
2122 151.07292 35146.0
2123 167.10403 54669.0
2124
2125 SCANNUMBER: 946
2126 PRECURSORTYPE: [M+H]+
2127 IONMODE: Positive
2128 SPECTRUMTYPE: Centroid
2129 FORMULA: C6H10N6
2130 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
2131 INCHI:
2132 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
2133 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2134 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2135 INSTRUMENTTYPE: LC-ESI-Orbitrap
2136 IONIZATION: ESI+
2137 LICENSE: CC BY-NC
2138 COMMENT:
2139 COMPOUND_NAME: Cyromazine_2
2140 RETENTION_TIME: 1.057777
2141 PRECURSOR_MZ: 167.1043
2142 COLLISION_ENERGY:
2143 NUM PEAKS: 12
2144 85.05095 323769.0
2145 100.08693 5287.0
2146 108.05576 223896.0
2147 110.0462 30873.0
2148 112.06189 4105.0
2149 125.08213 95867.0
2150 127.07288 11228.0
2151 139.07271 22781.0
2152 150.0777 3986.0
2153 151.07292 16833.0
2154 155.01868 3272.0
2155 167.10403 33800.0
2156
2157 SCANNUMBER: 7508
2158 PRECURSORTYPE: [M+H]+
2159 IONMODE: Positive
2160 SPECTRUMTYPE: Centroid
2161 FORMULA: C19H22N2O3
2162 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
2163 INCHI:
2164 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
2165 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2166 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2167 INSTRUMENTTYPE: LC-ESI-Orbitrap
2168 IONIZATION: ESI+
2169 LICENSE: CC BY-NC
2170 COMMENT:
2171 COMPOUND_NAME: Dimoxystrobin
2172 RETENTION_TIME: 7.042906
2173 PRECURSOR_MZ: 327.1716
2174 COLLISION_ENERGY:
2175 NUM PEAKS: 25
2176 89.03882 267042.0
2177 91.05465 1177860.0
2178 92.05786 587003.0
2179 106.06546 63219.0
2180 116.0497 4287725.0
2181 117.0574 207058.0
2182 118.06553 62777.0
2183 121.06523 72575.0
2184 121.08883 992075.0
2185 122.09238 613096.0
2186 134.06033 559976.0
2187 135.08092 79495.0
2188 148.07639 58182.0
2189 148.11266 1671042.0
2190 149.10986 53924.0
2191 149.11572 1649040.0
2192 178.0778 129475.0
2193 180.08119 207313.0
2194 193.10162 104706.0
2195 194.09711 110382.0
2196 195.10469 223024.0
2197 221.09647 105352.0
2198 222.09152 46935.0
2199 222.10396 66419.0
2200 223.09956 719508.0
2201
2202 SCANNUMBER: 11226
2203 PRECURSORTYPE: [M+H]+
2204 IONMODE: Positive
2205 SPECTRUMTYPE: Centroid
2206 FORMULA: C20H22N2O
2207 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
2208 INCHI:
2209 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
2210 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2211 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2212 INSTRUMENTTYPE: LC-ESI-Orbitrap
2213 IONIZATION: ESI+
2214 LICENSE: CC BY-NC
2215 COMMENT:
2216 COMPOUND_NAME: Fenazaquin
2217 RETENTION_TIME: 7.977267
2218 PRECURSOR_MZ: 307.1813
2219 COLLISION_ENERGY:
2220 NUM PEAKS: 14
2221 91.05441 199112.0
2222 103.05439 73599.0
2223 104.04984 64148.0
2224 105.0702 917430.0
2225 117.06997 181158.0
2226 119.0857 712865.0
2227 121.10135 76811.0
2228 130.02905 143777.0
2229 131.08598 2116571.0
2230 133.10155 485868.0
2231 145.10149 85536.0
2232 146.10915 4833104.0
2233 147.05551 4215618.0
2234 161.13255 3701806.0
2235
2236 SCANNUMBER: 5614
2237 PRECURSORTYPE: [M+H]+
2238 IONMODE: Positive
2239 SPECTRUMTYPE: Centroid
2240 FORMULA: C14H17NO2Cl2
2241 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
2242 INCHI:
2243 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
2244 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2245 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2246 INSTRUMENTTYPE: LC-ESI-Orbitrap
2247 IONIZATION: ESI+
2248 LICENSE: CC BY-NC
2249 COMMENT:
2250 COMPOUND_NAME: Fenhexamid
2251 RETENTION_TIME: 6.679342
2252 PRECURSOR_MZ: 302.0717
2253 COLLISION_ENERGY:
2254 NUM PEAKS: 6
2255 95.01299 111399.0
2256 97.10134 4001007.0
2257 142.00574 470488.0
2258 143.0134 1124724.0
2259 177.98218 162637.0
2260 302.0708 49250.0
2261
2262 SCANNUMBER: 10879
2263 PRECURSORTYPE: [M+H]+
2264 IONMODE: Positive
2265 SPECTRUMTYPE: Centroid
2266 FORMULA: C24H27N3O4
2267 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
2268 INCHI:
2269 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
2270 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2271 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2272 INSTRUMENTTYPE: LC-ESI-Orbitrap
2273 IONIZATION: ESI+
2274 LICENSE: CC BY-NC
2275 COMMENT:
2276 COMPOUND_NAME: Fenpyroximate
2277 RETENTION_TIME: 7.825895
2278 PRECURSOR_MZ: 422.2081
2279 COLLISION_ENERGY:
2280 NUM PEAKS: 90
2281 91.04206 117996.0
2282 91.05465 106024.0
2283 92.0498 87696.0
2284 93.05774 260654.0
2285 94.04169 108699.0
2286 95.04953 62385.0
2287 95.06073 350683.0
2288 96.06861 923552.0
2289 104.04984 232471.0
2290 106.06546 218843.0
2291 107.02439 77423.0
2292 107.04966 430579.0
2293 109.04004 148437.0
2294 110.0716 266167.0
2295 111.05566 267693.0
2296 112.06348 143921.0
2297 113.07121 165810.0
2298 117.05774 475621.0
2299 118.06553 207059.0
2300 121.0638 98676.0
2301 121.07632 211577.0
2302 122.07175 1015735.0
2303 123.05569 588803.0
2304 124.05084 136544.0
2305 129.05762 234973.0
2306 130.06567 646047.0
2307 131.06102 64470.0
2308 131.07352 162979.0
2309 132.04504 124496.0
2310 132.06866 204911.0
2311 135.04469 1656891.0
2312 136.05099 82782.0
2313 137.05911 95506.0
2314 138.06671 5569473.0
2315 139.0507 103856.0
2316 141.05769 86459.0
2317 142.05298 63910.0
2318 142.0657 196862.0
2319 143.06068 233150.0
2320 143.07355 214610.0
2321 144.0448 925002.0
2322 144.06847 64229.0
2323 144.08099 258802.0
2324 145.0527 116335.0
2325 145.06537 86828.0
2326 145.07661 796518.0
2327 146.06033 143788.0
2328 146.08401 227348.0
2329 155.04976 327910.0
2330 155.06065 279544.0
2331 156.06877 75745.0
2332 157.05295 67758.0
2333 157.0614 631707.0
2334 157.0762 440265.0
2335 158.06033 63862.0
2336 158.08434 1135306.0
2337 159.06828 1092296.0
2338 159.09198 191557.0
2339 160.07613 68662.0
2340 169.07677 248853.0
2341 170.06049 475510.0
2342 170.0843 65958.0
2343 171.05582 124587.0
2344 171.09184 186652.0
2345 172.07626 63322.0
2346 172.08717 90299.0
2347 173.07166 613565.0
2348 174.07939 186701.0
2349 174.10281 124566.0
2350 183.0555 60224.0
2351 185.0714 282332.0
2352 186.05576 83272.0
2353 186.10275 837404.0
2354 187.08711 307005.0
2355 187.11115 179545.0
2356 188.08208 68182.0
2357 188.09454 56664.0
2358 189.10245 172485.0
2359 197.0715 161124.0
2360 198.07919 265419.0
2361 199.07426 148687.0
2362 199.08707 368116.0
2363 200.08215 638373.0
2364 201.10309 239504.0
2365 202.09793 790032.0
2366 214.09836 4878472.0
2367 215.10576 1548726.0
2368 230.09335 285190.0
2369 231.10078 772223.0
2370 366.14682 271014.0
2371
2372 SCANNUMBER: 1609
2373 PRECURSORTYPE: [M+H]+
2374 IONMODE: Positive
2375 SPECTRUMTYPE: Centroid
2376 FORMULA: C9H6N3OF3
2377 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
2378 INCHI:
2379 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
2380 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2381 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2382 INSTRUMENTTYPE: LC-ESI-Orbitrap
2383 IONIZATION: ESI+
2384 LICENSE: CC BY-NC
2385 COMMENT:
2386 COMPOUND_NAME: Flonicamid
2387 RETENTION_TIME: 1.603478
2388 PRECURSOR_MZ: 230.054
2389 COLLISION_ENERGY:
2390 NUM PEAKS: 22
2391 98.04052 1513015.0
2392 101.01998 130358.0
2393 126.03515 270418.0
2394 128.0309 1130827.0
2395 129.03873 894240.0
2396 134.04785 187862.0
2397 135.03584 106359.0
2398 136.04333 85854.0
2399 140.03102 72212.0
2400 144.02579 576288.0
2401 146.02148 1739781.0
2402 147.02966 723489.0
2403 148.03722 5717933.0
2404 153.04604 178370.0
2405 155.04199 750642.0
2406 156.02586 62411.0
2407 164.03217 431199.0
2408 174.01654 1374723.0
2409 175.0481 152887.0
2410 176.0318 1685318.0
2411 183.0369 1014810.0
2412 203.04269 761411.0
2413
2414 SCANNUMBER: 7721
2415 PRECURSORTYPE: [M+H]+
2416 IONMODE: Positive
2417 SPECTRUMTYPE: Centroid
2418 FORMULA: C21H16N4O5ClF
2419 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
2420 INCHI:
2421 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
2422 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2423 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2424 INSTRUMENTTYPE: LC-ESI-Orbitrap
2425 IONIZATION: ESI+
2426 LICENSE: CC BY-NC
2427 COMMENT:
2428 COMPOUND_NAME: Fluoxastrobin
2429 RETENTION_TIME: 7.061409
2430 PRECURSOR_MZ: 459.0882
2431 COLLISION_ENERGY:
2432 NUM PEAKS: 85
2433 90.03426 262008.0
2434 93.0339 81235.0
2435 95.04953 126363.0
2436 104.04984 132927.0
2437 105.04505 96553.0
2438 106.02911 119639.0
2439 111.04436 132213.0
2440 118.05279 109270.0
2441 119.03689 143696.0
2442 120.04464 501451.0
2443 122.04026 150489.0
2444 129.01041 330269.0
2445 129.04503 292390.0
2446 130.02905 326516.0
2447 130.04021 649052.0
2448 132.04463 118853.0
2449 134.04034 93930.0
2450 138.011 2207225.0
2451 138.99483 184424.0
2452 139.00627 992155.0
2453 144.03229 102927.0
2454 145.04005 956703.0
2455 150.03526 1178492.0
2456 151.00616 106379.0
2457 154.04019 85122.0
2458 157.04028 88434.0
2459 159.036 96008.0
2460 160.02722 141264.0
2461 160.04352 103289.0
2462 161.03488 323066.0
2463 162.03548 140596.0
2464 162.04268 203634.0
2465 162.0554 114359.0
2466 163.00633 194952.0
2467 163.05046 168483.0
2468 164.03441 768408.0
2469 168.00159 464518.0
2470 170.03549 190735.0
2471 175.03069 390492.0
2472 176.0387 156295.0
2473 178.02998 1064297.0
2474 179.00104 397625.0
2475 183.99632 171687.0
2476 188.03847 7591765.0
2477 188.05785 92062.0
2478 189.04591 91704.0
2479 190.04181 129380.0
2480 191.02574 180590.0
2481 202.04166 121581.0
2482 205.04123 347646.0
2483 205.06093 241613.0
2484 214.00674 231209.0
2485 214.0412 97985.0
2486 216.05721 78878.0
2487 218.03612 98376.0
2488 223.00748 102872.0
2489 223.9912 115573.0
2490 225.05933 90781.0
2491 228.04449 112509.0
2492 229.02827 136264.0
2493 230.03622 724472.0
2494 240.04454 142077.0
2495 241.05283 128789.0
2496 244.05261 88750.0
2497 246.0312 274116.0
2498 251.06181 83031.0
2499 252.06947 77596.0
2500 255.03178 103007.0
2501 257.04721 91609.0
2502 266.01273 226670.0
2503 274.06223 117152.0
2504 277.06509 115503.0
2505 278.07285 221625.0
2506 279.05734 137186.0
2507 280.06467 243149.0
2508 304.0531 127719.0
2509 306.0679 3047910.0
2510 313.04251 87383.0
2511 315.03339 303129.0
2512 318.06851 266951.0
2513 331.0636 304000.0
2514 340.02972 444209.0
2515 342.04449 118004.0
2516 367.03973 216560.0
2517 383.03424 104628.0
2518
2519 SCANNUMBER: 3979
2520 PRECURSORTYPE: [M+H]+
2521 IONMODE: Positive
2522 SPECTRUMTYPE: Centroid
2523 FORMULA: C17H16NO2F3
2524 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
2525 INCHI:
2526 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
2527 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2528 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2529 INSTRUMENTTYPE: LC-ESI-Orbitrap
2530 IONIZATION: ESI+
2531 LICENSE: CC BY-NC
2532 COMMENT:
2533 COMPOUND_NAME: Flutolanil
2534 RETENTION_TIME: 6.193638
2535 PRECURSOR_MZ: 324.1214
2536 COLLISION_ENERGY:
2537 NUM PEAKS: 12
2538 111.04436 4020810.0
2539 121.03985 3392917.0
2540 130.02905 2402830.0
2541 145.02599 877135.0
2542 166.06538 168609.0
2543 173.02094 3306207.0
2544 194.0601 203214.0
2545 214.06641 383897.0
2546 222.05511 217155.0
2547 242.05533 161728.0
2548 242.06139 15929322.0
2549 262.06796 878870.0
2550
2551 SCANNUMBER: 3970
2552 PRECURSORTYPE: [M+H]+
2553 IONMODE: Positive
2554 SPECTRUMTYPE: Centroid
2555 FORMULA: C17H19NO4
2556 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
2557 INCHI:
2558 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
2559 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2560 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2561 INSTRUMENTTYPE: LC-ESI-Orbitrap
2562 IONIZATION: ESI+
2563 LICENSE: CC BY-NC
2564 COMMENT:
2565 COMPOUND_NAME: Furalaxyl
2566 RETENTION_TIME: 6.193638
2567 PRECURSOR_MZ: 302.1392
2568 COLLISION_ENERGY:
2569 NUM PEAKS: 1
2570 95.01299 22120298.0
2571
2572 SCANNUMBER: 2732
2573 PRECURSORTYPE: [M+H]+
2574 IONMODE: Positive
2575 SPECTRUMTYPE: Centroid
2576 FORMULA: C14H14N2OCl2
2577 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
2578 INCHI:
2579 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
2580 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2581 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2582 INSTRUMENTTYPE: LC-ESI-Orbitrap
2583 IONIZATION: ESI+
2584 LICENSE: CC BY-NC
2585 COMMENT:
2586 COMPOUND_NAME: Imazalil
2587 RETENTION_TIME: 3.913752
2588 PRECURSOR_MZ: 297.0566
2589 COLLISION_ENERGY:
2590 NUM PEAKS: 17
2591 102.04659 83349.0
2592 109.0761 370634.0
2593 122.99966 169161.0
2594 129.07021 173674.0
2595 137.01562 175055.0
2596 138.02319 151710.0
2597 141.0703 676682.0
2598 149.01559 103927.0
2599 150.02344 201572.0
2600 158.97626 8128112.0
2601 164.03893 173925.0
2602 172.99223 1736974.0
2603 175.03131 122074.0
2604 176.0387 901695.0
2605 186.97179 139839.0
2606 200.98682 142186.0
2607 255.00883 411510.0
2608
2609 SCANNUMBER: 2109
2610 PRECURSORTYPE: [M+H]+
2611 IONMODE: Positive
2612 SPECTRUMTYPE: Centroid
2613 FORMULA: C9H10N5O2Cl
2614 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
2615 INCHI:
2616 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
2617 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2618 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2619 INSTRUMENTTYPE: LC-ESI-Orbitrap
2620 IONIZATION: ESI+
2621 LICENSE: CC BY-NC
2622 COMMENT:
2623 COMPOUND_NAME: Imidacloprid
2624 RETENTION_TIME: 3.079668
2625 PRECURSOR_MZ: 256.0602
2626 COLLISION_ENERGY:
2627 NUM PEAKS: 36
2628 99.05553 45726.0
2629 105.04505 49039.0
2630 106.06546 54345.0
2631 107.06065 64812.0
2632 113.00283 42520.0
2633 119.04804 44604.0
2634 119.06059 69901.0
2635 120.05593 48869.0
2636 126.01085 269914.0
2637 127.01869 53555.0
2638 128.02625 263416.0
2639 131.06062 65155.0
2640 132.05562 39478.0
2641 133.06364 158210.0
2642 133.076 126641.0
2643 134.07159 138270.0
2644 141.02173 133666.0
2645 146.05891 66316.0
2646 146.0717 317182.0
2647 147.06651 418911.0
2648 148.08702 165957.0
2649 158.07153 211685.0
2650 159.06667 39062.0
2651 159.07906 265140.0
2652 166.01717 43422.0
2653 167.03738 137027.0
2654 173.08266 507123.0
2655 174.09048 481291.0
2656 175.09782 2784924.0
2657 180.03256 49532.0
2658 181.02791 160573.0
2659 191.09306 100802.0
2660 194.04849 73037.0
2661 208.05171 91411.0
2662 209.05724 1316587.0
2663 209.05885 3531093.0
2664
2665 SCANNUMBER: 7168
2666 PRECURSORTYPE: [M+H]+
2667 IONMODE: Positive
2668 SPECTRUMTYPE: Centroid
2669 FORMULA: C23H22NO4Cl
2670 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
2671 INCHI:
2672 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
2673 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2674 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2675 INSTRUMENTTYPE: LC-ESI-Orbitrap
2676 IONIZATION: ESI+
2677 LICENSE: CC BY-NC
2678 COMMENT:
2679 COMPOUND_NAME: Mandipropamid
2680 RETENTION_TIME: 6.964275
2681 PRECURSOR_MZ: 412.1314
2682 COLLISION_ENERGY:
2683 NUM PEAKS: 5
2684 204.10207 530532.0
2685 328.11053 16472820.0
2686 356.10495 7175862.0
2687 412.04471 215694.0
2688 412.13226 2828841.0
2689
2690 SCANNUMBER: 7089
2691 PRECURSORTYPE: [M+H]+
2692 IONMODE: Positive
2693 SPECTRUMTYPE: Centroid
2694 FORMULA: C14H13N3
2695 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
2696 INCHI:
2697 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
2698 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2699 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2700 INSTRUMENTTYPE: LC-ESI-Orbitrap
2701 IONIZATION: ESI+
2702 LICENSE: CC BY-NC
2703 COMMENT:
2704 COMPOUND_NAME: Mepanipyrim
2705 RETENTION_TIME: 6.936112
2706 PRECURSOR_MZ: 224.1185
2707 COLLISION_ENERGY:
2708 NUM PEAKS: 102
2709 89.03882 517274.0
2710 90.03403 2492239.0
2711 91.04182 279822.0
2712 91.05441 689902.0
2713 92.0498 1156467.0
2714 93.0575 1581720.0
2715 94.04169 907699.0
2716 94.06544 4247548.0
2717 95.04928 7648441.0
2718 96.04461 836099.0
2719 104.04984 9863130.0
2720 105.04505 4799141.0
2721 105.05748 280682.0
2722 106.05285 481449.0
2723 106.06546 21345988.0
2724 107.06065 1636304.0
2725 107.07314 792818.0
2726 115.05464 3041902.0
2727 116.0497 1214108.0
2728 117.0574 623912.0
2729 118.05279 352181.0
2730 118.06553 2089902.0
2731 119.06059 6016274.0
2732 121.07632 4716914.0
2733 122.06017 546355.0
2734 124.07606 570495.0
2735 128.04958 351035.0
2736 128.06239 268794.0
2737 129.04503 342815.0
2738 129.05762 223642.0
2739 129.07021 809903.0
2740 130.04021 505143.0
2741 130.05293 226615.0
2742 130.06528 631733.0
2743 131.06062 6745162.0
2744 132.06825 1922003.0
2745 139.05466 759207.0
2746 139.08679 888214.0
2747 140.0497 2660486.0
2748 141.05769 432867.0
2749 142.06525 4535240.0
2750 143.06068 6551342.0
2751 143.07307 827696.0
2752 146.06033 239932.0
2753 146.0717 582762.0
2754 147.07945 1981982.0
2755 149.07127 472905.0
2756 152.06248 907036.0
2757 153.06992 747588.0
2758 154.06532 634466.0
2759 155.06065 477098.0
2760 156.06825 343240.0
2761 156.08081 938982.0
2762 157.0762 689823.0
2763 157.08888 215289.0
2764 158.08434 241364.0
2765 159.09198 967686.0
2766 160.07613 1334605.0
2767 165.05745 274138.0
2768 166.06538 1659086.0
2769 167.06058 783829.0
2770 167.07332 1978108.0
2771 168.06824 5290008.0
2772 168.08109 220063.0
2773 169.06438 286507.0
2774 169.07619 592750.0
2775 170.0968 225887.0
2776 178.06569 490619.0
2777 179.06082 272597.0
2778 179.07304 1573880.0
2779 180.08119 4503916.0
2780 181.07629 4276790.0
2781 181.08871 558180.0
2782 182.08427 8178091.0
2783 182.09682 299282.0
2784 183.07944 1118528.0
2785 183.09206 3652070.0
2786 184.08746 3084619.0
2787 184.09952 366883.0
2788 185.0714 378043.0
2789 190.06572 671329.0
2790 191.06046 256444.0
2791 191.07323 287427.0
2792 192.06876 5238670.0
2793 193.07642 340761.0
2794 194.0717 335171.0
2795 194.08405 455850.0
2796 195.09225 1664615.0
2797 196.0995 1003846.0
2798 197.09528 319437.0
2799 197.10789 734438.0
2800 205.07669 7605397.0
2801 206.08452 12079029.0
2802 207.0798 627312.0
2803 207.0918 5892684.0
2804 208.08714 6327165.0
2805 208.09923 895713.0
2806 209.09537 7619410.0
2807 221.09558 532629.0
2808 222.10307 5281894.0
2809 223.11121 2054946.0
2810 224.119 13923746.0
2811
2812 SCANNUMBER: 1471
2813 PRECURSORTYPE: [M+H]+
2814 IONMODE: Positive
2815 SPECTRUMTYPE: Centroid
2816 FORMULA: C7H14N4O3
2817 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
2818 INCHI:
2819 SMILES: CN=C(NN(=O)=O)NCC1COCC1
2820 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2821 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2822 INSTRUMENTTYPE: LC-ESI-Orbitrap
2823 IONIZATION: ESI+
2824 LICENSE: CC BY-NC
2825 COMMENT:
2826 COMPOUND_NAME: Dinotefuran
2827 RETENTION_TIME: 1.502809
2828 PRECURSOR_MZ: 203.1141
2829 COLLISION_ENERGY:
2830 NUM PEAKS: 13
2831 87.07939 212770.0
2832 100.0872 147065.0
2833 101.09495 14292.0
2834 112.08705 103076.0
2835 113.09509 522233.0
2836 114.10273 536607.0
2837 127.11057 50518.0
2838 128.11842 69200.0
2839 129.08989 1106553.0
2840 129.12611 128089.0
2841 157.12112 345152.0
2842 173.11627 46987.0
2843 203.11415 399504.0
2844
2845 SCANNUMBER: 8648
2846 PRECURSORTYPE: [M+H]+
2847 IONMODE: Positive
2848 SPECTRUMTYPE: Centroid
2849 FORMULA: C24H16N4O2F6
2850 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
2851 INCHI:
2852 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
2853 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2854 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2855 INSTRUMENTTYPE: LC-ESI-Orbitrap
2856 IONIZATION: ESI+
2857 LICENSE: CC BY-NC
2858 COMMENT:
2859 COMPOUND_NAME: Metaflumizone
2860 RETENTION_TIME: 7.19479
2861 PRECURSOR_MZ: 507.1251
2862 COLLISION_ENERGY:
2863 NUM PEAKS: 33
2864 89.03882 112603.0
2865 92.0498 159120.0
2866 93.0575 96261.0
2867 110.06045 137716.0
2868 116.0497 2188022.0
2869 128.04958 82526.0
2870 159.04192 72170.0
2871 171.04201 111513.0
2872 174.05289 67561.0
2873 176.03242 127986.0
2874 177.04025 145377.0
2875 178.04784 4081576.0
2876 190.065 44917.0
2877 191.07323 105042.0
2878 204.02695 55744.0
2879 218.08452 1276107.0
2880 219.09236 53088.0
2881 220.05638 42611.0
2882 221.05324 329863.0
2883 233.05731 59799.0
2884 238.06659 64784.0
2885 240.06252 447032.0
2886 245.07082 222043.0
2887 247.06392 273902.0
2888 247.06705 1414469.0
2889 260.0687 348712.0
2890 267.07318 2569566.0
2891 273.06406 84541.0
2892 273.07617 78440.0
2893 286.07156 143270.0
2894 287.07932 2154516.0
2895 288.0871 575359.0
2896 330.08609 207585.0
2897
2898 SCANNUMBER: 3592
2899 PRECURSORTYPE: [M+H]+
2900 IONMODE: Positive
2901 SPECTRUMTYPE: Centroid
2902 FORMULA: C15H21NO4
2903 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
2904 INCHI:
2905 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
2906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2908 INSTRUMENTTYPE: LC-ESI-Orbitrap
2909 IONIZATION: ESI+
2910 LICENSE: CC BY-NC
2911 COMMENT:
2912 COMPOUND_NAME: Metalaxyl
2913 RETENTION_TIME: 5.550616
2914 PRECURSOR_MZ: 280.1547
2915 COLLISION_ENERGY:
2916 NUM PEAKS: 24
2917 91.05441 81742.0
2918 105.06991 446715.0
2919 117.0574 85397.0
2920 118.06519 181419.0
2921 119.0857 203031.0
2922 120.081 86040.0
2923 121.08883 168662.0
2924 130.06528 459915.0
2925 131.0731 294735.0
2926 132.08089 1629425.0
2927 133.08878 1053467.0
2928 134.09659 2186175.0
2929 144.08099 390383.0
2930 145.08881 2412390.0
2931 146.09682 729220.0
2932 147.10434 123350.0
2933 148.11217 2255058.0
2934 150.09151 223495.0
2935 158.0966 105904.0
2936 160.11201 8036024.0
2937 162.12798 1800051.0
2938 164.10716 139534.0
2939 192.13879 614235.0
2940 220.13348 136200.0
2941
2942 SCANNUMBER: 4181
2943 PRECURSORTYPE: [M+H]+
2944 IONMODE: Positive
2945 SPECTRUMTYPE: Centroid
2946 FORMULA: C15H17N4Cl
2947 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
2948 INCHI:
2949 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
2950 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2951 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2952 INSTRUMENTTYPE: LC-ESI-Orbitrap
2953 IONIZATION: ESI+
2954 LICENSE: CC BY-NC
2955 COMMENT:
2956 COMPOUND_NAME: Myclobutanil
2957 RETENTION_TIME: 6.259462
2958 PRECURSOR_MZ: 289.1221
2959 COLLISION_ENERGY:
2960 NUM PEAKS: 18
2961 89.03882 46919.0
2962 98.99973 29039.0
2963 115.05431 84807.0
2964 116.06212 93918.0
2965 125.01308 47666.0
2966 125.01533 2894088.0
2967 128.04958 45144.0
2968 130.06528 66651.0
2969 137.01562 42490.0
2970 149.01559 47429.0
2971 150.0106 90969.0
2972 151.03107 531808.0
2973 153.06992 32172.0
2974 164.02652 222253.0
2975 166.04185 38601.0
2976 168.09337 31175.0
2977 175.03131 41390.0
2978 178.04208 93247.0
2979
2980 SCANNUMBER: 3029
2981 PRECURSORTYPE: [M+H]+
2982 IONMODE: Positive
2983 SPECTRUMTYPE: Centroid
2984 FORMULA: C14H18N2O4
2985 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
2986 INCHI:
2987 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
2988 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2989 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2990 INSTRUMENTTYPE: LC-ESI-Orbitrap
2991 IONIZATION: ESI+
2992 LICENSE: CC BY-NC
2993 COMMENT:
2994 COMPOUND_NAME: Oxadixyl
2995 RETENTION_TIME: 4.402048
2996 PRECURSOR_MZ: 279.1344
2997 COLLISION_ENERGY:
2998 NUM PEAKS: 7
2999 102.05517 448694.0
3000 132.08089 139055.0
3001 133.08878 111093.0
3002 160.07613 49235.0
3003 192.10234 94587.0
3004 219.11325 4470994.0
3005 279.13367 216370.0
3006
3007 SCANNUMBER: 7968
3008 PRECURSORTYPE: [M+H]+
3009 IONMODE: Positive
3010 SPECTRUMTYPE: Centroid
3011 FORMULA: C15H16N3O2Cl3
3012 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
3013 INCHI:
3014 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
3015 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3016 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3017 INSTRUMENTTYPE: LC-ESI-Orbitrap
3018 IONIZATION: ESI+
3019 LICENSE: CC BY-NC
3020 COMMENT:
3021 COMPOUND_NAME: Prochloraz
3022 RETENTION_TIME: 7.089308
3023 PRECURSOR_MZ: 376.0388
3024 COLLISION_ENERGY:
3025 NUM PEAKS: 3
3026 265.95453 2776909.0
3027 308.00125 53942956.0
3028 376.03964 3704219.0
3029
3030 SCANNUMBER: 2214
3031 PRECURSORTYPE: [M+H]+
3032 IONMODE: Positive
3033 SPECTRUMTYPE: Centroid
3034 FORMULA: C10H19N5O
3035 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
3036 INCHI:
3037 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
3038 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3039 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3040 INSTRUMENTTYPE: LC-ESI-Orbitrap
3041 IONIZATION: ESI+
3042 LICENSE: CC BY-NC
3043 COMMENT:
3044 COMPOUND_NAME: Prometon_1
3045 RETENTION_TIME: 3.185351
3046 PRECURSOR_MZ: 226.1667
3047 COLLISION_ENERGY:
3048 NUM PEAKS: 16
3049 85.05116 254026.0
3050 85.07622 1248785.0
3051 86.03511 7693232.0
3052 96.05572 2045746.0
3053 97.03974 2776563.0
3054 99.06665 1175450.0
3055 100.05066 9824308.0
3056 110.04619 496522.0
3057 110.0716 223643.0
3058 114.06643 4195590.0
3059 128.08185 3094754.0
3060 138.07761 783556.0
3061 142.07253 19868644.0
3062 168.0881 278497.0
3063 170.10394 12296676.0
3064 184.11964 1858746.0
3065
3066 SCANNUMBER: 2376
3067 PRECURSORTYPE: [M+H]+
3068 IONMODE: Positive
3069 SPECTRUMTYPE: Centroid
3070 FORMULA: C10H19N5O
3071 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
3072 INCHI:
3073 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
3074 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3075 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3076 INSTRUMENTTYPE: LC-ESI-Orbitrap
3077 IONIZATION: ESI+
3078 LICENSE: CC BY-NC
3079 COMMENT:
3080 COMPOUND_NAME: Prometon_2
3081 RETENTION_TIME: 3.288845
3082 PRECURSOR_MZ: 226.1663
3083 COLLISION_ENERGY:
3084 NUM PEAKS: 22
3085 85.05116 203704.0
3086 85.07622 1795800.0
3087 86.03511 4360152.0
3088 96.05572 3992152.0
3089 97.03974 3296917.0
3090 99.06665 489124.0
3091 100.05066 11922340.0
3092 110.04619 311190.0
3093 110.0716 143123.0
3094 113.0825 152844.0
3095 114.06643 5615716.0
3096 125.0461 170765.0
3097 127.09787 169642.0
3098 128.08185 4145137.0
3099 129.0112 167032.0
3100 138.07761 953215.0
3101 142.07253 8482599.0
3102 153.07755 208846.0
3103 168.0881 343548.0
3104 170.10394 12923365.0
3105 184.11964 137608.0
3106 226.16615 243943.0
3107
3108 SCANNUMBER: 1328
3109 PRECURSORTYPE: [M+H]+
3110 IONMODE: Positive
3111 SPECTRUMTYPE: Centroid
3112 FORMULA: C10H11N5O
3113 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
3114 INCHI:
3115 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
3116 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3117 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3118 INSTRUMENTTYPE: LC-ESI-Orbitrap
3119 IONIZATION: ESI+
3120 LICENSE: CC BY-NC
3121 COMMENT:
3122 COMPOUND_NAME: Pymetrozine
3123 RETENTION_TIME: 1.373368
3124 PRECURSOR_MZ: 218.1044
3125 COLLISION_ENERGY:
3126 NUM PEAKS: 2
3127 96.04461 383408.0
3128 105.04506 15166273.0
3129
3130 SCANNUMBER: 3243
3131 PRECURSORTYPE: [M+H]+
3132 IONMODE: Positive
3133 SPECTRUMTYPE: Centroid
3134 FORMULA: C13H15NO2
3135 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
3136 INCHI:
3137 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
3138 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3139 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3140 INSTRUMENTTYPE: LC-ESI-Orbitrap
3141 IONIZATION: ESI+
3142 LICENSE: CC BY-NC
3143 COMMENT:
3144 COMPOUND_NAME: Pyracarbolid
3145 RETENTION_TIME: 4.72542
3146 PRECURSOR_MZ: 218.1182
3147 COLLISION_ENERGY:
3148 NUM PEAKS: 8
3149 92.04956 222486.0
3150 95.04928 559755.0
3151 97.02871 2882447.0
3152 97.06489 514552.0
3153 105.04477 279492.0
3154 107.04936 2653095.0
3155 115.03907 949155.0
3156 125.05998 14590636.0
3157
3158 SCANNUMBER: 3684
3159 PRECURSORTYPE: [M+H]+
3160 IONMODE: Positive
3161 SPECTRUMTYPE: Centroid
3162 FORMULA: C12H13N3
3163 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
3164 INCHI:
3165 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
3166 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3167 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3168 INSTRUMENTTYPE: LC-ESI-Orbitrap
3169 IONIZATION: ESI+
3170 LICENSE: CC BY-NC
3171 COMMENT:
3172 COMPOUND_NAME: Pyrimethanil
3173 RETENTION_TIME: 5.598423
3174 PRECURSOR_MZ: 200.1186
3175 COLLISION_ENERGY:
3176 NUM PEAKS: 43
3177 91.05441 269141.0
3178 92.0498 1006183.0
3179 93.0575 798806.0
3180 95.04928 864623.0
3181 105.04505 538940.0
3182 107.06065 6806452.0
3183 115.05464 651194.0
3184 116.0497 189558.0
3185 117.0574 297627.0
3186 118.05279 470418.0
3187 118.06519 941436.0
3188 119.06059 1862863.0
3189 125.07124 2658422.0
3190 129.07021 373721.0
3191 131.06062 510426.0
3192 132.08089 163131.0
3193 139.05466 180641.0
3194 140.0497 332716.0
3195 141.05769 348146.0
3196 142.06525 1271766.0
3197 143.06068 2584610.0
3198 143.07307 643411.0
3199 154.06532 150404.0
3200 155.06065 150810.0
3201 156.06825 358067.0
3202 156.08081 843618.0
3203 158.08434 235445.0
3204 158.0966 250403.0
3205 159.09198 1057014.0
3206 166.06538 692025.0
3207 167.07332 885398.0
3208 168.06824 6869380.0
3209 173.10771 334158.0
3210 173.50755 193551.0
3211 181.07629 2021052.0
3212 182.08163 471666.0
3213 182.08427 7602030.0
3214 183.09206 8147444.0
3215 184.08679 232595.0
3216 185.09505 609372.0
3217 198.10313 499158.0
3218 199.11044 154902.0
3219 200.11862 13352280.0
3220
3221 SCANNUMBER: 10159
3222 PRECURSORTYPE: [M+H]+
3223 IONMODE: Positive
3224 SPECTRUMTYPE: Centroid
3225 FORMULA: C20H19NO3
3226 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
3227 INCHI:
3228 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
3229 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3230 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3231 INSTRUMENTTYPE: LC-ESI-Orbitrap
3232 IONIZATION: ESI+
3233 LICENSE: CC BY-NC
3234 COMMENT:
3235 COMPOUND_NAME: Pyriproxyfen
3236 RETENTION_TIME: 7.483148
3237 PRECURSOR_MZ: 322.1441
3238 COLLISION_ENERGY:
3239 NUM PEAKS: 21
3240 91.05465 1995486.0
3241 95.04953 2794273.0
3242 96.04461 57722984.0
3243 105.04505 1487815.0
3244 105.0702 2138528.0
3245 115.05464 2166874.0
3246 119.04944 13154060.0
3247 128.06239 2789226.0
3248 129.07021 18069414.0
3249 133.06531 2250340.0
3250 134.07285 5007071.0
3251 141.07028 4802710.0
3252 153.07043 578116.0
3253 155.06065 601649.0
3254 157.06509 3489445.0
3255 170.07298 834102.0
3256 181.06517 682957.0
3257 185.05991 13867037.0
3258 186.06801 602621.0
3259 194.07315 653455.0
3260 199.07576 804230.0
3261
3262 SCANNUMBER: 5448
3263 PRECURSORTYPE: [M+H]+
3264 IONMODE: Positive
3265 SPECTRUMTYPE: Centroid
3266 FORMULA: C17H19NO2
3267 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
3268 INCHI:
3269 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
3270 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3271 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3272 INSTRUMENTTYPE: LC-ESI-Orbitrap
3273 IONIZATION: ESI+
3274 LICENSE: CC BY-NC
3275 COMMENT:
3276 COMPOUND_NAME: Mepronil
3277 RETENTION_TIME: 6.63015
3278 PRECURSOR_MZ: 270.1492
3279 COLLISION_ENERGY:
3280 NUM PEAKS: 8
3281 91.05465 4818532.0
3282 107.04936 268915.0
3283 108.0449 232011.0
3284 109.0651 1528311.0
3285 111.04436 177960.0
3286 119.04979 16405699.0
3287 119.0592 353581.0
3288 136.03949 166339.0
3289
3290 SCANNUMBER: 3190
3291 PRECURSORTYPE: [M+H]+
3292 IONMODE: Positive
3293 SPECTRUMTYPE: Centroid
3294 FORMULA: C18H35NO2
3295 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
3296 INCHI:
3297 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
3298 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3299 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3300 INSTRUMENTTYPE: LC-ESI-Orbitrap
3301 IONIZATION: ESI+
3302 LICENSE: CC BY-NC
3303 COMMENT:
3304 COMPOUND_NAME: Spiroxamine_2
3305 RETENTION_TIME: 4.628222
3306 PRECURSOR_MZ: 298.2747
3307 COLLISION_ENERGY:
3308 NUM PEAKS: 4
3309 100.11219 10585697.0
3310 102.09142 415934.0
3311 126.12786 286929.0
3312 144.13857 10367585.0
3313
3314 SCANNUMBER: 8797
3315 PRECURSORTYPE: [M+H]+
3316 IONMODE: Positive
3317 SPECTRUMTYPE: Centroid
3318 FORMULA: C18H24N3OCl
3319 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
3320 INCHI:
3321 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
3322 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3323 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3324 INSTRUMENTTYPE: LC-ESI-Orbitrap
3325 IONIZATION: ESI+
3326 LICENSE: CC BY-NC
3327 COMMENT:
3328 COMPOUND_NAME: Tebufenpyrad
3329 RETENTION_TIME: 7.223254
3330 PRECURSOR_MZ: 334.1692
3331 COLLISION_ENERGY:
3332 NUM PEAKS: 17
3333 90.01088 682936.0
3334 91.05441 694638.0
3335 105.0702 2926113.0
3336 107.08593 482744.0
3337 117.02172 17275010.0
3338 117.06997 1213127.0
3339 119.0857 4335492.0
3340 130.02946 271510.0
3341 131.08559 179894.0
3342 132.09351 4494128.0
3343 145.05318 15327344.0
3344 145.10149 224176.0
3345 147.11679 8812113.0
3346 171.03239 1499108.0
3347 188.05853 456215.0
3348 200.05861 396435.0
3349 334.16821 933979.0
3350
3351 SCANNUMBER: 2214
3352 PRECURSORTYPE: [M+H]+
3353 IONMODE: Positive
3354 SPECTRUMTYPE: Centroid
3355 FORMULA: C10H19N5O
3356 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
3357 INCHI:
3358 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
3359 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3360 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3361 INSTRUMENTTYPE: LC-ESI-Orbitrap
3362 IONIZATION: ESI+
3363 LICENSE: CC BY-NC
3364 COMMENT:
3365 COMPOUND_NAME: Terbumeton_1
3366 RETENTION_TIME: 3.185351
3367 PRECURSOR_MZ: 226.1667
3368 COLLISION_ENERGY:
3369 NUM PEAKS: 16
3370 85.05116 254026.0
3371 85.07622 1248785.0
3372 86.03511 7693232.0
3373 96.05572 2045746.0
3374 97.03974 2776563.0
3375 99.06665 1175450.0
3376 100.05066 9824308.0
3377 110.04619 496522.0
3378 110.0716 223643.0
3379 114.06643 4195590.0
3380 128.08185 3094754.0
3381 138.07761 783556.0
3382 142.07253 19868644.0
3383 168.0881 278497.0
3384 170.10394 12296676.0
3385 184.11964 1858746.0
3386
3387 SCANNUMBER: 2376
3388 PRECURSORTYPE: [M+H]+
3389 IONMODE: Positive
3390 SPECTRUMTYPE: Centroid
3391 FORMULA: C10H19N5O
3392 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
3393 INCHI:
3394 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
3395 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3396 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3397 INSTRUMENTTYPE: LC-ESI-Orbitrap
3398 IONIZATION: ESI+
3399 LICENSE: CC BY-NC
3400 COMMENT:
3401 COMPOUND_NAME: Terbumeton_2
3402 RETENTION_TIME: 3.288845
3403 PRECURSOR_MZ: 226.1663
3404 COLLISION_ENERGY:
3405 NUM PEAKS: 22
3406 85.05116 203704.0
3407 85.07622 1795800.0
3408 86.03511 4360152.0
3409 96.05572 3992152.0
3410 97.03974 3296917.0
3411 99.06665 489124.0
3412 100.05066 11922340.0
3413 110.04619 311190.0
3414 110.0716 143123.0
3415 113.0825 152844.0
3416 114.06643 5615716.0
3417 125.0461 170765.0
3418 127.09787 169642.0
3419 128.08185 4145137.0
3420 129.0112 167032.0
3421 138.07761 953215.0
3422 142.07253 8482599.0
3423 153.07755 208846.0
3424 168.0881 343548.0
3425 170.10394 12923365.0
3426 184.11964 137608.0
3427 226.16615 243943.0
3428
3429 SCANNUMBER: 4753
3430 PRECURSORTYPE: [M+H]+
3431 IONMODE: Positive
3432 SPECTRUMTYPE: Centroid
3433 FORMULA: C14H16N3O2Cl
3434 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
3435 INCHI:
3436 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
3437 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3438 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3439 INSTRUMENTTYPE: LC-ESI-Orbitrap
3440 IONIZATION: ESI+
3441 LICENSE: CC BY-NC
3442 COMMENT:
3443 COMPOUND_NAME: Triadimefon
3444 RETENTION_TIME: 6.495691
3445 PRECURSOR_MZ: 294.101
3446 COLLISION_ENERGY:
3447 NUM PEAKS: 34
3448 91.05441 220380.0
3449 93.03366 110759.0
3450 94.04145 226678.0
3451 95.04928 293143.0
3452 98.99973 2161492.0
3453 103.03109 47635.0
3454 105.04505 158971.0
3455 107.04936 77343.0
3456 109.0651 56624.0
3457 110.03504 91263.0
3458 110.99978 78358.0
3459 111.04436 239293.0
3460 113.0154 1133437.0
3461 119.04944 129126.0
3462 119.06059 60561.0
3463 120.05734 170448.0
3464 121.03985 123630.0
3465 125.01533 88037.0
3466 126.99488 4331208.0
3467 127.03099 234800.0
3468 129.01041 2984985.0
3469 133.10155 53571.0
3470 137.01562 52817.0
3471 139.00583 1903109.0
3472 141.0105 4051184.0
3473 146.07265 75724.0
3474 147.08089 154110.0
3475 155.02592 1609516.0
3476 159.02092 270169.0
3477 161.09631 105167.0
3478 173.50877 58953.0
3479 175.07544 124355.0
3480 190.09877 46793.0
3481 197.073 124633.0
3482
3483 SCANNUMBER: 8085
3484 PRECURSORTYPE: [M+H]+
3485 IONMODE: Positive
3486 SPECTRUMTYPE: Centroid
3487 FORMULA: C20H19N2O4F3
3488 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
3489 INCHI:
3490 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
3491 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3492 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3493 INSTRUMENTTYPE: LC-ESI-Orbitrap
3494 IONIZATION: ESI+
3495 LICENSE: CC BY-NC
3496 COMMENT:
3497 COMPOUND_NAME: Trifloxystrobin
3498 RETENTION_TIME: 7.117416
3499 PRECURSOR_MZ: 409.1378
3500 COLLISION_ENERGY:
3501 NUM PEAKS: 20
3502 89.03905 311273.0
3503 91.05465 552137.0
3504 105.07049 281496.0
3505 116.05004 3644672.0
3506 117.05774 1059431.0
3507 118.06553 996646.0
3508 119.04944 261371.0
3509 130.06567 752094.0
3510 131.07352 3968814.0
3511 132.04504 549533.0
3512 132.08128 1313192.0
3513 134.06033 476020.0
3514 145.02644 9201794.0
3515 146.06033 1786913.0
3516 147.06844 435652.0
3517 161.0475 625467.0
3518 163.03706 449951.0
3519 173.03255 3885334.0
3520 186.05302 16153518.0
3521 206.08214 362046.0
3522
3523 SCANNUMBER: 7511
3524 PRECURSORTYPE: [M+H]+
3525 IONMODE: Positive
3526 SPECTRUMTYPE: Centroid
3527 FORMULA: C14H16Cl3NO2
3528 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
3529 INCHI:
3530 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
3531 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3532 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3533 INSTRUMENTTYPE: LC-ESI-Orbitrap
3534 IONIZATION: ESI+
3535 LICENSE: CC BY-NC
3536 COMMENT:
3537 COMPOUND_NAME: Zoxamide
3538 RETENTION_TIME: 7.042906
3539 PRECURSOR_MZ: 336.0327
3540 COLLISION_ENERGY:
3541 NUM PEAKS: 7
3542 122.99966 189624.0
3543 158.97681 2350836.0
3544 160.99211 84080.0
3545 176.98717 132424.0
3546 186.97179 7551578.0
3547 186.98138 1310863.0
3548 203.99802 105210.0
3549
3550 SCANNUMBER: 10658
3551 PRECURSORTYPE: [M+H]+
3552 IONMODE: Positive
3553 SPECTRUMTYPE: Centroid
3554 FORMULA: C15H8NOCl2F
3555 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
3556 INCHI:
3557 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
3558 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3559 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3560 INSTRUMENTTYPE: LC-ESI-Orbitrap
3561 IONIZATION: ESI+
3562 LICENSE: CC BY-NC
3563 COMMENT:
3564 COMPOUND_NAME: Quinoxyfen
3565 RETENTION_TIME: 7.693292
3566 PRECURSOR_MZ: 308.0046
3567 COLLISION_ENERGY:
3568 NUM PEAKS: 28
3569 113.04024 951160.0
3570 123.00003 519051.0
3571 123.03591 2234640.0
3572 133.05254 505534.0
3573 150.01109 1173838.0
3574 162.01112 4388227.0
3575 168.02145 1536952.0
3576 178.01723 957090.0
3577 183.97221 586345.0
3578 184.97952 1042789.0
3579 196.98022 34758736.0
3580 209.06372 991608.0
3581 210.0717 743797.0
3582 212.97452 543051.0
3583 213.98238 16892596.0
3584 217.02182 350576.0
3585 219.02536 368183.0
3586 225.03487 908834.0
3587 237.05934 2476225.0
3588 238.06659 390133.0
3589 244.03317 3467599.0
3590 245.04095 5069296.0
3591 253.02917 653474.0
3592 254.03786 417640.0
3593 272.02798 14312807.0
3594 280.00934 1380984.0
3595 287.99789 1053238.0
3596 308.00415 16622164.0
3597
3598 SCANNUMBER: 10564
3599 PRECURSORTYPE: [M+H]+
3600 IONMODE: Positive
3601 SPECTRUMTYPE: Centroid
3602 FORMULA: C23H22O6
3603 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
3604 INCHI:
3605 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
3606 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3607 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3608 INSTRUMENTTYPE: LC-ESI-Orbitrap
3609 IONIZATION: ESI+
3610 LICENSE: CC BY-NC
3611 COMMENT:
3612 COMPOUND_NAME: Rotenone
3613 RETENTION_TIME: 7.674882
3614 PRECURSOR_MZ: 395.1498
3615 COLLISION_ENERGY:
3616 NUM PEAKS: 118
3617 91.05441 20240.0
3618 94.04169 8976.0
3619 95.04953 15733.0
3620 96.05724 5644.0
3621 103.05439 9409.0
3622 105.04505 12948.0
3623 105.0702 18947.0
3624 107.04936 14407.0
3625 108.05726 28276.0
3626 109.0651 27746.0
3627 115.05464 7748.0
3628 118.04178 6690.0
3629 119.04944 11358.0
3630 119.0857 16350.0
3631 121.06523 31422.0
3632 122.03665 11422.0
3633 123.04434 5563.0
3634 124.05232 66924.0
3635 125.05998 10770.0
3636 128.06239 12472.0
3637 129.07021 21798.0
3638 131.04935 9618.0
3639 132.05725 6374.0
3640 133.02864 9569.0
3641 133.06488 59218.0
3642 135.04427 48791.0
3643 135.08092 12734.0
3644 136.05228 31669.0
3645 137.05997 22461.0
3646 139.07579 190263.0
3647 141.07028 6275.0
3648 142.07797 14608.0
3649 143.08594 13615.0
3650 144.05733 5067.0
3651 145.0649 8486.0
3652 147.04451 61525.0
3653 147.08089 94625.0
3654 148.0522 39063.0
3655 149.02341 19610.0
3656 149.06003 21143.0
3657 150.06783 16274.0
3658 151.03905 10391.0
3659 151.07541 203001.0
3660 152.04688 7942.0
3661 152.06248 13044.0
3662 153.05467 9160.0
3663 155.0705 50109.0
3664 155.08604 5247.0
3665 157.06509 11481.0
3666 157.10156 7250.0
3667 159.0446 58047.0
3668 160.05222 12860.0
3669 161.02338 80194.0
3670 161.0601 108267.0
3671 161.09631 10911.0
3672 162.0676 99660.0
3673 163.03929 24087.0
3674 163.07561 12092.0
3675 164.04738 8000.0
3676 165.05518 11042.0
3677 165.06599 31937.0
3678 165.09103 67666.0
3679 167.03391 16070.0
3680 167.07042 68033.0
3681 167.08607 14650.0
3682 169.06497 20549.0
3683 170.07298 47466.0
3684 171.0444 8000.0
3685 171.08104 35499.0
3686 173.06004 17137.0
3687 174.06767 6932.0
3688 175.03938 17059.0
3689 175.07544 21766.0
3690 176.04684 21189.0
3691 177.05479 232262.0
3692 178.05867 5911.0
3693 178.0625 25475.0
3694 179.07047 162479.0
3695 181.04948 12121.0
3696 183.08076 4979.0
3697 185.05991 48654.0
3698 185.09641 26209.0
3699 187.03905 10827.0
3700 188.04747 5292.0
3701 189.05499 13091.0
3702 189.09126 53174.0
3703 191.07039 460509.0
3704 192.07661 134602.0
3705 192.07805 420800.0
3706 193.04977 5384.0
3707 193.0865 52606.0
3708 195.08057 343831.0
3709 197.05963 10859.0
3710 198.06796 244073.0
3711 199.07576 11375.0
3712 201.09085 5454.0
3713 203.07065 271508.0
3714 205.0499 11121.0
3715 211.07547 11767.0
3716 213.05545 8031.0
3717 213.09134 496635.0
3718 219.06538 18652.0
3719 220.07301 15899.0
3720 223.07542 20667.0
3721 226.06303 9493.0
3722 229.08595 8069.0
3723 241.08595 34858.0
3724 309.07611 9652.0
3725 319.09708 7916.0
3726 321.11215 19786.0
3727 331.09756 10399.0
3728 333.11328 6140.0
3729 334.08463 6723.0
3730 335.12769 6532.0
3731 337.1073 11225.0
3732 347.091 7782.0
3733 349.10764 9303.0
3734 377.13797 5836.0
3735
3736 SCANNUMBER: 2214
3737 PRECURSORTYPE: [M+H]+
3738 IONMODE: Positive
3739 SPECTRUMTYPE: Centroid
3740 FORMULA: C10H19N5O
3741 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
3742 INCHI:
3743 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
3744 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3745 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3746 INSTRUMENTTYPE: LC-ESI-Orbitrap
3747 IONIZATION: ESI+
3748 LICENSE: CC BY-NC
3749 COMMENT:
3750 COMPOUND_NAME: Secbumeton_1
3751 RETENTION_TIME: 3.185351
3752 PRECURSOR_MZ: 226.1667
3753 COLLISION_ENERGY:
3754 NUM PEAKS: 16
3755 85.05116 254026.0
3756 85.07622 1248785.0
3757 86.03511 7693232.0
3758 96.05572 2045746.0
3759 97.03974 2776563.0
3760 99.06665 1175450.0
3761 100.05066 9824308.0
3762 110.04619 496522.0
3763 110.0716 223643.0
3764 114.06643 4195590.0
3765 128.08185 3094754.0
3766 138.07761 783556.0
3767 142.07253 19868644.0
3768 168.0881 278497.0
3769 170.10394 12296676.0
3770 184.11964 1858746.0
3771
3772 SCANNUMBER: 2376
3773 PRECURSORTYPE: [M+H]+
3774 IONMODE: Positive
3775 SPECTRUMTYPE: Centroid
3776 FORMULA: C10H19N5O
3777 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
3778 INCHI:
3779 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
3780 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3781 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3782 INSTRUMENTTYPE: LC-ESI-Orbitrap
3783 IONIZATION: ESI+
3784 LICENSE: CC BY-NC
3785 COMMENT:
3786 COMPOUND_NAME: Secbumeton_2
3787 RETENTION_TIME: 3.288845
3788 PRECURSOR_MZ: 226.1663
3789 COLLISION_ENERGY:
3790 NUM PEAKS: 22
3791 85.05116 203704.0
3792 85.07622 1795800.0
3793 86.03511 4360152.0
3794 96.05572 3992152.0
3795 97.03974 3296917.0
3796 99.06665 489124.0
3797 100.05066 11922340.0
3798 110.04619 311190.0
3799 110.0716 143123.0
3800 113.0825 152844.0
3801 114.06643 5615716.0
3802 125.0461 170765.0
3803 127.09787 169642.0
3804 128.08185 4145137.0
3805 129.0112 167032.0
3806 138.07761 953215.0
3807 142.07253 8482599.0
3808 153.07755 208846.0
3809 168.0881 343548.0
3810 170.10394 12923365.0
3811 184.11964 137608.0
3812 226.16615 243943.0
3813
3814 SCANNUMBER: 3100
3815 PRECURSORTYPE: [M+H]+
3816 IONMODE: Positive
3817 SPECTRUMTYPE: Centroid
3818 FORMULA: C18H35NO2
3819 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
3820 INCHI:
3821 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
3822 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3823 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3824 INSTRUMENTTYPE: LC-ESI-Orbitrap
3825 IONIZATION: ESI+
3826 LICENSE: CC BY-NC
3827 COMMENT:
3828 COMPOUND_NAME: Spiroxamine_1
3829 RETENTION_TIME: 4.508498
3830 PRECURSOR_MZ: 298.2746
3831 COLLISION_ENERGY:
3832 NUM PEAKS: 4
3833 100.11219 3396827.0
3834 102.09142 137060.0
3835 126.12786 85740.0
3836 144.13857 3215019.0
3837
3838 SCANNUMBER: 6504
3839 PRECURSORTYPE: [M+H]+
3840 IONMODE: Positive
3841 SPECTRUMTYPE: Centroid
3842 FORMULA: C8H6N2OS2
3843 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
3844 INCHI:
3845 SMILES: CSC(=O)c1cccc2c1snn2
3846 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3847 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3848 INSTRUMENTTYPE: LC-ESI-Orbitrap
3849 IONIZATION: ESI+
3850 LICENSE: CC BY-NC
3851 COMMENT:
3852 COMPOUND_NAME: Acibenzolar-S-methyl
3853 RETENTION_TIME: 7.209623
3854 PRECURSOR_MZ: 210.9997
3855 COLLISION_ENERGY:
3856 NUM PEAKS: 19
3857 90.96726 85952.0
3858 91.05441 657143.0
3859 95.04928 118440.0
3860 96.00319 401311.0
3861 104.02592 176500.0
3862 105.04505 89136.0
3863 106.99528 418903.0
3864 108.00302 780675.0
3865 109.0107 470651.0
3866 111.02646 108320.0
3867 121.01091 958564.0
3868 122.01855 285730.0
3869 134.99037 663158.0
3870 135.99904 120240.0
3871 136.00926 5947453.0
3872 139.97499 2000969.0
3873 152.98305 216362.0
3874 167.97003 464522.0
3875 210.99977 327401.0
3876
3877 SCANNUMBER: 3267
3878 PRECURSORTYPE: [M+H]+
3879 IONMODE: Positive
3880 SPECTRUMTYPE: Centroid
3881 FORMULA: C13H24N4O3S
3882 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
3883 INCHI:
3884 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
3885 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3886 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3887 INSTRUMENTTYPE: LC-ESI-Orbitrap
3888 IONIZATION: ESI+
3889 LICENSE: CC BY-NC
3890 COMMENT:
3891 COMPOUND_NAME: Bupirimate
3892 RETENTION_TIME: 6.076324
3893 PRECURSOR_MZ: 317.1649
3894 COLLISION_ENERGY:
3895 NUM PEAKS: 55
3896 86.07153 235598.0
3897 93.07003 108137.0
3898 95.06072 255743.0
3899 95.08585 244503.0
3900 96.04461 1438629.0
3901 96.08099 127976.0
3902 97.03999 368735.0
3903 98.06032 1406789.0
3904 107.07314 137145.0
3905 108.01175 7604676.0
3906 109.0761 227922.0
3907 110.06014 169356.0
3908 110.0716 162792.0
3909 110.09671 354193.0
3910 120.081 147452.0
3911 122.07138 411681.0
3912 122.09673 123475.0
3913 123.05569 195728.0
3914 123.09197 115035.0
3915 124.06344 181991.0
3916 136.0872 149699.0
3917 137.05867 120788.0
3918 137.09485 160672.0
3919 138.06628 1098460.0
3920 138.09154 233604.0
3921 138.10286 398553.0
3922 139.07446 1057776.0
3923 139.12334 148466.0
3924 140.10709 5071826.0
3925 148.08701 244501.0
3926 150.10286 2737236.0
3927 151.07442 131788.0
3928 151.11079 210989.0
3929 151.12326 149447.0
3930 152.08211 600122.0
3931 164.08234 442472.0
3932 165.08989 1444691.0
3933 165.10242 2298446.0
3934 166.09755 10809536.0
3935 167.10577 1006139.0
3936 179.12965 335810.0
3937 180.11362 538952.0
3938 180.14995 435438.0
3939 182.12912 1149384.0
3940 191.11787 124435.0
3941 192.14951 246681.0
3942 193.13402 1395706.0
3943 194.12903 1925937.0
3944 208.14435 1874942.0
3945 209.17653 127377.0
3946 210.15997 6891096.0
3947 224.17574 413548.0
3948 237.20732 1204267.0
3949 262.08615 349666.0
3950 272.10626 143082.0
3951
3952 SCANNUMBER: 5627
3953 PRECURSORTYPE: [M+H]+
3954 IONMODE: Positive
3955 SPECTRUMTYPE: Centroid
3956 FORMULA: C16H23N3OS
3957 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
3958 INCHI:
3959 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
3960 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3961 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3962 INSTRUMENTTYPE: LC-ESI-Orbitrap
3963 IONIZATION: ESI+
3964 LICENSE: CC BY-NC
3965 COMMENT:
3966 COMPOUND_NAME: Buprofezin
3967 RETENTION_TIME: 7.028851
3968 PRECURSOR_MZ: 306.1638
3969 COLLISION_ENERGY:
3970 NUM PEAKS: 7
3971 86.06017 3955916.0
3972 95.04928 722739.0
3973 102.03746 765607.0
3974 102.99629 1020337.0
3975 106.06516 49438552.0
3976 145.04333 786651.0
3977 208.05412 1036458.0
3978
3979 SCANNUMBER: 2650
3980 PRECURSORTYPE: [M+H]+
3981 IONMODE: Positive
3982 SPECTRUMTYPE: Centroid
3983 FORMULA: C12H13NO2S
3984 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
3985 INCHI:
3986 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
3987 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3988 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3989 INSTRUMENTTYPE: LC-ESI-Orbitrap
3990 IONIZATION: ESI+
3991 LICENSE: CC BY-NC
3992 COMMENT:
3993 COMPOUND_NAME: Carboxin
3994 RETENTION_TIME: 5.514598
3995 PRECURSOR_MZ: 236.0745
3996 COLLISION_ENERGY:
3997 NUM PEAKS: 21
3998 86.99005 83162.0
3999 89.00569 35962.0
4000 92.0498 113299.0
4001 93.0575 2928372.0
4002 94.06519 52720.0
4003 95.04928 67153.0
4004 99.02643 59993.0
4005 104.04956 151593.0
4006 105.04476 45581.0
4007 115.02152 31967.0
4008 120.04463 57401.0
4009 124.02155 960327.0
4010 128.04956 63924.0
4011 132.04463 580531.0
4012 138.03711 35055.0
4013 143.01614 2499380.0
4014 146.06033 163428.0
4015 148.02174 69210.0
4016 162.03714 126130.0
4017 165.02444 140508.0
4018 166.03207 97516.0
4019
4020 SCANNUMBER: 4128
4021 PRECURSORTYPE: [M+H]+
4022 IONMODE: Positive
4023 SPECTRUMTYPE: Centroid
4024 FORMULA: C17H26NO3ClS
4025 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
4026 INCHI:
4027 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
4028 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4029 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4030 INSTRUMENTTYPE: LC-ESI-Orbitrap
4031 IONIZATION: ESI+
4032 LICENSE: CC BY-NC
4033 COMMENT:
4034 COMPOUND_NAME: Clethodim_1
4035 RETENTION_TIME: 6.687163
4036 PRECURSOR_MZ: 360.1401
4037 COLLISION_ENERGY:
4038 NUM PEAKS: 93
4039 89.0422 26517.0
4040 91.05441 49957.0
4041 92.04956 6055.0
4042 93.0575 11783.0
4043 93.07003 33788.0
4044 94.06519 21009.0
4045 95.04928 65958.0
4046 95.0856 11343.0
4047 96.04461 77264.0
4048 98.06032 83926.0
4049 103.05439 27407.0
4050 105.04505 6981.0
4051 105.07019 30263.0
4052 106.06516 86354.0
4053 107.04936 34964.0
4054 107.08563 8621.0
4055 108.0446 28107.0
4056 108.08108 167346.0
4057 109.0651 32723.0
4058 110.06014 31720.0
4059 110.09671 12453.0
4060 111.04435 12775.0
4061 111.06791 6651.0
4062 114.05498 7671.0
4063 114.0916 11353.0
4064 115.0543 6778.0
4065 117.05739 8001.0
4066 117.06997 20495.0
4067 118.06519 20951.0
4068 119.04944 18911.0
4069 119.06059 9053.0
4070 119.0857 23128.0
4071 120.04463 7579.0
4072 120.081 8457.0
4073 121.06487 56724.0
4074 122.06016 65198.0
4075 122.09673 13384.0
4076 123.04433 7289.0
4077 124.03934 5264.0
4078 124.07605 20748.0
4079 127.02138 23658.0
4080 128.06201 5671.0
4081 129.07021 5839.0
4082 131.0731 6698.0
4083 131.08559 5362.0
4084 132.08089 18560.0
4085 133.06488 10377.0
4086 133.10155 8105.0
4087 134.06033 147188.0
4088 134.09659 13221.0
4089 135.08049 8346.0
4090 136.03949 70010.0
4091 136.07568 371565.0
4092 136.11234 9112.0
4093 137.05997 23108.0
4094 138.05496 9422.0
4095 138.09154 20890.0
4096 144.08099 5145.0
4097 145.0649 6292.0
4098 146.06033 26112.0
4099 146.09634 7672.0
4100 147.04402 77322.0
4101 147.08089 12959.0
4102 148.0759 20412.0
4103 149.04733 5916.0
4104 149.06003 102646.0
4105 150.05499 6525.0
4106 150.09151 15556.0
4107 150.12804 6161.0
4108 152.07053 18217.0
4109 158.04488 6800.0
4110 160.07613 16467.0
4111 160.11201 5212.0
4112 161.0601 8950.0
4113 161.09631 9597.0
4114 162.0554 6952.0
4115 162.0914 19731.0
4116 163.06274 15231.0
4117 164.07106 350022.0
4118 164.10716 16374.0
4119 166.08664 512799.0
4120 166.12283 13211.0
4121 167.09418 26398.0
4122 173.50754 5344.0
4123 178.08673 16500.0
4124 178.12309 12987.0
4125 180.08443 5978.0
4126 180.10194 6844.0
4127 190.1227 6425.0
4128 192.10233 16067.0
4129 206.11787 6696.0
4130 212.11047 16431.0
4131 240.10542 8682.0
4132
4133 SCANNUMBER: 7016
4134 PRECURSORTYPE: [M+H]+
4135 IONMODE: Positive
4136 SPECTRUMTYPE: Centroid
4137 FORMULA: C17H26NO3ClS
4138 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
4139 INCHI:
4140 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
4141 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4142 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4143 INSTRUMENTTYPE: LC-ESI-Orbitrap
4144 IONIZATION: ESI+
4145 LICENSE: CC BY-NC
4146 COMMENT:
4147 COMPOUND_NAME: Clethodim_2
4148 RETENTION_TIME: 7.277172
4149 PRECURSOR_MZ: 360.1401
4150 COLLISION_ENERGY:
4151 NUM PEAKS: 68
4152 89.0422 98238.0
4153 91.05464 171745.0
4154 93.05774 38046.0
4155 93.07027 136004.0
4156 94.06543 101832.0
4157 95.04953 227900.0
4158 95.08585 40869.0
4159 96.04461 221541.0
4160 98.06032 529705.0
4161 103.05467 131256.0
4162 105.07019 127685.0
4163 106.06545 53082.0
4164 107.04936 136788.0
4165 107.08593 34588.0
4166 108.0446 65341.0
4167 108.08108 867554.0
4168 109.0651 107578.0
4169 110.06044 125419.0
4170 111.04435 54097.0
4171 111.06822 33474.0
4172 114.0916 70953.0
4173 117.07031 92684.0
4174 118.06553 57896.0
4175 119.04944 77592.0
4176 119.0857 101869.0
4177 120.081 44118.0
4178 121.06523 314215.0
4179 122.06016 283363.0
4180 122.09673 58647.0
4181 124.07605 110151.0
4182 127.02138 108658.0
4183 133.10155 43604.0
4184 134.06033 82368.0
4185 134.09659 80374.0
4186 135.08092 42793.0
4187 136.07613 1946515.0
4188 136.11234 44348.0
4189 137.05997 112159.0
4190 138.05539 37327.0
4191 138.09154 107538.0
4192 146.06033 140672.0
4193 146.09682 35123.0
4194 147.04449 448482.0
4195 147.06795 32058.0
4196 147.08089 54066.0
4197 148.0759 90038.0
4198 149.06003 660024.0
4199 150.09151 33706.0
4200 152.07103 119001.0
4201 161.0601 46725.0
4202 161.09631 40686.0
4203 162.09196 88271.0
4204 163.06331 31458.0
4205 164.07106 2144695.0
4206 164.10716 97593.0
4207 166.08664 3133889.0
4208 166.12283 98337.0
4209 167.09418 133413.0
4210 177.07883 31343.0
4211 178.12309 80524.0
4212 179.09425 38320.0
4213 180.10194 39682.0
4214 190.1227 42958.0
4215 192.10233 115116.0
4216 206.11787 45529.0
4217 208.13387 37258.0
4218 212.11047 103531.0
4219 240.10542 87328.0
4220
4221 SCANNUMBER: 1358
4222 PRECURSORTYPE: [M+H]+
4223 IONMODE: Positive
4224 SPECTRUMTYPE: Centroid
4225 FORMULA: C6H8N5O2ClS
4226 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
4227 INCHI:
4228 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
4229 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4230 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4231 INSTRUMENTTYPE: LC-ESI-Orbitrap
4232 IONIZATION: ESI+
4233 LICENSE: CC BY-NC
4234 COMMENT:
4235 COMPOUND_NAME: Clothianidin
4236 RETENTION_TIME: 2.767634
4237 PRECURSOR_MZ: 250.0162
4238 COLLISION_ENERGY:
4239 NUM PEAKS: 12
4240 113.01702 68898.0
4241 131.96729 1556136.0
4242 146.97801 24619.0
4243 168.04659 701063.0
4244 169.05435 2394222.0
4245 172.98125 33776.0
4246 174.9729 46060.0
4247 203.01552 30320.0
4248 204.02304 121736.0
4249 206.01546 199604.0
4250 220.01871 34828.0
4251 250.01668 782407.0
4252
4253 SCANNUMBER: 4651
4254 PRECURSORTYPE: [M+H]+
4255 IONMODE: Positive
4256 SPECTRUMTYPE: Centroid
4257 FORMULA: C13H13N4O2ClS
4258 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
4259 INCHI:
4260 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
4261 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4262 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4263 INSTRUMENTTYPE: LC-ESI-Orbitrap
4264 IONIZATION: ESI+
4265 LICENSE: CC BY-NC
4266 COMMENT:
4267 COMPOUND_NAME: Cyazofamid
4268 RETENTION_TIME: 6.824718
4269 PRECURSOR_MZ: 325.0526
4270 COLLISION_ENERGY:
4271 NUM PEAKS: 14
4272 108.01175 7160721.0
4273 216.03249 215458.0
4274 217.0407 634975.0
4275 218.0482 106134.0
4276 225.11369 156877.0
4277 226.12143 91884.0
4278 233.06017 429313.0
4279 251.07034 448093.0
4280 251.10664 310661.0
4281 261.09036 1553497.0
4282 279.10236 522333.0
4283 325.052 1817226.0
4284 325.14325 121241.0
4285 325.23611 85648.0
4286
4287 SCANNUMBER: 2873
4288 PRECURSORTYPE: [M+H]+
4289 IONMODE: Positive
4290 SPECTRUMTYPE: Centroid
4291 FORMULA: C13H9N4OCl2F3S
4292 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
4293 INCHI:
4294 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
4295 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4296 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4297 INSTRUMENTTYPE: LC-ESI-Orbitrap
4298 IONIZATION: ESI+
4299 LICENSE: CC BY-NC
4300 COMMENT:
4301 COMPOUND_NAME: Ethiprole
4302 RETENTION_TIME: 5.828761
4303 PRECURSOR_MZ: 396.991
4304 COLLISION_ENERGY:
4305 NUM PEAKS: 11
4306 212.94865 522963.0
4307 227.9595 466048.0
4308 240.95441 720208.0
4309 254.9706 13822754.0
4310 263.97287 158454.0
4311 271.93167 238242.0
4312 288.95517 162603.0
4313 288.96835 478467.0
4314 315.97946 548987.0
4315 323.93817 233169.0
4316 350.94952 1933706.0
4317
4318 SCANNUMBER: 3176
4319 PRECURSORTYPE: [M+H]+
4320 IONMODE: Positive
4321 SPECTRUMTYPE: Centroid
4322 FORMULA: C13H18O5S
4323 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
4324 INCHI:
4325 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
4326 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4327 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4328 INSTRUMENTTYPE: LC-ESI-Orbitrap
4329 IONIZATION: ESI+
4330 LICENSE: CC BY-NC
4331 COMMENT:
4332 COMPOUND_NAME: Ethofumesate
4333 RETENTION_TIME: 6.01901
4334 PRECURSOR_MZ: 287.0957
4335 COLLISION_ENERGY:
4336 NUM PEAKS: 10
4337 121.06523 2086509.0
4338 149.09618 158152.0
4339 161.0601 278315.0
4340 162.0676 51729.0
4341 163.07561 321436.0
4342 179.07047 102226.0
4343 241.05281 803837.0
4344 259.06424 3450423.0
4345 277.07498 105295.0
4346 287.09497 1000737.0
4347
4348 SCANNUMBER: 4022
4349 PRECURSORTYPE: [M+H]+
4350 IONMODE: Positive
4351 SPECTRUMTYPE: Centroid
4352 FORMULA: C17H17N3OS
4353 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
4354 INCHI:
4355 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
4356 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4357 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4358 INSTRUMENTTYPE: LC-ESI-Orbitrap
4359 IONIZATION: ESI+
4360 LICENSE: CC BY-NC
4361 COMMENT:
4362 COMPOUND_NAME: Fenamidone
4363 RETENTION_TIME: 6.626915
4364 PRECURSOR_MZ: 312.1172
4365 COLLISION_ENERGY:
4366 NUM PEAKS: 23
4367 92.0498 32114948.0
4368 103.05439 9639649.0
4369 104.04984 654872.0
4370 118.05279 339058.0
4371 120.081 4707760.0
4372 124.07605 564026.0
4373 133.06364 333596.0
4374 133.07642 2035568.0
4375 134.07159 10042268.0
4376 150.02492 4123380.0
4377 158.07153 1565433.0
4378 161.07108 557286.0
4379 165.04834 2679578.0
4380 170.09679 350930.0
4381 194.09637 1767185.0
4382 195.09152 465030.0
4383 206.08372 504328.0
4384 207.06779 429040.0
4385 211.12321 535099.0
4386 219.09235 850480.0
4387 221.0947 1138537.0
4388 236.11884 5452674.0
4389 237.04855 688489.0
4390
4391 SCANNUMBER: 3428
4392 PRECURSORTYPE: [M+H]+
4393 IONMODE: Positive
4394 SPECTRUMTYPE: Centroid
4395 FORMULA: C12H4N4OCl2F6S
4396 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
4397 INCHI:
4398 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
4399 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4400 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4401 INSTRUMENTTYPE: LC-ESI-Orbitrap
4402 IONIZATION: ESI+
4403 LICENSE: CC BY-NC
4404 COMMENT:
4405 COMPOUND_NAME: Fipronil
4406 RETENTION_TIME: 6.367518
4407 PRECURSOR_MZ: 436.9474
4408 COLLISION_ENERGY:
4409 NUM PEAKS: 44
4410 85.96982 4313.0
4411 113.00444 3712.0
4412 113.98832 5133.0
4413 139.99144 7362.0
4414 212.94781 4882.0
4415 221.00912 225249.0
4416 227.95949 26131.0
4417 228.96689 57334.0
4418 229.97443 5477.0
4419 238.95135 20431.0
4420 239.95872 31698.0
4421 240.95441 5173.0
4422 246.00426 38514.0
4423 246.98785 4361.0
4424 249.00337 20177.0
4425 252.98164 49955.0
4426 253.96179 34002.0
4427 254.96948 369569.0
4428 255.97771 5120.0
4429 256.92007 8581.0
4430 257.96988 6310.0
4431 258.00436 15884.0
4432 262.96518 141114.0
4433 263.94986 4319.0
4434 264.95398 10810.0
4435 265.00839 13074.0
4436 266.97012 5374.0
4437 270.00439 13928.0
4438 270.92358 71148.0
4439 277.9621 52537.0
4440 280.97632 110429.0
4441 281.98138 13157.0
4442 284.00772 9139.0
4443 285.01489 32296.0
4444 287.96118 3855.0
4445 289.97687 181252.0
4446 305.97165 38958.0
4447 314.97189 30271.0
4448 315.97946 17897.0
4449 319.98468 18911.0
4450 332.98279 23894.0
4451 341.94772 7327.0
4452 350.94775 6206.0
4453 367.95102 6446.0
4454
4455 SCANNUMBER: 3663
4456 PRECURSORTYPE: [M+H]+
4457 IONMODE: Positive
4458 SPECTRUMTYPE: Centroid
4459 FORMULA: C14H13N3O2F4S
4460 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
4461 INCHI:
4462 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
4463 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4464 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4465 INSTRUMENTTYPE: LC-ESI-Orbitrap
4466 IONIZATION: ESI+
4467 LICENSE: CC BY-NC
4468 COMMENT:
4469 COMPOUND_NAME: Flufenacet
4470 RETENTION_TIME: 6.476889
4471 PRECURSOR_MZ: 364.0744
4472 COLLISION_ENERGY:
4473 NUM PEAKS: 5
4474 124.05603 201655.0
4475 152.0509 5487354.0
4476 152.08713 528888.0
4477 194.09782 19271964.0
4478 364.07422 2107439.0
4479
4480 SCANNUMBER: 7986
4481 PRECURSORTYPE: [M+H]+
4482 IONMODE: Positive
4483 SPECTRUMTYPE: Centroid
4484 FORMULA: C17H21N2O2ClS
4485 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
4486 INCHI:
4487 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
4488 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4489 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4490 INSTRUMENTTYPE: LC-ESI-Orbitrap
4491 IONIZATION: ESI+
4492 LICENSE: CC BY-NC
4493 COMMENT:
4494 COMPOUND_NAME: Hexythiazox
4495 RETENTION_TIME: 7.46046
4496 PRECURSOR_MZ: 353.1096
4497 COLLISION_ENERGY:
4498 NUM PEAKS: 18
4499 115.0543 1419536.0
4500 116.06212 1728574.0
4501 117.05739 141175.0
4502 125.01533 77703.0
4503 132.08089 464129.0
4504 133.06488 142255.0
4505 133.08878 1059309.0
4506 140.04968 116606.0
4507 141.05769 118308.0
4508 143.06068 285902.0
4509 151.03107 3098662.0
4510 153.03435 252766.0
4511 159.06828 444319.0
4512 168.05769 6763262.0
4513 176.02615 779438.0
4514 194.03688 1165217.0
4515 210.01369 101590.0
4516 228.02509 203533.0
4517
4518 SCANNUMBER: 6090
4519 PRECURSORTYPE: [M+H]+
4520 IONMODE: Positive
4521 SPECTRUMTYPE: Centroid
4522 FORMULA: C16H14N2O2S
4523 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
4524 INCHI:
4525 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
4526 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4527 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4528 INSTRUMENTTYPE: LC-ESI-Orbitrap
4529 IONIZATION: ESI+
4530 LICENSE: CC BY-NC
4531 COMMENT:
4532 COMPOUND_NAME: Mefenacet
4533 RETENTION_TIME: 7.143147
4534 PRECURSOR_MZ: 299.0857
4535 COLLISION_ENERGY:
4536 NUM PEAKS: 10
4537 91.05441 4904942.0
4538 93.07003 396728.0
4539 95.04928 309109.0
4540 103.05439 240325.0
4541 105.05748 315163.0
4542 118.06553 748880.0
4543 120.081 20302168.0
4544 136.02161 2145909.0
4545 148.0759 2833957.0
4546 152.01669 272045.0
4547
4548 SCANNUMBER: 1880
4549 PRECURSORTYPE: [M+H]+
4550 IONMODE: Positive
4551 SPECTRUMTYPE: Centroid
4552 FORMULA: C14H13NO7S
4553 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
4554 INCHI:
4555 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
4556 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4557 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4558 INSTRUMENTTYPE: LC-ESI-Orbitrap
4559 IONIZATION: ESI+
4560 LICENSE: CC BY-NC
4561 COMMENT:
4562 COMPOUND_NAME: Mesotrione
4563 RETENTION_TIME: 4.438974
4564 PRECURSOR_MZ: 340.0492
4565 COLLISION_ENERGY:
4566 NUM PEAKS: 21
4567 92.0498 20384.0
4568 94.02896 22521.0
4569 95.01298 42541.0
4570 104.01339 1414098.0
4571 107.0131 68271.0
4572 108.02079 22960.0
4573 111.04435 27776.0
4574 119.01284 29585.0
4575 122.02398 38301.0
4576 136.03949 15704.0
4577 154.97983 175640.0
4578 166.0137 179306.0
4579 170.00336 47194.0
4580 182.0032 34021.0
4581 214.06305 78325.0
4582 216.00862 81842.0
4583 227.99644 875193.0
4584 260.02258 25724.0
4585 275.03772 37760.0
4586 293.04776 19676.0
4587 294.05606 18376.0
4588
4589 SCANNUMBER: 2365
4590 PRECURSORTYPE: [M+H]+
4591 IONMODE: Positive
4592 SPECTRUMTYPE: Centroid
4593 FORMULA: C11H21N5OS
4594 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
4595 INCHI:
4596 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
4597 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4598 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4599 INSTRUMENTTYPE: LC-ESI-Orbitrap
4600 IONIZATION: ESI+
4601 LICENSE: CC BY-NC
4602 COMMENT:
4603 COMPOUND_NAME: Methoprotryne
4604 RETENTION_TIME: 4.953537
4605 PRECURSOR_MZ: 272.1545
4606 COLLISION_ENERGY:
4607 NUM PEAKS: 15
4608 91.03273 1224280.0
4609 103.03277 469421.0
4610 108.05575 1098439.0
4611 116.0279 2387399.0
4612 125.0825 7238442.0
4613 150.07768 1073510.0
4614 152.09319 544524.0
4615 156.03424 386143.0
4616 156.05936 523005.0
4617 158.04967 579874.0
4618 170.04977 30639952.0
4619 198.08067 12326767.0
4620 212.09639 2176296.0
4621 230.10741 452827.0
4622 240.1284 1276547.0
4623
4624 SCANNUMBER: 1932
4625 PRECURSORTYPE: [M+H]+
4626 IONMODE: Positive
4627 SPECTRUMTYPE: Centroid
4628 FORMULA: C8H14N4OS
4629 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
4630 INCHI:
4631 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
4632 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4633 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4634 INSTRUMENTTYPE: LC-ESI-Orbitrap
4635 IONIZATION: ESI+
4636 LICENSE: CC BY-NC
4637 COMMENT:
4638 COMPOUND_NAME: Metribuzin
4639 RETENTION_TIME: 4.458099
4640 PRECURSOR_MZ: 215.0965
4641 COLLISION_ENERGY:
4642 NUM PEAKS: 62
4643 85.08886 22454.0
4644 87.00137 169483.0
4645 88.00926 84542.0
4646 89.01718 426359.0
4647 95.06072 92527.0
4648 96.04461 50118.0
4649 97.06514 96987.0
4650 98.05901 20223.0
4651 99.09205 39234.0
4652 104.02791 100681.0
4653 108.06841 101836.0
4654 109.07641 56085.0
4655 110.06014 53533.0
4656 110.08431 26239.0
4657 114.03733 55997.0
4658 114.99636 118244.0
4659 115.0202 36933.0
4660 116.01549 91102.0
4661 117.01186 22228.0
4662 123.05569 75674.0
4663 123.07951 19671.0
4664 124.06344 40346.0
4665 124.08718 18832.0
4666 125.07124 54613.0
4667 125.0825 115086.0
4668 126.10277 28501.0
4669 129.03598 19818.0
4670 130.03105 252134.0
4671 131.0276 22354.0
4672 131.03888 1631897.0
4673 139.03265 27241.0
4674 139.09824 52072.0
4675 140.04034 101100.0
4676 141.03566 33429.0
4677 141.04825 19469.0
4678 143.06389 91872.0
4679 144.03552 36694.0
4680 145.05458 227341.0
4681 147.91982 56049.0
4682 147.93188 52360.0
4683 147.93575 42677.0
4684 147.94106 55028.0
4685 153.07755 94895.0
4686 154.04378 27710.0
4687 155.05132 25496.0
4688 155.06427 49916.0
4689 156.05936 708006.0
4690 157.04344 120558.0
4691 157.05453 30768.0
4692 168.02261 18988.0
4693 170.07477 29338.0
4694 171.05882 968992.0
4695 171.07022 30976.0
4696 171.08282 34546.0
4697 172.07808 172693.0
4698 173.50877 74710.0
4699 182.03879 33707.0
4700 183.04619 29308.0
4701 184.05394 333698.0
4702 186.08231 47791.0
4703 187.10153 1851092.0
4704 215.09644 112225.0
4705
4706 SCANNUMBER: 2407
4707 PRECURSORTYPE: [M+H]+
4708 IONMODE: Positive
4709 SPECTRUMTYPE: Centroid
4710 FORMULA: C10H19N5S
4711 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
4712 INCHI:
4713 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
4714 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4715 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4716 INSTRUMENTTYPE: LC-ESI-Orbitrap
4717 IONIZATION: ESI+
4718 LICENSE: CC BY-NC
4719 COMMENT:
4720 COMPOUND_NAME: Prometryne
4721 RETENTION_TIME: 4.990861
4722 PRECURSOR_MZ: 242.1439
4723 COLLISION_ENERGY:
4724 NUM PEAKS: 15
4725 85.05116 4457818.0
4726 91.03273 8009682.0
4727 96.05572 6069758.0
4728 102.03746 367626.0
4729 110.04619 4165152.0
4730 110.0716 444450.0
4731 113.0825 1093208.0
4732 116.0279 11189147.0
4733 138.07761 4951850.0
4734 144.05917 3781341.0
4735 158.04646 408855.0
4736 158.04967 34215304.0
4737 173.50693 425480.0
4738 186.08095 16656961.0
4739 200.09659 2036050.0
4740
4741 SCANNUMBER: 8415
4742 PRECURSORTYPE: [M+H]+
4743 IONMODE: Positive
4744 SPECTRUMTYPE: Centroid
4745 FORMULA: C19H25N2OClS
4746 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
4747 INCHI:
4748 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
4749 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4750 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4751 INSTRUMENTTYPE: LC-ESI-Orbitrap
4752 IONIZATION: ESI+
4753 LICENSE: CC BY-NC
4754 COMMENT:
4755 COMPOUND_NAME: Pyridaben
4756 RETENTION_TIME: 7.556859
4757 PRECURSOR_MZ: 365.1459
4758 COLLISION_ENERGY:
4759 NUM PEAKS: 3
4760 147.11726 1746679.0
4761 309.0834 39061400.0
4762 365.14478 6893662.0
4763
4764 SCANNUMBER: 1608
4765 PRECURSORTYPE: [M+H]+
4766 IONMODE: Positive
4767 SPECTRUMTYPE: Centroid
4768 FORMULA: C8H15N5S
4769 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
4770 INCHI:
4771 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
4772 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4773 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4774 INSTRUMENTTYPE: LC-ESI-Orbitrap
4775 IONIZATION: ESI+
4776 LICENSE: CC BY-NC
4777 COMMENT:
4778 COMPOUND_NAME: Simetryn
4779 RETENTION_TIME: 3.75983
4780 PRECURSOR_MZ: 214.1124
4781 COLLISION_ENERGY:
4782 NUM PEAKS: 12
4783 91.03273 299056.0
4784 96.05597 10435853.0
4785 102.03746 159989.0
4786 113.0825 349517.0
4787 116.0279 6039216.0
4788 124.08718 4340512.0
4789 138.07761 424357.0
4790 144.05917 2698291.0
4791 158.04967 123923.0
4792 166.10905 576911.0
4793 186.08095 411980.0
4794 214.11266 506708.0
4795
4796 SCANNUMBER: 2110
4797 PRECURSORTYPE: [M+H]+
4798 IONMODE: Positive
4799 SPECTRUMTYPE: Centroid
4800 FORMULA: C11H10N4O3Cl2F2S
4801 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
4802 INCHI:
4803 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
4804 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4805 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4806 INSTRUMENTTYPE: LC-ESI-Orbitrap
4807 IONIZATION: ESI+
4808 LICENSE: CC BY-NC
4809 COMMENT:
4810 COMPOUND_NAME: Sulfentrazone
4811 RETENTION_TIME: 4.825635
4812 PRECURSOR_MZ: 386.99
4813 COLLISION_ENERGY:
4814 NUM PEAKS: 48
4815 92.03084 36986.0
4816 109.9793 24541.0
4817 111.99506 13105.0
4818 127.99009 18850.0
4819 136.99023 73690.0
4820 139.00583 127950.0
4821 145.95616 142592.0
4822 146.00066 61013.0
4823 146.96414 17631.0
4824 149.04001 58665.0
4825 155.00107 516575.0
4826 157.95639 179021.0
4827 163.96677 638082.0
4828 172.96719 294246.0
4829 173.50693 15383.0
4830 173.95125 25670.0
4831 173.97466 222766.0
4832 175.96661 26415.0
4833 178.01723 464585.0
4834 180.03255 13838.0
4835 182.01176 108423.0
4836 186.98276 774653.0
4837 190.97755 43534.0
4838 198.94617 336099.0
4839 200.96233 30494.0
4840 212.00275 22753.0
4841 213.9933 128858.0
4842 218.9523 26640.0
4843 221.02235 12118.0
4844 222.03113 12834.0
4845 223.03876 132014.0
4846 226.96516 14865.0
4847 232.00861 308335.0
4848 245.96388 122236.0
4849 246.97118 31675.0
4850 256.99966 41655.0
4851 258.00772 138182.0
4852 271.01935 68960.0
4853 272.02798 110904.0
4854 273.035 1123625.0
4855 274.04276 16257.0
4856 279.98544 298347.0
4857 286.99054 64325.0
4858 287.99789 19349.0
4859 289.03033 15241.0
4860 306.99692 72556.0
4861 308.00412 68794.0
4862 336.99271 19232.0
4863
4864 SCANNUMBER: 2407
4865 PRECURSORTYPE: [M+H]+
4866 IONMODE: Positive
4867 SPECTRUMTYPE: Centroid
4868 FORMULA: C10H19N5S
4869 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
4870 INCHI:
4871 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
4872 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4873 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4874 INSTRUMENTTYPE: LC-ESI-Orbitrap
4875 IONIZATION: ESI+
4876 LICENSE: CC BY-NC
4877 COMMENT:
4878 COMPOUND_NAME: Terbutryn
4879 RETENTION_TIME: 4.990861
4880 PRECURSOR_MZ: 242.1439
4881 COLLISION_ENERGY:
4882 NUM PEAKS: 15
4883 85.05116 4457818.0
4884 91.03273 8009682.0
4885 96.05572 6069758.0
4886 102.03746 367626.0
4887 110.04619 4165152.0
4888 110.0716 444450.0
4889 113.0825 1093208.0
4890 116.0279 11189147.0
4891 138.07761 4951850.0
4892 144.05917 3781341.0
4893 158.04646 408855.0
4894 158.04967 34215304.0
4895 173.50693 425480.0
4896 186.08095 16656961.0
4897 200.09659 2036050.0
4898
4899 SCANNUMBER: 1232
4900 PRECURSORTYPE: [M+H]+
4901 IONMODE: Positive
4902 SPECTRUMTYPE: Centroid
4903 FORMULA: C10H7N3S
4904 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
4905 INCHI:
4906 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
4907 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4908 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4909 INSTRUMENTTYPE: LC-ESI-Orbitrap
4910 IONIZATION: ESI+
4911 LICENSE: CC BY-NC
4912 COMMENT:
4913 COMPOUND_NAME: Thiabendazole
4914 RETENTION_TIME: 2.44406
4915 PRECURSOR_MZ: 202.0437
4916 COLLISION_ENERGY:
4917 NUM PEAKS: 7
4918 92.0498 482307.0
4919 131.06062 3699935.0
4920 143.06068 408061.0
4921 158.07153 301732.0
4922 170.07179 139529.0
4923 175.03255 9873992.0
4924 202.04396 3731232.0
4925
4926 SCANNUMBER: 1685
4927 PRECURSORTYPE: [M+H]+
4928 IONMODE: Positive
4929 SPECTRUMTYPE: Centroid
4930 FORMULA: C10H9N4ClS
4931 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
4932 INCHI:
4933 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
4934 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4935 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4936 INSTRUMENTTYPE: LC-ESI-Orbitrap
4937 IONIZATION: ESI+
4938 LICENSE: CC BY-NC
4939 COMMENT:
4940 COMPOUND_NAME: Thiacloprid
4941 RETENTION_TIME: 4.159843
4942 PRECURSOR_MZ: 253.0315
4943 COLLISION_ENERGY:
4944 NUM PEAKS: 6
4945 90.03403 1177314.0
4946 91.04182 256154.0
4947 98.99973 1052050.0
4948 108.0446 146293.0
4949 126.01085 11655971.0
4950 144.02113 633179.0
4951
4952 SCANNUMBER: 1108
4953 PRECURSORTYPE: [M+H]+
4954 IONMODE: Positive
4955 SPECTRUMTYPE: Centroid
4956 FORMULA: C8H10N5O3ClS
4957 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
4958 INCHI:
4959 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
4960 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4961 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4962 INSTRUMENTTYPE: LC-ESI-Orbitrap
4963 IONIZATION: ESI+
4964 LICENSE: CC BY-NC
4965 COMMENT:
4966 COMPOUND_NAME: Thiamethoxam
4967 RETENTION_TIME: 2.35524
4968 PRECURSOR_MZ: 292.0273
4969 COLLISION_ENERGY:
4970 NUM PEAKS: 10
4971 131.96729 856494.0
4972 174.9729 61417.0
4973 180.04681 65222.0
4974 181.0547 129376.0
4975 210.05699 499700.0
4976 211.06477 3262623.0
4977 245.02655 33196.0
4978 246.0343 359117.0
4979 248.02554 112237.0
4980 292.02722 584625.0
4981
4982 SCANNUMBER: 2638
4983 PRECURSORTYPE: [M+H]+
4984 IONMODE: Positive
4985 SPECTRUMTYPE: Centroid
4986 FORMULA: C9H7N3S
4987 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
4988 INCHI:
4989 SMILES: Cc1cccc2c1n1cnnc1s2
4990 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4991 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4992 INSTRUMENTTYPE: LC-ESI-Orbitrap
4993 IONIZATION: ESI+
4994 LICENSE: CC BY-NC
4995 COMMENT:
4996 COMPOUND_NAME: Tricyclazole
4997 RETENTION_TIME: 5.514598
4998 PRECURSOR_MZ: 190.0439
4999 COLLISION_ENERGY:
5000 NUM PEAKS: 10
5001 92.0498 1103195.0
5002 109.01101 3220386.0
5003 119.06059 619856.0
5004 127.02138 192273.0
5005 129.04501 178061.0
5006 130.04021 316945.0
5007 136.02161 16492967.0
5008 137.01691 212259.0
5009 163.03258 14491751.0
5010 190.04391 4390148.0
5011
5012 SCANNUMBER: 2801
5013 PRECURSORTYPE: [M+H]+
5014 IONMODE: Positive
5015 SPECTRUMTYPE: Centroid
5016 FORMULA: C17H12N2OCl2
5017 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
5018 INCHI:
5019 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
5020 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5021 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5022 INSTRUMENTTYPE: LC-ESI-Orbitrap
5023 IONIZATION: ESI+
5024 LICENSE: CC BY-NC
5025 COMMENT:
5026 COMPOUND_NAME: Fenarimol
5027 RETENTION_TIME: 6.876775
5028 PRECURSOR_MZ: 331.0412
5029 COLLISION_ENERGY:
5030 NUM PEAKS: 60
5031 129.01041 62692.0
5032 138.99483 4713270.0
5033 139.00581 348352.0
5034 140.02657 87193.0
5035 149.01559 101793.0
5036 156.06877 160067.0
5037 157.07619 145321.0
5038 160.97346 447898.0
5039 161.97681 363570.0
5040 164.0265 120667.0
5041 165.07053 109460.0
5042 178.07843 118150.0
5043 183.0555 74353.0
5044 184.06332 56066.0
5045 185.07138 63091.0
5046 189.07033 2498508.0
5047 192.02161 92048.0
5048 192.04518 47251.0
5049 199.0313 150848.0
5050 200.03886 96007.0
5051 203.07297 92058.0
5052 204.08092 678200.0
5053 205.06487 253030.0
5054 205.08929 197254.0
5055 206.07339 64967.0
5056 212.03918 81877.0
5057 216.08105 187436.0
5058 217.06558 157687.0
5059 219.0323 135275.0
5060 220.0406 48463.0
5061 223.03162 1274143.0
5062 224.03886 340107.0
5063 225.04663 54849.0
5064 231.0923 53552.0
5065 232.07594 380360.0
5066 232.09967 52199.0
5067 232.99239 244669.0
5068 233.08405 997290.0
5069 235.00783 124586.0
5070 238.04195 729158.0
5071 240.05751 690775.0
5072 241.04176 517674.0
5073 241.06586 115853.0
5074 242.08463 143951.0
5075 243.09258 198185.0
5076 250.04214 378960.0
5077 251.0031 434485.0
5078 251.02657 76166.0
5079 251.05006 585923.0
5080 252.03401 1565574.0
5081 259.00827 2379846.0
5082 259.08661 47950.0
5083 266.03717 318342.0
5084 267.04504 216878.0
5085 267.06848 215642.0
5086 268.05276 3869425.0
5087 276.03445 91579.0
5088 277.0527 143152.0
5089 278.06161 515869.0
5090 279.06857 114232.0
5091
5092 SCANNUMBER: 3202
5093 PRECURSORTYPE: [M+H]+
5094 IONMODE: Positive
5095 SPECTRUMTYPE: Centroid
5096 FORMULA: C19H17N4Cl
5097 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
5098 INCHI:
5099 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
5100 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5101 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5102 INSTRUMENTTYPE: LC-ESI-Orbitrap
5103 IONIZATION: ESI+
5104 LICENSE: CC BY-NC
5105 COMMENT:
5106 COMPOUND_NAME: Fenbuconazole
5107 RETENTION_TIME: 7.045859
5108 PRECURSOR_MZ: 337.1223
5109 COLLISION_ENERGY:
5110 NUM PEAKS: 9
5111 89.03882 491858.0
5112 91.05441 1708709.0
5113 103.05439 763259.0
5114 125.01532 31583906.0
5115 128.062 614101.0
5116 129.07021 1018109.0
5117 139.0309 716816.0
5118 155.06064 335216.0
5119 163.0309 736285.0
5120
5121 SCANNUMBER: 3422
5122 PRECURSORTYPE: [M+H]+
5123 IONMODE: Positive
5124 SPECTRUMTYPE: Centroid
5125 FORMULA: C16H8N5OCl2F
5126 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
5127 INCHI:
5128 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
5129 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5130 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5131 INSTRUMENTTYPE: LC-ESI-Orbitrap
5132 IONIZATION: ESI+
5133 LICENSE: CC BY-NC
5134 COMMENT:
5135 COMPOUND_NAME: Fluquinconazole
5136 RETENTION_TIME: 7.093534
5137 PRECURSOR_MZ: 376.0173
5138 COLLISION_ENERGY:
5139 NUM PEAKS: 22
5140 108.02471 848273.0
5141 123.99523 983397.0
5142 126.03514 85852.0
5143 158.97679 294325.0
5144 163.03033 1264696.0
5145 181.04097 120423.0
5146 195.05714 105799.0
5147 243.01224 134077.0
5148 244.01985 783328.0
5149 251.97818 94741.0
5150 272.01474 3792436.0
5151 278.98978 1325774.0
5152 279.97287 100928.0
5153 287.02576 171499.0
5154 306.98392 7738432.0
5155 313.02911 148350.0
5156 314.03632 96754.0
5157 324.99539 291864.0
5158 331.97888 91552.0
5159 339.01056 449848.0
5160 349.00613 731296.0
5161 349.98984 271485.0
5162
5163 SCANNUMBER: 1408
5164 PRECURSORTYPE: [M+H]+
5165 IONMODE: Positive
5166 SPECTRUMTYPE: Centroid
5167 FORMULA: C16H13N3OF2
5168 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
5169 INCHI:
5170 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
5171 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5172 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5173 INSTRUMENTTYPE: LC-ESI-Orbitrap
5174 IONIZATION: ESI+
5175 LICENSE: CC BY-NC
5176 COMMENT:
5177 COMPOUND_NAME: Flutriafol
5178 RETENTION_TIME: 5.240544
5179 PRECURSOR_MZ: 302.1111
5180 COLLISION_ENERGY:
5181 NUM PEAKS: 11
5182 109.04492 5549990.0
5183 113.03991 603136.0
5184 123.02199 197823.0
5185 123.02419 14667272.0
5186 123.03517 2231147.0
5187 137.03973 187845.0
5188 165.06996 216662.0
5189 194.05283 196543.0
5190 195.06081 577107.0
5191 214.05884 311976.0
5192 215.0668 353163.0
5193
5194 SCANNUMBER: 1202
5195 PRECURSORTYPE: [M+H]+
5196 IONMODE: Positive
5197 SPECTRUMTYPE: Centroid
5198 FORMULA: C11H8N2O
5199 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
5200 INCHI:
5201 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
5202 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5203 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5204 INSTRUMENTTYPE: LC-ESI-Orbitrap
5205 IONIZATION: ESI+
5206 LICENSE: CC BY-NC
5207 COMMENT:
5208 COMPOUND_NAME: Fuberidazole
5209 RETENTION_TIME: 2.456748
5210 PRECURSOR_MZ: 185.0715
5211 COLLISION_ENERGY:
5212 NUM PEAKS: 15
5213 92.0498 2714348.0
5214 103.05439 924742.0
5215 118.05279 1356359.0
5216 119.06059 1561269.0
5217 128.04956 416024.0
5218 129.04501 934098.0
5219 129.05762 1711080.0
5220 130.06528 5627980.0
5221 131.06062 2006719.0
5222 142.05298 1703655.0
5223 143.06068 769483.0
5224 155.06064 2222038.0
5225 156.06877 35950644.0
5226 157.07619 39653584.0
5227 185.0714 6790632.0
5228
5229 SCANNUMBER: 1619
5230 PRECURSORTYPE: [M+H]+
5231 IONMODE: Positive
5232 SPECTRUMTYPE: Centroid
5233 FORMULA: C15H18N3OCl
5234 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
5235 INCHI:
5236 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
5237 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5238 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5239 INSTRUMENTTYPE: LC-ESI-Orbitrap
5240 IONIZATION: ESI+
5241 LICENSE: CC BY-NC
5242 COMMENT:
5243 COMPOUND_NAME: Cyproconazole_1
5244 RETENTION_TIME: 6.138374
5245 PRECURSOR_MZ: 292.122
5246 COLLISION_ENERGY:
5247 NUM PEAKS: 4
5248 89.03882 111896.0
5249 125.01532 6537308.0
5250 138.99483 329090.0
5251 139.00581 166501.0
5252
5253 SCANNUMBER: 1786
5254 PRECURSORTYPE: [M+H]+
5255 IONMODE: Positive
5256 SPECTRUMTYPE: Centroid
5257 FORMULA: C15H18N3OCl
5258 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
5259 INCHI:
5260 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
5261 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5262 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5263 INSTRUMENTTYPE: LC-ESI-Orbitrap
5264 IONIZATION: ESI+
5265 LICENSE: CC BY-NC
5266 COMMENT:
5267 COMPOUND_NAME: Cyproconazole_2
5268 RETENTION_TIME: 6.36811
5269 PRECURSOR_MZ: 292.1225
5270 COLLISION_ENERGY:
5271 NUM PEAKS: 4
5272 89.03882 144933.0
5273 125.01532 8553550.0
5274 138.99483 403028.0
5275 139.00581 198856.0
5276
5277 SCANNUMBER: 2657
5278 PRECURSORTYPE: [M+H]+
5279 IONMODE: Positive
5280 SPECTRUMTYPE: Centroid
5281 FORMULA: C15H19N3OCl2
5282 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
5283 INCHI:
5284 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
5285 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5286 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5287 INSTRUMENTTYPE: LC-ESI-Orbitrap
5288 IONIZATION: ESI+
5289 LICENSE: CC BY-NC
5290 COMMENT:
5291 COMPOUND_NAME: Diclobutrazol
5292 RETENTION_TIME: 6.830443
5293 PRECURSOR_MZ: 328.0983
5294 COLLISION_ENERGY:
5295 NUM PEAKS: 11
5296 122.99965 485826.0
5297 125.01532 529574.0
5298 137.01562 496542.0
5299 158.97626 45675696.0
5300 164.03891 599051.0
5301 172.9556 1689517.0
5302 172.99223 1044544.0
5303 174.97104 486149.0
5304 186.97108 498843.0
5305 190.96622 746907.0
5306 199.00793 579087.0
5307
5308 SCANNUMBER: 4342
5309 PRECURSORTYPE: [M+H]+
5310 IONMODE: Positive
5311 SPECTRUMTYPE: Centroid
5312 FORMULA: C19H17N3O3Cl2
5313 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
5314 INCHI:
5315 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
5316 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5317 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5318 INSTRUMENTTYPE: LC-ESI-Orbitrap
5319 IONIZATION: ESI+
5320 LICENSE: CC BY-NC
5321 COMMENT:
5322 COMPOUND_NAME: Difenoconazole
5323 RETENTION_TIME: 7.351549
5324 PRECURSOR_MZ: 406.0727
5325 COLLISION_ENERGY:
5326 NUM PEAKS: 13
5327 129.07021 341601.0
5328 139.00626 338485.0
5329 141.01048 334473.0
5330 152.06247 924840.0
5331 153.07042 500230.0
5332 181.06517 598188.0
5333 187.03149 1315167.0
5334 188.03915 3752594.0
5335 215.02702 454036.0
5336 216.03418 363614.0
5337 223.00838 2665156.0
5338 251.0031 32513990.0
5339 264.98291 3756956.0
5340
5341 SCANNUMBER: 3119
5342 PRECURSORTYPE: [M+H]+
5343 IONMODE: Positive
5344 SPECTRUMTYPE: Centroid
5345 FORMULA: C15H17N3OCl2
5346 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
5347 INCHI:
5348 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
5349 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5350 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5351 INSTRUMENTTYPE: LC-ESI-Orbitrap
5352 IONIZATION: ESI+
5353 LICENSE: CC BY-NC
5354 COMMENT:
5355 COMPOUND_NAME: Diniconazole
5356 RETENTION_TIME: 6.999194
5357 PRECURSOR_MZ: 326.0832
5358 COLLISION_ENERGY:
5359 NUM PEAKS: 52
5360 87.0807 115189.0
5361 110.0716 52760.0
5362 123.00002 65949.0
5363 136.00755 116731.0
5364 137.01562 125799.0
5365 141.07028 87788.0
5366 143.08594 53581.0
5367 145.0649 52799.0
5368 148.08749 54447.0
5369 150.02344 61653.0
5370 153.07042 57255.0
5371 154.07816 75541.0
5372 158.97679 4013011.0
5373 162.0233 223821.0
5374 164.03891 43958.0
5375 165.01022 141964.0
5376 166.0183 79777.0
5377 169.10155 324107.0
5378 170.97658 348553.0
5379 172.95621 929271.0
5380 172.96719 160833.0
5381 172.99223 196389.0
5382 175.0313 83110.0
5383 176.03931 389366.0
5384 179.02609 125863.0
5385 180.03384 98155.0
5386 182.07175 55824.0
5387 182.97643 126111.0
5388 184.99236 46623.0
5389 185.98766 43685.0
5390 189.0215 81465.0
5391 189.04662 463062.0
5392 190.02985 105876.0
5393 191.02502 124599.0
5394 193.04185 237565.0
5395 196.99208 133380.0
5396 203.03725 47288.0
5397 203.06287 40626.0
5398 204.07076 337511.0
5399 205.01678 42726.0
5400 207.0574 131489.0
5401 209.9998 62865.0
5402 216.03247 187324.0
5403 217.0407 287524.0
5404 224.01547 69804.0
5405 230.04839 54464.0
5406 234.04297 67828.0
5407 240.0096 86885.0
5408 252.00932 126391.0
5409 264.0097 43206.0
5410 270.01987 48934.0
5411 278.02554 102202.0
5412
5413 SCANNUMBER: 3124
5414 PRECURSORTYPE: [M+H]+
5415 IONMODE: Positive
5416 SPECTRUMTYPE: Centroid
5417 FORMULA: C17H13N3OClF
5418 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
5419 INCHI:
5420 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
5421 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5422 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5423 INSTRUMENTTYPE: LC-ESI-Orbitrap
5424 IONIZATION: ESI+
5425 LICENSE: CC BY-NC
5426 COMMENT:
5427 COMPOUND_NAME: Epoxiconazole
5428 RETENTION_TIME: 6.999194
5429 PRECURSOR_MZ: 330.0806
5430 COLLISION_ENERGY:
5431 NUM PEAKS: 12
5432 91.05464 783917.0
5433 101.03878 454726.0
5434 113.01572 623551.0
5435 113.04023 604178.0
5436 119.04978 1591248.0
5437 121.04307 362239.0
5438 121.04521 27069946.0
5439 123.02455 5942544.0
5440 123.03517 2030362.0
5441 129.04501 7068444.0
5442 138.99483 468356.0
5443 141.01048 1219612.0
5444
5445 SCANNUMBER: 2581
5446 PRECURSORTYPE: [M+H]+
5447 IONMODE: Positive
5448 SPECTRUMTYPE: Centroid
5449 FORMULA: C14H15N3O2Cl2
5450 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
5451 INCHI:
5452 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
5453 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5454 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5455 INSTRUMENTTYPE: LC-ESI-Orbitrap
5456 IONIZATION: ESI+
5457 LICENSE: CC BY-NC
5458 COMMENT:
5459 COMPOUND_NAME: Etaconazole
5460 RETENTION_TIME: 6.802904
5461 PRECURSOR_MZ: 328.0626
5462 COLLISION_ENERGY:
5463 NUM PEAKS: 10
5464 122.99965 480348.0
5465 125.01532 599928.0
5466 137.01562 455760.0
5467 158.97626 39434140.0
5468 164.03891 610435.0
5469 172.9556 1469728.0
5470 172.99223 970218.0
5471 174.97166 597883.0
5472 190.96622 527039.0
5473 199.00793 567443.0
5474
5475 SCANNUMBER: 1043
5476 PRECURSORTYPE: [M+H]+
5477 IONMODE: Positive
5478 SPECTRUMTYPE: Centroid
5479 FORMULA: C11H19N3O
5480 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
5481 INCHI:
5482 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
5483 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5484 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5485 INSTRUMENTTYPE: LC-ESI-Orbitrap
5486 IONIZATION: ESI+
5487 LICENSE: CC BY-NC
5488 COMMENT:
5489 COMPOUND_NAME: Ethirimol
5490 RETENTION_TIME: 2.246086
5491 PRECURSOR_MZ: 210.1608
5492 COLLISION_ENERGY:
5493 NUM PEAKS: 32
5494 93.07027 325229.0
5495 95.06072 869968.0
5496 95.08585 891568.0
5497 96.0446 781962.0
5498 97.03999 1008744.0
5499 98.06031 16588468.0
5500 105.07019 215544.0
5501 107.07314 1858556.0
5502 109.0761 345145.0
5503 110.06044 242964.0
5504 110.0716 341679.0
5505 110.09671 170712.0
5506 111.07922 353713.0
5507 112.11221 261603.0
5508 114.06642 269861.0
5509 120.081 391118.0
5510 122.07138 761007.0
5511 122.08405 230087.0
5512 122.09672 693029.0
5513 123.05569 456004.0
5514 124.06344 347297.0
5515 138.06627 3057256.0
5516 139.07446 2046408.0
5517 140.10709 14705233.0
5518 150.10286 1256237.0
5519 152.08211 570565.0
5520 165.10242 2897067.0
5521 166.09755 407251.0
5522 167.10577 1091732.0
5523 182.12912 2661313.0
5524 193.13402 1554662.0
5525 210.15997 2414378.0
5526
5527 SCANNUMBER: 2543
5528 PRECURSORTYPE: [M+H]+
5529 IONMODE: Positive
5530 SPECTRUMTYPE: Centroid
5531 FORMULA: C14H17N3OCl2
5532 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
5533 INCHI:
5534 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
5535 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5536 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5537 INSTRUMENTTYPE: LC-ESI-Orbitrap
5538 IONIZATION: ESI+
5539 LICENSE: CC BY-NC
5540 COMMENT:
5541 COMPOUND_NAME: Hexaconazole
5542 RETENTION_TIME: 6.793731
5543 PRECURSOR_MZ: 314.0833
5544 COLLISION_ENERGY:
5545 NUM PEAKS: 16
5546 115.05463 149487.0
5547 123.00002 104704.0
5548 125.0157 1580755.0
5549 129.01041 156034.0
5550 136.00755 162737.0
5551 139.00626 458884.0
5552 146.97656 554008.0
5553 149.01559 424582.0
5554 150.02344 1003022.0
5555 153.01047 351412.0
5556 158.97679 7629371.0
5557 170.97658 545468.0
5558 172.99223 112377.0
5559 174.97166 740773.0
5560 184.99236 690533.0
5561 188.98734 151249.0
5562
5563 SCANNUMBER: 3476
5564 PRECURSORTYPE: [M+H]+
5565 IONMODE: Positive
5566 SPECTRUMTYPE: Centroid
5567 FORMULA: C18H24N3OCl
5568 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
5569 INCHI:
5570 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
5571 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5572 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5573 INSTRUMENTTYPE: LC-ESI-Orbitrap
5574 IONIZATION: ESI+
5575 LICENSE: CC BY-NC
5576 COMMENT:
5577 COMPOUND_NAME: Ipconazole
5578 RETENTION_TIME: 7.112235
5579 PRECURSOR_MZ: 334.1694
5580 COLLISION_ENERGY:
5581 NUM PEAKS: 18
5582 89.03882 79221.0
5583 95.08585 152078.0
5584 109.10148 351087.0
5585 115.05463 110112.0
5586 116.06245 125067.0
5587 125.01532 7756546.0
5588 128.06239 168573.0
5589 130.078 83461.0
5590 139.03134 219182.0
5591 142.07797 176298.0
5592 149.01559 120448.0
5593 151.03107 544953.0
5594 155.06064 99629.0
5595 156.09335 164234.0
5596 163.0309 672001.0
5597 165.04663 173374.0
5598 177.04655 269267.0
5599 191.06258 291856.0
5600
5601 SCANNUMBER: 3161
5602 PRECURSORTYPE: [M+H]+
5603 IONMODE: Positive
5604 SPECTRUMTYPE: Centroid
5605 FORMULA: C17H22N3OCl
5606 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
5607 INCHI:
5608 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
5609 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5610 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5611 INSTRUMENTTYPE: LC-ESI-Orbitrap
5612 IONIZATION: ESI+
5613 LICENSE: CC BY-NC
5614 COMMENT:
5615 COMPOUND_NAME: Metconazole
5616 RETENTION_TIME: 7.017605
5617 PRECURSOR_MZ: 320.1538
5618 COLLISION_ENERGY:
5619 NUM PEAKS: 13
5620 95.08585 468079.0
5621 107.08563 155599.0
5622 125.01532 7873925.0
5623 128.06239 109318.0
5624 139.0309 414801.0
5625 141.07028 83342.0
5626 142.07797 413140.0
5627 151.03107 437268.0
5628 156.09335 90865.0
5629 163.0309 398692.0
5630 165.04663 82686.0
5631 177.04655 645875.0
5632 191.06258 194319.0
5633
5634 SCANNUMBER: 1883
5635 PRECURSORTYPE: [M+H]+
5636 IONMODE: Positive
5637 SPECTRUMTYPE: Centroid
5638 FORMULA: C17H12N2OClF
5639 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
5640 INCHI:
5641 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
5642 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5643 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5644 INSTRUMENTTYPE: LC-ESI-Orbitrap
5645 IONIZATION: ESI+
5646 LICENSE: CC BY-NC
5647 COMMENT:
5648 COMPOUND_NAME: Nuarimol
5649 RETENTION_TIME: 6.452959
5650 PRECURSOR_MZ: 315.0705
5651 COLLISION_ENERGY:
5652 NUM PEAKS: 59
5653 113.03991 15277.0
5654 123.02419 689099.0
5655 123.03554 68936.0
5656 128.04956 14564.0
5657 129.01041 14843.0
5658 133.0451 22041.0
5659 138.99483 1332636.0
5660 139.00581 94456.0
5661 140.02657 19300.0
5662 146.06032 14189.0
5663 148.05606 39683.0
5664 149.01559 14981.0
5665 155.06064 19858.0
5666 156.06824 55221.0
5667 157.07619 36997.0
5668 164.0265 18608.0
5669 175.06673 21221.0
5670 176.05058 19072.0
5671 177.06996 49682.0
5672 183.0555 30209.0
5673 183.06081 88118.0
5674 184.06332 19768.0
5675 184.06868 59202.0
5676 196.06854 97299.0
5677 197.07671 61139.0
5678 203.0621 35166.0
5679 204.06998 19803.0
5680 204.08092 49291.0
5681 205.06487 29754.0
5682 207.06059 882384.0
5683 208.0686 634275.0
5684 209.07669 25592.0
5685 217.0218 165488.0
5686 219.03754 41019.0
5687 222.07198 384808.0
5688 223.03162 30017.0
5689 223.0799 43854.0
5690 224.08748 416242.0
5691 225.07111 247098.0
5692 225.09467 22048.0
5693 231.03761 14704.0
5694 232.07594 99246.0
5695 234.07179 197210.0
5696 235.032 192527.0
5697 235.05521 28642.0
5698 235.07939 264307.0
5699 236.06332 486776.0
5700 242.08463 14147.0
5701 243.03766 1030291.0
5702 250.06654 105369.0
5703 251.07462 143926.0
5704 251.0981 73184.0
5705 252.08234 1413294.0
5706 260.06421 35847.0
5707 261.08243 111553.0
5708 262.0907 121243.0
5709 263.09796 32958.0
5710 269.04013 16405.0
5711 270.04846 16960.0
5712
5713 SCANNUMBER: 1764
5714 PRECURSORTYPE: [M+H]+
5715 IONMODE: Positive
5716 SPECTRUMTYPE: Centroid
5717 FORMULA: C15H20N3OCl
5718 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
5719 INCHI:
5720 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
5721 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5722 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5723 INSTRUMENTTYPE: LC-ESI-Orbitrap
5724 IONIZATION: ESI+
5725 LICENSE: CC BY-NC
5726 COMMENT:
5727 COMPOUND_NAME: Paclobutrazol
5728 RETENTION_TIME: 6.358851
5729 PRECURSOR_MZ: 294.1362
5730 COLLISION_ENERGY:
5731 NUM PEAKS: 22
5732 87.0807 394679.0
5733 89.03882 144548.0
5734 91.05441 100589.0
5735 95.04928 72012.0
5736 102.04659 60868.0
5737 103.05439 512214.0
5738 113.0154 191248.0
5739 115.0543 61507.0
5740 116.06211 61856.0
5741 125.01532 6037114.0
5742 126.01882 85997.0
5743 127.01254 4019573.0
5744 129.07021 226797.0
5745 130.078 602958.0
5746 137.01562 331896.0
5747 139.0309 780894.0
5748 140.99162 137268.0
5749 141.00285 65567.0
5750 141.01048 108664.0
5751 151.03107 202825.0
5752 165.04663 986782.0
5753 173.50876 86407.0
5754
5755 SCANNUMBER: 2459
5756 PRECURSORTYPE: [M+H]+
5757 IONMODE: Positive
5758 SPECTRUMTYPE: Centroid
5759 FORMULA: C13H15N3Cl2
5760 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
5761 INCHI:
5762 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
5763 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5764 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5765 INSTRUMENTTYPE: LC-ESI-Orbitrap
5766 IONIZATION: ESI+
5767 LICENSE: CC BY-NC
5768 COMMENT:
5769 COMPOUND_NAME: Penconazole
5770 RETENTION_TIME: 6.747501
5771 PRECURSOR_MZ: 284.0724
5772 COLLISION_ENERGY:
5773 NUM PEAKS: 5
5774 102.04659 746383.0
5775 122.99965 1405085.0
5776 137.01562 2859486.0
5777 158.97626 62049868.0
5778 172.99223 3885430.0
5779
5780 SCANNUMBER: 3131
5781 PRECURSORTYPE: [M+H]+
5782 IONMODE: Positive
5783 SPECTRUMTYPE: Centroid
5784 FORMULA: C15H17N3O2Cl2
5785 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
5786 INCHI:
5787 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
5788 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5789 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5790 INSTRUMENTTYPE: LC-ESI-Orbitrap
5791 IONIZATION: ESI+
5792 LICENSE: CC BY-NC
5793 COMMENT:
5794 COMPOUND_NAME: Propiconazole
5795 RETENTION_TIME: 6.999194
5796 PRECURSOR_MZ: 342.0777
5797 COLLISION_ENERGY:
5798 NUM PEAKS: 5
5799 122.99965 303053.0
5800 158.97626 24240670.0
5801 172.9556 1323126.0
5802 186.97108 391981.0
5803 190.96622 431621.0
5804
5805 SCANNUMBER: 2993
5806 PRECURSORTYPE: [M+H]+
5807 IONMODE: Positive
5808 SPECTRUMTYPE: Centroid
5809 FORMULA: C16H22N3OCl
5810 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
5811 INCHI:
5812 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
5813 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5814 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5815 INSTRUMENTTYPE: LC-ESI-Orbitrap
5816 IONIZATION: ESI+
5817 LICENSE: CC BY-NC
5818 COMMENT:
5819 COMPOUND_NAME: Tebuconazole
5820 RETENTION_TIME: 6.933391
5821 PRECURSOR_MZ: 308.1532
5822 COLLISION_ENERGY:
5823 NUM PEAKS: 15
5824 89.03882 78455.0
5825 103.05439 150981.0
5826 115.0543 806550.0
5827 116.06211 1104744.0
5828 125.01532 7312966.0
5829 129.07021 192428.0
5830 130.078 394675.0
5831 133.06488 89665.0
5832 137.01562 81241.0
5833 139.0309 552019.0
5834 143.06068 143813.0
5835 144.09352 109186.0
5836 151.03107 2225088.0
5837 165.04663 474739.0
5838 179.0621 93619.0
5839
5840 SCANNUMBER: 1845
5841 PRECURSORTYPE: [M+H]+
5842 IONMODE: Positive
5843 SPECTRUMTYPE: Centroid
5844 FORMULA: C13H11N3OCl2F4
5845 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
5846 INCHI:
5847 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
5848 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5849 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5850 INSTRUMENTTYPE: LC-ESI-Orbitrap
5851 IONIZATION: ESI+
5852 LICENSE: CC BY-NC
5853 COMMENT:
5854 COMPOUND_NAME: Tetraconazole
5855 RETENTION_TIME: 6.434036
5856 PRECURSOR_MZ: 372.0302
5857 COLLISION_ENERGY:
5858 NUM PEAKS: 6
5859 115.05463 210733.0
5860 149.01559 493803.0
5861 150.02344 1143618.0
5862 158.97679 15780315.0
5863 176.96693 301907.0
5864 184.99236 249943.0
5865
5866 SCANNUMBER: 2640
5867 PRECURSORTYPE: [M+H]+
5868 IONMODE: Positive
5869 SPECTRUMTYPE: Centroid
5870 FORMULA: C15H15N3OClF3
5871 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
5872 INCHI:
5873 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
5874 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5875 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5876 INSTRUMENTTYPE: LC-ESI-Orbitrap
5877 IONIZATION: ESI+
5878 LICENSE: CC BY-NC
5879 COMMENT:
5880 COMPOUND_NAME: Triflumizole
5881 RETENTION_TIME: 6.821252
5882 PRECURSOR_MZ: 346.094
5883 COLLISION_ENERGY:
5884 NUM PEAKS: 2
5885 278.05542 29552484.0
5886 346.09351 955540.0
5887
5888 SCANNUMBER: 2549
5889 PRECURSORTYPE: [M+H]+
5890 IONMODE: Positive
5891 SPECTRUMTYPE: Centroid
5892 FORMULA: C17H20N3OCl
5893 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
5894 INCHI:
5895 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
5896 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5897 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5898 INSTRUMENTTYPE: LC-ESI-Orbitrap
5899 IONIZATION: ESI+
5900 LICENSE: CC BY-NC
5901 COMMENT:
5902 COMPOUND_NAME: Triticonazole
5903 RETENTION_TIME: 6.793731
5904 PRECURSOR_MZ: 318.1369
5905 COLLISION_ENERGY:
5906 NUM PEAKS: 59
5907 89.03882 57349.0
5908 91.05464 43853.0
5909 95.04953 68354.0
5910 95.08585 78735.0
5911 105.04505 52373.0
5912 105.07019 44975.0
5913 109.06509 75668.0
5914 109.10148 51915.0
5915 113.01572 53023.0
5916 115.05463 68376.0
5917 123.0806 45319.0
5918 124.08866 67815.0
5919 125.0157 4347652.0
5920 127.01254 310325.0
5921 128.06239 303332.0
5922 130.078 46406.0
5923 138.99483 44710.0
5924 139.03134 105057.0
5925 141.0033 76537.0
5926 141.01048 71845.0
5927 141.07028 162099.0
5928 142.07797 64263.0
5929 145.0649 84426.0
5930 149.01559 164192.0
5931 150.97079 108504.0
5932 151.01263 78052.0
5933 151.03107 81877.0
5934 152.0202 168874.0
5935 152.06247 59642.0
5936 153.06992 138585.0
5937 154.07816 168480.0
5938 155.00728 52088.0
5939 155.06064 174636.0
5940 155.07307 63253.0
5941 155.08603 105852.0
5942 156.09389 497246.0
5943 160.97346 52002.0
5944 161.97681 59631.0
5945 162.0233 93274.0
5946 162.97058 1449389.0
5947 163.0309 743940.0
5948 165.04663 51233.0
5949 165.06996 567265.0
5950 166.07343 191274.0
5951 167.0768 126513.0
5952 167.08606 45824.0
5953 174.97041 93433.0
5954 175.0313 553302.0
5955 176.03931 76155.0
5956 177.04655 73758.0
5957 178.96568 128779.0
5958 181.10179 157033.0
5959 185.07611 76498.0
5960 188.98663 142622.0
5961 189.04662 686868.0
5962 189.05568 66741.0
5963 190.04179 48399.0
5964 191.06258 581232.0
5965 196.12456 74697.0
5966
5967 SCANNUMBER: 3229
5968 PRECURSORTYPE: [M+H]+
5969 IONMODE: Positive
5970 SPECTRUMTYPE: Centroid
5971 FORMULA: C43H69NO10
5972 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
5973 INCHI:
5974 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C(=CC2C3C=C3C2CC(=O)OC(CC)CCCC(C(C3=O)C)OC2CCC(C(O2)C)N(C)C)C)OC(C1OC)C
5975 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5976 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5977 INSTRUMENTTYPE: LC-ESI-Orbitrap
5978 IONIZATION: ESI+
5979 LICENSE: CC BY-NC
5980 COMMENT:
5981 COMPOUND_NAME: Spinetoram L
5982 RETENTION_TIME: 6.970665
5983 PRECURSOR_MZ: 760.5021
5984 COLLISION_ENERGY:
5985 NUM PEAKS: 21
5986 85.06505 76410.0
5987 87.04429 159491.0
5988 95.04928 101292.0
5989 97.06514 990457.0
5990 98.09655 3217928.0
5991 99.04415 293676.0
5992 99.08067 604833.0
5993 101.06004 88798.0
5994 111.04435 94328.0
5995 115.0755 369305.0
5996 124.11241 164399.0
5997 125.05997 306356.0
5998 127.07556 185334.0
5999 142.12299 6861919.0
6000 157.08623 113064.0
6001 160.13321 150610.0
6002 169.10155 133452.0
6003 173.50752 93996.0
6004 183.11732 117521.0
6005 211.11166 121662.0
6006 213.09132 89441.0
6007
6008 SCANNUMBER: 3373
6009 PRECURSORTYPE: [M+H]+
6010 IONMODE: Positive
6011 SPECTRUMTYPE: Centroid
6012 FORMULA: C49H75NO13
6013 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
6014 INCHI:
6015 SMILES: CCC(C1OC2(C=CC1C)OC1CC=C(C)C(OC3CC(OC)C(C(O3)C)OC3CC(OC)C(C(O3)C)NC)C(C)C=CC=C3C4(C(C(=O)OC(C2)C1)C=C(C)C(C4OC3)O)O)C
6016 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6017 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6018 INSTRUMENTTYPE: LC-ESI-Orbitrap
6019 IONIZATION: ESI+
6020 LICENSE: CC BY-NC
6021 COMMENT:
6022 COMPOUND_NAME: Emamectin benzoate
6023 RETENTION_TIME: 6.999389
6024 PRECURSOR_MZ: 886.5328
6025 COLLISION_ENERGY:
6026 NUM PEAKS: 11
6027 95.04928 292923.0
6028 98.06031 268499.0
6029 108.08107 688810.0
6030 109.10148 229513.0
6031 114.0916 233366.0
6032 119.08569 201386.0
6033 123.11689 375128.0
6034 126.09174 1876739.0
6035 140.10709 213152.0
6036 158.11794 18414448.0
6037 173.50876 230972.0
6038
6039 SCANNUMBER: 1283
6040 PRECURSORTYPE: [M+H]+
6041 IONMODE: Positive
6042 SPECTRUMTYPE: Centroid
6043 FORMULA: C20H33NO
6044 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
6045 INCHI:
6046 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
6047 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6048 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6049 INSTRUMENTTYPE: LC-ESI-Orbitrap
6050 IONIZATION: ESI+
6051 LICENSE: CC BY-NC
6052 COMMENT:
6053 COMPOUND_NAME: Fenpropimorph
6054 RETENTION_TIME: 4.613603
6055 PRECURSOR_MZ: 304.2642
6056 COLLISION_ENERGY:
6057 NUM PEAKS: 14
6058 91.05441 1025363.0
6059 98.09655 5764430.0
6060 102.09142 427096.0
6061 105.0699 3838997.0
6062 107.08563 608609.0
6063 116.10709 2962134.0
6064 117.06997 1187727.0
6065 119.08569 5923314.0
6066 130.1226 4460902.0
6067 132.09351 5501752.0
6068 145.10147 350602.0
6069 147.11678 29169826.0
6070 161.13254 881881.0
6071 304.26379 2555976.0
6072
6073 SCANNUMBER: 4501
6074 PRECURSORTYPE: [M+H]+
6075 IONMODE: Positive
6076 SPECTRUMTYPE: Centroid
6077 FORMULA: C21H24O4Cl2
6078 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
6079 INCHI:
6080 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
6081 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6082 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6083 INSTRUMENTTYPE: LC-ESI-Orbitrap
6084 IONIZATION: ESI+
6085 LICENSE: CC BY-NC
6086 COMMENT:
6087 COMPOUND_NAME: Spirodiclofen
6088 RETENTION_TIME: 7.279784
6089 PRECURSOR_MZ: 411.1127
6090 COLLISION_ENERGY:
6091 NUM PEAKS: 3
6092 313.03357 548684.0
6093 313.03952 12618725.0
6094 411.11246 2380661.0
6095
6096 SCANNUMBER: 2899
6097 PRECURSORTYPE: [M+H]+
6098 IONMODE: Positive
6099 SPECTRUMTYPE: Centroid
6100 FORMULA: C41H65NO10
6101 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
6102 INCHI:
6103 SMILES: CCC1CCCC(OC2CCC(C(O2)C)N(C)C)C(C)C(=O)C2=CC3C(C2CC(=O)O1)C=CC1C3CC(C1)OC1OC(C)C(C(C1OC)OC)OC
6104 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6105 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6106 INSTRUMENTTYPE: LC-ESI-Orbitrap
6107 IONIZATION: ESI+
6108 LICENSE: CC BY-NC
6109 COMMENT:
6110 COMPOUND_NAME: Spinosad
6111 RETENTION_TIME: 6.884336
6112 PRECURSOR_MZ: 732.4695
6113 COLLISION_ENERGY:
6114 NUM PEAKS: 24
6115 85.06505 290872.0
6116 95.08585 281431.0
6117 97.06514 4107321.0
6118 98.09655 11811636.0
6119 99.04415 1980639.0
6120 99.08067 1702591.0
6121 101.05976 1777858.0
6122 113.05991 355791.0
6123 115.0755 428942.0
6124 124.11241 549097.0
6125 125.05997 1372437.0
6126 129.09106 504378.0
6127 142.12299 24420248.0
6128 145.08598 799808.0
6129 155.08551 1085827.0
6130 157.08623 650576.0
6131 160.13321 457492.0
6132 169.10155 538427.0
6133 173.50937 310025.0
6134 183.08075 246373.0
6135 197.09599 753984.0
6136 199.07574 416158.0
6137 201.0916 354498.0
6138 225.09103 339682.0
6139
6140 SCANNUMBER: 1978
6141 PRECURSORTYPE: [M+H]+
6142 IONMODE: Positive
6143 SPECTRUMTYPE: Centroid
6144 FORMULA: C21H27NO5
6145 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
6146 INCHI:
6147 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
6148 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6149 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6150 INSTRUMENTTYPE: LC-ESI-Orbitrap
6151 IONIZATION: ESI+
6152 LICENSE: CC BY-NC
6153 COMMENT:
6154 COMPOUND_NAME: Spirotetramat
6155 RETENTION_TIME: 6.637813
6156 PRECURSOR_MZ: 374.1972
6157 COLLISION_ENERGY:
6158 NUM PEAKS: 25
6159 117.07031 3145654.0
6160 119.08569 1788706.0
6161 131.08598 559926.0
6162 143.08594 1443391.0
6163 145.06535 755443.0
6164 145.10147 3741174.0
6165 147.08087 660014.0
6166 155.08603 1939864.0
6167 157.10155 488130.0
6168 160.11253 518572.0
6169 169.10155 615151.0
6170 173.06003 2045691.0
6171 173.09608 1047769.0
6172 182.10933 614118.0
6173 183.11732 922964.0
6174 188.10699 1101991.0
6175 192.09375 469162.0
6176 197.13313 1231311.0
6177 207.11739 667038.0
6178 216.10236 45921764.0
6179 225.12729 615992.0
6180 244.13345 5845476.0
6181 253.12317 483222.0
6182 270.14972 5260680.0
6183 302.17508 467268.0
6184
6185 SCANNUMBER: 2785
6186 PRECURSORTYPE: [M+H]+
6187 IONMODE: Positive
6188 SPECTRUMTYPE: Centroid
6189 FORMULA: C42H69NO10
6190 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
6191 INCHI:
6192 SMILES: CCOC1C(OC)C(OC2CC3C(C2)C2C=C4C(C2CC3)CC(=O)OC(CC)CCCC(C(C4=O)C)OC2CCC(C(O2)C)N(C)C)OC(C1OC)C
6193 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6194 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6195 INSTRUMENTTYPE: LC-ESI-Orbitrap
6196 IONIZATION: ESI+
6197 LICENSE: CC BY-NC
6198 COMMENT:
6199 COMPOUND_NAME: Spinetoram J
6200 RETENTION_TIME: 6.875065
6201 PRECURSOR_MZ: 748.4996
6202 COLLISION_ENERGY:
6203 NUM PEAKS: 19
6204 87.04429 367892.0
6205 95.04928 288081.0
6206 97.06488 2777411.0
6207 98.09655 8992013.0
6208 99.04415 801171.0
6209 99.08067 1598443.0
6210 111.04435 203657.0
6211 115.0755 975367.0
6212 124.11241 446241.0
6213 125.05997 894301.0
6214 127.07556 507677.0
6215 142.12299 18851726.0
6216 157.08623 430463.0
6217 157.10155 1058798.0
6218 160.13321 524113.0
6219 171.11707 230127.0
6220 199.11194 246050.0
6221 203.10715 581698.0
6222 217.12222 236328.0
6223
6224 SCANNUMBER: 1646
6225 PRECURSORTYPE: [M+H]+
6226 IONMODE: Positive
6227 SPECTRUMTYPE: Centroid
6228 FORMULA: C25H24N4F6
6229 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
6230 INCHI:
6231 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
6232 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6233 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6234 INSTRUMENTTYPE: LC-ESI-Orbitrap
6235 IONIZATION: ESI+
6236 LICENSE: CC BY-NC
6237 COMMENT:
6238 COMPOUND_NAME: Hydramethylnon
6239 RETENTION_TIME: 6.67979
6240 PRECURSOR_MZ: 495.1986
6241 COLLISION_ENERGY:
6242 NUM PEAKS: 48
6243 86.09703 592073.0
6244 97.07668 1102254.0
6245 102.04713 162761.0
6246 109.07671 152336.0
6247 111.09241 210434.0
6248 112.08799 1438576.0
6249 112.1001 1334338.0
6250 113.10799 1043525.0
6251 126.10352 2018271.0
6252 127.11132 687935.0
6253 128.1188 2868988.0
6254 151.03604 3123530.0
6255 153.11414 318101.0
6256 159.04243 1900688.0
6257 163.12367 266550.0
6258 169.04726 264978.0
6259 171.04259 9972201.0
6260 178.04718 949330.0
6261 183.04219 978938.0
6262 196.0376 218268.0
6263 198.05374 693364.0
6264 209.05803 231723.0
6265 213.06461 1076938.0
6266 214.04874 274804.0
6267 218.05339 138241.0
6268 223.04858 173264.0
6269 225.06474 1428863.0
6270 238.05968 4320120.0
6271 239.08025 155000.0
6272 247.08057 319312.0
6273 253.14586 318558.0
6274 255.08643 272181.0
6275 267.08603 1563035.0
6276 270.13541 250539.0
6277 281.12677 392614.0
6278 295.14307 440522.0
6279 298.08517 500719.0
6280 298.15424 170519.0
6281 299.09323 317366.0
6282 307.14276 192450.0
6283 323.14941 13337730.0
6284 328.07541 186287.0
6285 334.15344 701456.0
6286 348.08228 404641.0
6287 353.0658 262110.0
6288 366.07346 193709.0
6289 368.08932 5815862.0
6290 495.20059 2433116.0
6291
6292 SCANNUMBER: 742
6293 PRECURSORTYPE: [M+H]+
6294 IONMODE: Positive
6295 SPECTRUMTYPE: Centroid
6296 FORMULA: C11H16N2O2
6297 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
6298 INCHI:
6299 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
6300 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6301 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6302 INSTRUMENTTYPE: LC-ESI-Orbitrap
6303 IONIZATION: ESI+
6304 LICENSE: CC BY-NC
6305 COMMENT:
6306 COMPOUND_NAME: Aminocarb_1
6307 RETENTION_TIME: 0.8035756
6308 PRECURSOR_MZ: 209.129
6309 COLLISION_ENERGY:
6310 NUM PEAKS: 5
6311 120.05733 176701.0
6312 122.06016 1917070.0
6313 136.07611 928093.0
6314 137.08363 8823033.0
6315 152.10725 186336.0
6316
6317 SCANNUMBER: 1198
6318 PRECURSORTYPE: [M+H]+
6319 IONMODE: Positive
6320 SPECTRUMTYPE: Centroid
6321 FORMULA: C11H16N2O2
6322 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
6323 INCHI:
6324 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
6325 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6326 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6327 INSTRUMENTTYPE: LC-ESI-Orbitrap
6328 IONIZATION: ESI+
6329 LICENSE: CC BY-NC
6330 COMMENT:
6331 COMPOUND_NAME: Aminocarb_2
6332 RETENTION_TIME: 1.13997
6333 PRECURSOR_MZ: 209.129
6334 COLLISION_ENERGY:
6335 NUM PEAKS: 5
6336 120.05733 247123.0
6337 122.06016 2666029.0
6338 136.07611 1253139.0
6339 137.08363 12201258.0
6340 152.10725 242082.0
6341
6342 SCANNUMBER: 687
6343 PRECURSORTYPE: [M+H]+
6344 IONMODE: Positive
6345 SPECTRUMTYPE: Centroid
6346 FORMULA: C9H20N2O2
6347 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
6348 INCHI:
6349 SMILES: CCCOC(=NCCCN(C)C)O
6350 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6351 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6352 INSTRUMENTTYPE: LC-ESI-Orbitrap
6353 IONIZATION: ESI+
6354 LICENSE: CC BY-NC
6355 COMMENT:
6356 COMPOUND_NAME: Propamocarb_1
6357 RETENTION_TIME: 0.7535679
6358 PRECURSOR_MZ: 189.1603
6359 COLLISION_ENERGY:
6360 NUM PEAKS: 2
6361 86.0966 201548.0
6362 102.05516 5038638.0
6363
6364 SCANNUMBER: 1108
6365 PRECURSORTYPE: [M+H]+
6366 IONMODE: Positive
6367 SPECTRUMTYPE: Centroid
6368 FORMULA: C9H20N2O2
6369 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
6370 INCHI:
6371 SMILES: CCCOC(=NCCCN(C)C)O
6372 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6373 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6374 INSTRUMENTTYPE: LC-ESI-Orbitrap
6375 IONIZATION: ESI+
6376 LICENSE: CC BY-NC
6377 COMMENT:
6378 COMPOUND_NAME: Propamocarb_2
6379 RETENTION_TIME: 1.081971
6380 PRECURSOR_MZ: 189.1603
6381 COLLISION_ENERGY:
6382 NUM PEAKS: 2
6383 86.0966 107829.0
6384 102.05516 2507023.0
6385
6386 SCANNUMBER: 711
6387 PRECURSORTYPE: [M+H]+
6388 IONMODE: Positive
6389 SPECTRUMTYPE: Centroid
6390 FORMULA: C11H15N3O2
6391 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
6392 INCHI:
6393 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
6394 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6395 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6396 INSTRUMENTTYPE: LC-ESI-Orbitrap
6397 IONIZATION: ESI+
6398 LICENSE: CC BY-NC
6399 COMMENT:
6400 COMPOUND_NAME: Formetanate_1
6401 RETENTION_TIME: 0.7730471
6402 PRECURSOR_MZ: 222.1239
6403 COLLISION_ENERGY:
6404 NUM PEAKS: 13
6405 93.03365 1796.0
6406 107.04935 1981.0
6407 111.04435 82262.0
6408 118.04142 1927.0
6409 120.04462 150907.0
6410 121.03984 67610.0
6411 122.06016 5909.0
6412 122.75254 1678.0
6413 150.98424 1930.0
6414 165.1024 143887.0
6415 173.50876 2616.0
6416 200.05632 2056.0
6417 208.52768 2170.0
6418
6419 SCANNUMBER: 1161
6420 PRECURSORTYPE: [M+H]+
6421 IONMODE: Positive
6422 SPECTRUMTYPE: Centroid
6423 FORMULA: C11H15N3O2
6424 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
6425 INCHI:
6426 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
6427 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6428 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6429 INSTRUMENTTYPE: LC-ESI-Orbitrap
6430 IONIZATION: ESI+
6431 LICENSE: CC BY-NC
6432 COMMENT:
6433 COMPOUND_NAME: Formetanate_2
6434 RETENTION_TIME: 1.13043
6435 PRECURSOR_MZ: 222.1239
6436 COLLISION_ENERGY:
6437 NUM PEAKS: 15
6438 91.05441 6330.0
6439 93.03365 27201.0
6440 107.04935 4024.0
6441 111.04435 131558.0
6442 115.05429 3711.0
6443 117.06996 5571.0
6444 118.04177 4476.0
6445 120.04462 274740.0
6446 121.03984 113412.0
6447 122.06016 7843.0
6448 124.07605 4049.0
6449 135.04427 4178.0
6450 145.06488 3067.0
6451 164.95049 3848.0
6452 165.1024 263802.0
6453
6454 SCANNUMBER: 1328
6455 PRECURSORTYPE: [M+H]+
6456 IONMODE: Positive
6457 SPECTRUMTYPE: Centroid
6458 FORMULA: C12H18N2O2
6459 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
6460 INCHI:
6461 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
6462 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6463 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6464 INSTRUMENTTYPE: LC-ESI-Orbitrap
6465 IONIZATION: ESI+
6466 LICENSE: CC BY-NC
6467 COMMENT:
6468 COMPOUND_NAME: Mexacarbate
6469 RETENTION_TIME: 1.682191
6470 PRECURSOR_MZ: 223.1443
6471 COLLISION_ENERGY:
6472 NUM PEAKS: 5
6473 134.07283 2632951.0
6474 136.07611 26036728.0
6475 150.092 1572118.0
6476 151.09932 54847764.0
6477 166.12282 1541928.0
6478
6479 SCANNUMBER: 3999
6480 PRECURSORTYPE: [M+H]+
6481 IONMODE: Positive
6482 SPECTRUMTYPE: Centroid
6483 FORMULA: C19H21N2OCl
6484 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
6485 INCHI:
6486 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
6487 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6488 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6489 INSTRUMENTTYPE: LC-ESI-Orbitrap
6490 IONIZATION: ESI+
6491 LICENSE: CC BY-NC
6492 COMMENT:
6493 COMPOUND_NAME: Monceren
6494 RETENTION_TIME: 7.14553
6495 PRECURSOR_MZ: 329.1426
6496 COLLISION_ENERGY:
6497 NUM PEAKS: 5
6498 89.03881 550831.0
6499 94.06543 635265.0
6500 106.06545 446416.0
6501 125.01307 512150.0
6502 125.01532 37442116.0
6503
6504 SCANNUMBER: 2271
6505 PRECURSORTYPE: [M+H]+
6506 IONMODE: Positive
6507 SPECTRUMTYPE: Centroid
6508 FORMULA: C16H16N2O4
6509 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
6510 INCHI:
6511 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
6512 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6513 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6514 INSTRUMENTTYPE: LC-ESI-Orbitrap
6515 IONIZATION: ESI+
6516 LICENSE: CC BY-NC
6517 COMMENT:
6518 COMPOUND_NAME: Desmedipham
6519 RETENTION_TIME: 6.430396
6520 PRECURSOR_MZ: 301.1192
6521 COLLISION_ENERGY:
6522 NUM PEAKS: 3
6523 136.03947 1773399.0
6524 154.04993 1002798.0
6525 182.08162 6480130.0
6526
6527 SCANNUMBER: 2458
6528 PRECURSORTYPE: [M+H]+
6529 IONMODE: Positive
6530 SPECTRUMTYPE: Centroid
6531 FORMULA: C16H16N2O4
6532 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
6533 INCHI:
6534 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
6535 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6536 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6537 INSTRUMENTTYPE: LC-ESI-Orbitrap
6538 IONIZATION: ESI+
6539 LICENSE: CC BY-NC
6540 COMMENT:
6541 COMPOUND_NAME: Phenmedipham
6542 RETENTION_TIME: 6.570995
6543 PRECURSOR_MZ: 301.1185
6544 COLLISION_ENERGY:
6545 NUM PEAKS: 2
6546 136.03947 2596929.0
6547 168.06587 7038054.0
6548