Mercurial > repos > recetox > matchms_spectral_similarity

comparison test-data/convert/harmonized_msp_out.msp @ 0:9ff95a1a2705 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:28:07 +0000
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comparison
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-1:000000000000 0:9ff95a1a2705
1 SCANNUMBER: 1161
2 IONMODE: positive
3 SPECTRUMTYPE: Centroid
4 FORMULA: C4H10NO3PS
5 INCHIKEY: YASYVMFAVPKPKE-SECBINFHSA-N
6 SMILES: COP(=O)(N=C(O)C)SC
7 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
8 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
9 IONIZATION: ESI+
10 LICENSE: CC BY-NC
11 COMPOUND_NAME: Acephate
12 RETENTION_TIME: 1.232997
13 PRECURSOR_MZ: 184.0194
14 ADDUCT: [M+H]+
15 INSTRUMENT_TYPE: LC-ESI-Orbitrap
16 NUM PEAKS: 16
17 90.09368 1128.0
18 93.11512 1241.0
19 95.10279 1118.0
20 101.31465 1152.0
21 102.90688 1322.0
22 103.98039 1201.0
23 112.01607 12289.0
24 112.99994 38027.0
25 115.00399 1634.0
26 124.98121 922.0
27 128.97701 9208.0
28 132.57193 1350.0
29 135.84808 1428.0
30 142.99275 16419.0
31 147.94205 1750.0
32 173.5094 2353.0
33
34 SCANNUMBER: 2257
35 IONMODE: positive
36 SPECTRUMTYPE: Centroid
37 FORMULA: C12H11NO2
38 INCHIKEY: CVXBEEMKQHEXEN-UHFFFAOYSA-N
39 SMILES: CN=C(Oc1cccc2c1cccc2)O
40 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
41 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
42 IONIZATION: ESI+
43 LICENSE: CC BY-NC
44 COMPOUND_NAME: Carbaryl
45 RETENTION_TIME: 5.259445
46 PRECURSOR_MZ: 202.0863
47 ADDUCT: [M+H]+
48 INSTRUMENT_TYPE: LC-ESI-Orbitrap
49 NUM PEAKS: 1
50 145.06491 1326147.0
51
52 SCANNUMBER: 1516
53 IONMODE: positive
54 SPECTRUMTYPE: Centroid
55 FORMULA: C8H16NO5P
56 INCHIKEY: VEENJGZXVHKXNB-UHFFFAOYSA-N
57 SMILES: COP(=O)(OC(=CC(=O)N(C)C)C)OC
58 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
59 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
60 IONIZATION: ESI+
61 LICENSE: CC BY-NC
62 COMPOUND_NAME: Dicrotophos
63 RETENTION_TIME: 2.025499
64 PRECURSOR_MZ: 238.0844
65 ADDUCT: [M+H]+
66 INSTRUMENT_TYPE: LC-ESI-Orbitrap
67 NUM PEAKS: 5
68 112.074 102027.0
69 112.07591 9070987.0
70 127.01563 3230337.0
71 193.02605 7897744.0
72 238.08437 2973124.0
73
74 SCANNUMBER: 1865
75 IONMODE: positive
76 SPECTRUMTYPE: Centroid
77 FORMULA: C5H12NO3PS2
78 INCHIKEY: MCWXGJITAZMZEV-UHFFFAOYSA-N
79 SMILES: CN=C(CSP(=S)(OC)OC)O
80 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
81 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
82 IONIZATION: ESI+
83 LICENSE: CC BY-NC
84 COMPOUND_NAME: Dimethoate
85 RETENTION_TIME: 2.866696
86 PRECURSOR_MZ: 230.0072
87 ADDUCT: [M+H]+
88 INSTRUMENT_TYPE: LC-ESI-Orbitrap
89 NUM PEAKS: 8
90 88.0219 548446.0
91 124.98233 183861.0
92 142.99275 722053.0
93 156.95422 80792.0
94 170.97 1426256.0
95 197.98123 240915.0
96 198.96501 5415933.0
97 230.00722 497851.0
98
99 SCANNUMBER: 3852
100 IONMODE: positive
101 SPECTRUMTYPE: Centroid
102 FORMULA: C21H22NO4Cl
103 INCHIKEY: QNBTYORWCCMPQP-UHFFFAOYSA-N
104 SMILES: COc1cc(ccc1OC)C(=CC(=O)N1CCOCC1)c1ccc(cc1)Cl
105 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
106 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
107 IONIZATION: ESI+
108 LICENSE: CC BY-NC
109 COMPOUND_NAME: Dimethomorph
110 RETENTION_TIME: 7.060486
111 PRECURSOR_MZ: 388.1316
112 ADDUCT: [M+H]+
113 INSTRUMENT_TYPE: LC-ESI-Orbitrap
114 NUM PEAKS: 22
115 114.05532 468862.0
116 125.01571 886745.0
117 138.99484 4138370.0
118 155.0705 425164.0
119 165.05519 15513399.0
120 165.06543 350695.0
121 195.08057 386226.0
122 215.0262 490061.0
123 223.07544 702025.0
124 227.02576 230514.0
125 229.04225 216308.0
126 235.07555 241142.0
127 238.09914 1323577.0
128 242.04929 2449236.0
129 243.02142 891584.0
130 257.03726 578874.0
131 258.04443 3232295.0
132 266.0943 358273.0
133 270.04492 608851.0
134 273.06772 3866006.0
135 286.03912 483547.0
136 301.06311 4060551.0
137
138 SCANNUMBER: 1009
139 IONMODE: positive
140 SPECTRUMTYPE: Centroid
141 FORMULA: C2H8NO2PS
142 INCHIKEY: NNKVPIKMPCQWCG-ZCFIWIBFSA-N
143 SMILES: COP(=O)(SC)N
144 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
145 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
146 IONIZATION: ESI+
147 LICENSE: CC BY-NC
148 COMPOUND_NAME: Methamidophos
149 RETENTION_TIME: 1.153307
150 PRECURSOR_MZ: 142.0089
151 ADDUCT: [M+H]+
152 INSTRUMENT_TYPE: LC-ESI-Orbitrap
153 NUM PEAKS: 4
154 98.00042 37721.0
155 109.98272 71172.0
156 112.01607 2867923.0
157 127.99321 75837.0
158
159 SCANNUMBER: 1924
160 IONMODE: positive
161 SPECTRUMTYPE: Centroid
162 FORMULA: C7H13O6P
163 INCHIKEY: GEPDYQSQVLXLEU-UHFFFAOYSA-N
164 SMILES: COC(=O)C=C(OP(=O)(OC)OC)C
165 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
166 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
167 IONIZATION: ESI+
168 LICENSE: CC BY-NC
169 COMPOUND_NAME: Mevinphos
170 RETENTION_TIME: 2.876307
171 PRECURSOR_MZ: 225.0525
172 ADDUCT: [M+H]+
173 INSTRUMENT_TYPE: LC-ESI-Orbitrap
174 NUM PEAKS: 4
175 99.04416 295529.0
176 127.01563 1960973.0
177 193.02605 1150190.0
178 225.05209 101872.0
179
180 SCANNUMBER: 1246
181 IONMODE: positive
182 SPECTRUMTYPE: Centroid
183 FORMULA: C5H12NO4PS
184 INCHIKEY: PZXOQEXFMJCDPG-UHFFFAOYSA-N
185 SMILES: CN=C(CSP(=O)(OC)OC)O
186 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
187 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
188 IONIZATION: ESI+
189 LICENSE: CC BY-NC
190 COMPOUND_NAME: Omethoate
191 RETENTION_TIME: 1.33423
192 PRECURSOR_MZ: 214.0303
193 ADDUCT: [M+H]+
194 INSTRUMENT_TYPE: LC-ESI-Orbitrap
195 NUM PEAKS: 5
196 104.01654 86844.0
197 124.98233 194375.0
198 127.01563 4696021.0
199 128.97701 47970.0
200 142.99275 4310988.0
201
202 SCANNUMBER: 5447
203 IONMODE: positive
204 SPECTRUMTYPE: Centroid
205 FORMULA: C16H20O6P2S3
206 INCHIKEY: WWJZWCUNLNYYAU-UHFFFAOYSA-N
207 SMILES: COP(=S)(Oc1ccc(cc1)Sc1ccc(cc1)OP(=S)(OC)OC)OC
208 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
209 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
210 IONIZATION: ESI+
211 LICENSE: CC BY-NC
212 COMPOUND_NAME: Temephos
213 RETENTION_TIME: 7.736881
214 PRECURSOR_MZ: 466.9978
215 ADDUCT: [M+H]+
216 INSTRUMENT_TYPE: LC-ESI-Orbitrap
217 NUM PEAKS: 44
218 124.98233 218400.0
219 125.00596 124192.0
220 127.01563 590561.0
221 139.02167 79978.0
222 139.05467 105470.0
223 140.95975 428071.0
224 142.99275 7482486.0
225 154.99849 619650.0
226 157.00861 365474.0
227 171.02641 502869.0
228 172.03448 151150.0
229 183.02695 176056.0
230 184.03453 206568.0
231 187.02121 240339.0
232 199.02151 245544.0
233 200.02902 385101.0
234 201.03729 198527.0
235 211.03268 88063.0
236 215.01689 538632.0
237 217.03214 259530.0
238 218.98798 87371.0
239 219.02972 94609.0
240 230.99336 108101.0
241 232.03233 244260.0
242 233.00958 88058.0
243 247.02538 224924.0
244 248.03291 127038.0
245 261.98486 132283.0
246 262.99268 185876.0
247 264.00052 186556.0
248 278.98856 208891.0
249 293.00336 81563.0
250 293.99384 84250.0
251 294.96494 87413.0
252 296.99844 481380.0
253 298.0065 151600.0
254 311.01453 119733.0
255 313.01282 181581.0
256 327.99893 299098.0
257 341.00787 2218540.0
258 342.01566 293721.0
259 356.03104 227870.0
260 357.03922 75786.0
261 387.9765 125383.0
262
263 SCANNUMBER: 1625
264 IONMODE: positive
265 SPECTRUMTYPE: Centroid
266 FORMULA: C4H8O4Cl3P
267 INCHIKEY: NFACJZMKEDPNKN-VKHMYHEASA-N
268 SMILES: COP(=O)(C(C(Cl)(Cl)Cl)O)OC
269 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
270 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
271 IONIZATION: ESI+
272 LICENSE: CC BY-NC
273 COMPOUND_NAME: Trichlorfon
274 RETENTION_TIME: 2.242985
275 PRECURSOR_MZ: 256.9308
276 ADDUCT: [M+H]+
277 INSTRUMENT_TYPE: LC-ESI-Orbitrap
278 NUM PEAKS: 4
279 93.01007 104589.0
280 97.00512 72293.0
281 112.99994 32292.0
282 127.01563 3150219.0
283
284 SCANNUMBER: 2002
285 IONMODE: positive
286 SPECTRUMTYPE: Centroid
287 FORMULA: C8H18NO4PS2
288 INCHIKEY: LESVOLZBIFDZGS-ZETCQYMHSA-N
289 SMILES: CN=C(C(SCCSP(=O)(OC)OC)C)O
290 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
291 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
292 IONIZATION: ESI+
293 LICENSE: CC BY-NC
294 COMPOUND_NAME: Vamidothion
295 RETENTION_TIME: 2.914602
296 PRECURSOR_MZ: 288.0491
297 ADDUCT: [M+H]+
298 INSTRUMENT_TYPE: LC-ESI-Orbitrap
299 NUM PEAKS: 3
300 118.03215 464396.0
301 146.06366 10321336.0
302 288.04907 1456244.0
303
304 SCANNUMBER: 1209
305 IONMODE: positive
306 SPECTRUMTYPE: Centroid
307 FORMULA: C7H14N2O4S
308 INCHIKEY: YRRKLBAKDXSTNC-UHFFFAOYSA-N
309 SMILES: CN=C(ON=CC(S(=O)(=O)C)(C)C)O
310 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
311 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
312 IONIZATION: ESI+
313 LICENSE: CC BY-NC
314 COMPOUND_NAME: Aldicarb sulfone
315 RETENTION_TIME: 1.483623
316 PRECURSOR_MZ: 223.075
317 ADDUCT: [M+H]+
318 INSTRUMENT_TYPE: LC-ESI-Orbitrap
319 NUM PEAKS: 9
320 86.06018 763151.0
321 106.03234 330646.0
322 120.04782 16624.0
323 148.03964 11931.0
324 148.04301 1170924.0
325 166.05334 738329.0
326 208.9567 12192.0
327 223.06381 99297.0
328 223.07454 90546.0
329
330 SCANNUMBER: 4766
331 IONMODE: positive
332 SPECTRUMTYPE: Centroid
333 FORMULA: C20H30N2O5S
334 INCHIKEY: FYZBOYWSHKHDMT-UHFFFAOYSA-N
335 SMILES: CCOC(=O)CCN(C(C)C)SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C
336 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
337 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
338 IONIZATION: ESI+
339 LICENSE: CC BY-NC
340 COMPOUND_NAME: Benfuracarb
341 RETENTION_TIME: 7.163228
342 PRECURSOR_MZ: 411.1956
343 ADDUCT: [M+H]+
344 INSTRUMENT_TYPE: LC-ESI-Orbitrap
345 NUM PEAKS: 22
346 90.03748 30498.0
347 102.00096 69259.0
348 109.02874 31641.0
349 111.08049 29319.0
350 112.07591 44046.0
351 115.05431 43630.0
352 116.07085 30236.0
353 125.00558 53990.0
354 133.0649 58728.0
355 137.05998 23811.0
356 143.04921 51685.0
357 144.05734 107852.0
358 149.04198 61180.0
359 153.0369 175741.0
360 158.11797 70456.0
361 161.06012 99721.0
362 162.0676 971826.0
363 167.01654 45521.0
364 167.05246 131346.0
365 171.0114 23364.0
366 177.03709 172641.0
367 195.04765 2265269.0
368
369 SCANNUMBER: 1209
370 IONMODE: positive
371 SPECTRUMTYPE: Centroid
372 FORMULA: C7H14N2O4S
373 INCHIKEY: CTJBHIROCMPUKL-HOITVRGQSA-N
374 SMILES: CN=C(ON=C(C(S(=O)(=O)C)C)C)O
375 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
376 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
377 IONIZATION: ESI+
378 LICENSE: CC BY-NC
379 COMPOUND_NAME: Butoxycarboxim
380 RETENTION_TIME: 1.483623
381 PRECURSOR_MZ: 223.075
382 ADDUCT: [M+H]+
383 INSTRUMENT_TYPE: LC-ESI-Orbitrap
384 NUM PEAKS: 9
385 86.06018 763151.0
386 106.03234 330646.0
387 120.04782 16624.0
388 148.03964 11931.0
389 148.04301 1170924.0
390 166.05334 738329.0
391 208.9567 12192.0
392 223.06381 99297.0
393 223.07454 90546.0
394
395 SCANNUMBER: 4928
396 IONMODE: positive
397 SPECTRUMTYPE: Centroid
398 FORMULA: C18H26N2O5S
399 INCHIKEY: HAWJXYBZNNRMNO-UHFFFAOYSA-N
400 SMILES: CCCCOC(=O)N(SN(C(=O)Oc1cccc2c1OC(C2)(C)C)C)C
401 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
402 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
403 IONIZATION: ESI+
404 LICENSE: CC BY-NC
405 COMPOUND_NAME: Furathiocarb
406 RETENTION_TIME: 7.19165
407 PRECURSOR_MZ: 383.1642
408 ADDUCT: [M+H]+
409 INSTRUMENT_TYPE: LC-ESI-Orbitrap
410 NUM PEAKS: 49
411 87.02665 170322.0
412 90.03748 426298.0
413 91.05442 232061.0
414 95.04954 175219.0
415 97.01102 504855.0
416 105.0702 848188.0
417 107.04936 404555.0
418 107.08593 329012.0
419 109.02874 370826.0
420 109.0651 289619.0
421 111.0808 200502.0
422 115.05464 651489.0
423 116.06246 367386.0
424 117.07032 300497.0
425 118.07793 135317.0
426 121.06524 216247.0
427 122.03665 593314.0
428 123.04434 862460.0
429 125.00596 4842440.0
430 131.04935 572523.0
431 133.0649 1461373.0
432 134.01871 277355.0
433 134.07285 254631.0
434 135.08093 991426.0
435 137.05998 186090.0
436 139.02167 356706.0
437 139.05775 475631.0
438 143.04967 427124.0
439 144.05734 1163702.0
440 145.0649 273080.0
441 146.07314 822073.0
442 147.04451 460929.0
443 147.08089 234097.0
444 149.00584 154496.0
445 149.04247 1446405.0
446 149.06004 3536863.0
447 153.00082 192002.0
448 153.0374 1282857.0
449 161.06012 1492726.0
450 162.0676 9461931.0
451 163.07562 216378.0
452 164.08348 6924294.0
453 165.09103 228313.0
454 167.01654 354658.0
455 167.05304 10929155.0
456 171.0114 128914.0
457 177.03709 3978125.0
458 180.02414 213051.0
459 195.04765 11849349.0
460
461 SCANNUMBER: 3333
462 IONMODE: positive
463 SPECTRUMTYPE: Centroid
464 FORMULA: C10H11N3OS
465 INCHIKEY: RRVIAQKBTUQODI-UHFFFAOYSA-N
466 SMILES: CN=C(N(c1nc2c(s1)cccc2)C)O
467 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
468 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
469 IONIZATION: ESI+
470 LICENSE: CC BY-NC
471 COMPOUND_NAME: Methabenzthiazuron
472 RETENTION_TIME: 6.711947
473 PRECURSOR_MZ: 222.0702
474 ADDUCT: [M+H]+
475 INSTRUMENT_TYPE: LC-ESI-Orbitrap
476 NUM PEAKS: 8
477 92.0498 456372.0
478 109.01102 367319.0
479 123.01394 375280.0
480 124.02193 2568680.0
481 132.06825 123566.0
482 150.02492 9399192.0
483 163.03316 152108.0
484 165.04836 9598566.0
485
486 SCANNUMBER: 1984
487 IONMODE: positive
488 SPECTRUMTYPE: Centroid
489 FORMULA: C9H16N4OS
490 INCHIKEY: HBPDKDSFLXWOAE-UHFFFAOYSA-N
491 SMILES: CN=C(N(c1nnc(s1)C(C)(C)C)C)O
492 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
493 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
494 IONIZATION: ESI+
495 LICENSE: CC BY-NC
496 COMPOUND_NAME: Tebuthiuron
497 RETENTION_TIME: 4.241355
498 PRECURSOR_MZ: 229.1121
499 ADDUCT: [M+H]+
500 INSTRUMENT_TYPE: LC-ESI-Orbitrap
501 NUM PEAKS: 9
502 88.0219 230604.0
503 89.01719 2030070.0
504 101.04233 435137.0
505 116.0279 20609154.0
506 141.04826 319289.0
507 142.04346 1851694.0
508 156.05936 1133851.0
509 157.06721 6762498.0
510 172.09081 12592908.0
511
512 SCANNUMBER: 2185
513 IONMODE: positive
514 SPECTRUMTYPE: Centroid
515 FORMULA: C9H8N4OS
516 INCHIKEY: HFCYZXMHUIHAQI-UHFFFAOYSA-N
517 SMILES: OC(=Nc1ccccc1)Nc1cnns1
518 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
519 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
520 IONIZATION: ESI+
521 LICENSE: CC BY-NC
522 COMPOUND_NAME: Thidiazuron
523 RETENTION_TIME: 4.909884
524 PRECURSOR_MZ: 221.0497
525 ADDUCT: [M+H]+
526 INSTRUMENT_TYPE: LC-ESI-Orbitrap
527 NUM PEAKS: 7
528 92.04957 154355.0
529 94.0652 188105.0
530 95.04929 172328.0
531 102.0123 2547264.0
532 105.04477 127605.0
533 120.04464 76344.0
534 127.99126 615346.0
535
536 SCANNUMBER: 2307
537 IONMODE: positive
538 SPECTRUMTYPE: Centroid
539 FORMULA: C11H15NO2S
540 INCHIKEY: HEZNVIYQEUHLNI-UHFFFAOYSA-N
541 SMILES: CCSCc1ccccc1OC(=NC)O
542 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
543 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
544 IONIZATION: ESI+
545 LICENSE: CC BY-NC
546 COMPOUND_NAME: Ethiofencarb
547 RETENTION_TIME: 5.074083
548 PRECURSOR_MZ: 226.09
549 ADDUCT: [M+H]+
550 INSTRUMENT_TYPE: LC-ESI-Orbitrap
551 NUM PEAKS: 6
552 95.04929 42106.0
553 105.04477 32913.0
554 107.04936 243964.0
555 120.08101 4266.0
556 134.0966 5759.0
557 147.93529 2678.0
558
559 SCANNUMBER: 2724
560 IONMODE: positive
561 SPECTRUMTYPE: Centroid
562 FORMULA: C11H15NO2S
563 INCHIKEY: YFBPRJGDJKVWAH-UHFFFAOYSA-N
564 SMILES: CN=C(Oc1cc(C)c(c(c1)C)SC)O
565 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
566 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
567 IONIZATION: ESI+
568 LICENSE: CC BY-NC
569 COMPOUND_NAME: Methiocarb
570 RETENTION_TIME: 6.352629
571 PRECURSOR_MZ: 226.0899
572 ADDUCT: [M+H]+
573 INSTRUMENT_TYPE: LC-ESI-Orbitrap
574 NUM PEAKS: 4
575 121.06488 799606.0
576 122.07284 96691.0
577 169.06853 4882474.0
578 226.08951 145633.0
579
580 SCANNUMBER: 1753
581 IONMODE: positive
582 SPECTRUMTYPE: Centroid
583 FORMULA: C12H15NO3
584 INCHIKEY: DUEPRVBVGDRKAG-UHFFFAOYSA-N
585 SMILES: CN=C(Oc1cccc2c1OC(C2)(C)C)O
586 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
587 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
588 IONIZATION: ESI+
589 LICENSE: CC BY-NC
590 COMPOUND_NAME: Carbofuran
591 RETENTION_TIME: 4.14677
592 PRECURSOR_MZ: 222.1128
593 ADDUCT: [M+H]+
594 INSTRUMENT_TYPE: LC-ESI-Orbitrap
595 NUM PEAKS: 10
596 91.05442 804154.0
597 95.04929 737907.0
598 105.03379 225770.0
599 105.04506 153330.0
600 111.04436 105844.0
601 119.04944 164758.0
602 119.0857 227890.0
603 123.04434 10121862.0
604 137.05997 448261.0
605 147.08089 104307.0
606
607 SCANNUMBER: 4866
608 IONMODE: positive
609 SPECTRUMTYPE: Centroid
610 FORMULA: C15H15N2O2Cl
611 INCHIKEY: IVUXTESCPZUGJC-UHFFFAOYSA-N
612 SMILES: Clc1ccc(cc1)Oc1ccc(cc1)NC(=O)N(C)C
613 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
614 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
615 IONIZATION: ESI+
616 LICENSE: CC BY-NC
617 COMPOUND_NAME: Chloroxuron
618 RETENTION_TIME: 6.824893
619 PRECURSOR_MZ: 291.09
620 ADDUCT: [M+H]+
621 INSTRUMENT_TYPE: LC-ESI-Orbitrap
622 NUM PEAKS: 34
623 94.04169 27706.0
624 98.99973 58512.0
625 106.06546 243512.0
626 118.06519 562204.0
627 119.07315 45536.0
628 120.081 78773.0
629 126.99488 83528.0
630 128.06239 310868.0
631 129.01042 87060.0
632 139.00583 288886.0
633 145.0649 99810.0
634 146.06033 24021.0
635 147.06796 35662.0
636 149.01559 36207.0
637 152.00261 21619.0
638 154.06534 101982.0
639 155.06065 198243.0
640 155.07309 108829.0
641 163.03091 1196885.0
642 163.08679 138657.0
643 164.09476 19883.0
644 168.05711 61850.0
645 173.50755 33783.0
646 175.03131 42262.0
647 182.05989 34322.0
648 183.06813 160230.0
649 190.04181 279261.0
650 191.02574 49125.0
651 211.06313 28451.0
652 218.03699 1977628.0
653 219.04449 20961.0
654 233.15379 75598.0
655 246.03224 40845.0
656 249.18484 96150.0
657
658 SCANNUMBER: 2586
659 IONMODE: positive
660 SPECTRUMTYPE: Centroid
661 FORMULA: C10H13N2OCl
662 INCHIKEY: JXCGFZXSOMJFOA-UHFFFAOYSA-N
663 SMILES: OC(=Nc1ccc(c(c1)Cl)C)N(C)C
664 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
665 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
666 IONIZATION: ESI+
667 LICENSE: CC BY-NC
668 COMPOUND_NAME: Chlortoluron
669 RETENTION_TIME: 5.193264
670 PRECURSOR_MZ: 213.0795
671 ADDUCT: [M+H]+
672 INSTRUMENT_TYPE: LC-ESI-Orbitrap
673 NUM PEAKS: 14
674 89.03883 57032.0
675 95.04929 125786.0
676 96.04461 17062.0
677 98.99973 31149.0
678 104.04956 355337.0
679 105.04477 72262.0
680 105.05748 49060.0
681 113.01541 282031.0
682 125.01533 380427.0
683 132.04463 44913.0
684 133.05254 86668.0
685 140.02612 1662428.0
686 153.02165 91587.0
687 168.02145 83345.0
688
689 SCANNUMBER: 2273
690 IONMODE: positive
691 SPECTRUMTYPE: Centroid
692 FORMULA: C11H22N2O
693 INCHIKEY: DQZCVNGCTZLGAQ-UHFFFAOYSA-N
694 SMILES: CN(C(=NC1CCCCCCC1)O)C
695 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
696 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
697 IONIZATION: ESI+
698 LICENSE: CC BY-NC
699 COMPOUND_NAME: Cycluron
700 RETENTION_TIME: 5.00998
701 PRECURSOR_MZ: 199.1809
702 ADDUCT: [M+H]+
703 INSTRUMENT_TYPE: LC-ESI-Orbitrap
704 NUM PEAKS: 4
705 89.07108 1303776.0
706 111.11694 18709.0
707 147.92079 14411.0
708 147.93768 15209.0
709
710 SCANNUMBER: 3582
711 IONMODE: positive
712 SPECTRUMTYPE: Centroid
713 FORMULA: C14H21NO4
714 INCHIKEY: LNJNFVJKDJYTEU-UHFFFAOYSA-N
715 SMILES: CCOc1cc(ccc1OCC)N=C(OC(C)C)O
716 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
717 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
718 IONIZATION: ESI+
719 LICENSE: CC BY-NC
720 COMPOUND_NAME: Diethofencarb
721 RETENTION_TIME: 6.124817
722 PRECURSOR_MZ: 268.1547
723 ADDUCT: [M+H]+
724 INSTRUMENT_TYPE: LC-ESI-Orbitrap
725 NUM PEAKS: 7
726 152.07103 98482.0
727 180.06563 117586.0
728 180.10194 441784.0
729 198.0762 507187.0
730 208.09682 172166.0
731 226.10776 6612320.0
732 268.15411 115526.0
733
734 SCANNUMBER: 5619
735 IONMODE: positive
736 SPECTRUMTYPE: Centroid
737 FORMULA: C14H9N2O2ClF2
738 INCHIKEY: QQQYTWIFVNKMRW-UHFFFAOYSA-N
739 SMILES: O=C(Nc1ccc(cc1)Cl)N=C(c1c(F)cccc1F)O
740 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
741 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
742 IONIZATION: ESI+
743 LICENSE: CC BY-NC
744 COMPOUND_NAME: Diflubenzuron
745 RETENTION_TIME: 6.959446
746 PRECURSOR_MZ: 311.0396
747 ADDUCT: [M+H]+
748 INSTRUMENT_TYPE: LC-ESI-Orbitrap
749 NUM PEAKS: 3
750 141.01498 340685.0
751 158.04167 9035608.0
752 311.03952 2283440.0
753
754 SCANNUMBER: 3192
755 IONMODE: positive
756 SPECTRUMTYPE: Centroid
757 FORMULA: C9H10N2OCl2
758 INCHIKEY: XMTQQYYKAHVGBJ-UHFFFAOYSA-N
759 SMILES: OC(=Nc1ccc(c(c1)Cl)Cl)N(C)C
760 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
761 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
762 IONIZATION: ESI+
763 LICENSE: CC BY-NC
764 COMPOUND_NAME: Diuron
765 RETENTION_TIME: 5.711479
766 PRECURSOR_MZ: 233.0248
767 ADDUCT: [M+H]+
768 INSTRUMENT_TYPE: LC-ESI-Orbitrap
769 NUM PEAKS: 8
770 123.99487 30141.0
771 125.00295 82231.0
772 132.96072 233186.0
773 151.03258 25890.0
774 152.99777 66942.0
775 159.97182 940217.0
776 172.96721 73012.0
777 187.96654 38425.0
778
779 SCANNUMBER: 1320
780 IONMODE: positive
781 SPECTRUMTYPE: Centroid
782 FORMULA: C11H13NO4
783 INCHIKEY: SDKQRNRRDYRQKY-UHFFFAOYSA-N
784 SMILES: CN=C(Oc1ccccc1C1OCCO1)O
785 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
786 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
787 IONIZATION: ESI+
788 LICENSE: CC BY-NC
789 COMPOUND_NAME: Dioxacarb
790 RETENTION_TIME: 2.808769
791 PRECURSOR_MZ: 224.092
792 ADDUCT: [M+H]+
793 INSTRUMENT_TYPE: LC-ESI-Orbitrap
794 NUM PEAKS: 6
795 95.04929 26554.0
796 123.04434 805609.0
797 162.05486 264649.0
798 167.07042 1519113.0
799 208.95668 21966.0
800 224.12801 18664.0
801
802 SCANNUMBER: 1667
803 IONMODE: positive
804 SPECTRUMTYPE: Centroid
805 FORMULA: C11H13NO4
806 INCHIKEY: XEGGRYVFLWGFHI-UHFFFAOYSA-N
807 SMILES: CN=C(Oc1cccc2c1OC(O2)(C)C)O
808 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
809 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
810 IONIZATION: ESI+
811 LICENSE: CC BY-NC
812 COMPOUND_NAME: Bendiocarb
813 RETENTION_TIME: 4.036841
814 PRECURSOR_MZ: 224.092
815 ADDUCT: [M+H]+
816 INSTRUMENT_TYPE: LC-ESI-Orbitrap
817 NUM PEAKS: 4
818 109.02843 576717.0
819 167.07042 2075283.0
820 224.092 50305.0
821 224.12801 22894.0
822
823 SCANNUMBER: 2735
824 IONMODE: positive
825 SPECTRUMTYPE: Centroid
826 FORMULA: C12H17NO2
827 INCHIKEY: DIRFUJHNVNOBMY-VIFPVBQESA-N
828 SMILES: CCC(c1ccccc1OC(=NC)O)C
829 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
830 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
831 IONIZATION: ESI+
832 LICENSE: CC BY-NC
833 COMPOUND_NAME: Fenobucarb
834 RETENTION_TIME: 5.279047
835 PRECURSOR_MZ: 208.1339
836 ADDUCT: [M+H]+
837 INSTRUMENT_TYPE: LC-ESI-Orbitrap
838 NUM PEAKS: 5
839 95.04929 2304002.0
840 151.1118 339052.0
841 152.07103 1283617.0
842 208.13309 261671.0
843 208.15242 67196.0
844
845 SCANNUMBER: 7794
846 IONMODE: positive
847 SPECTRUMTYPE: Centroid
848 FORMULA: C21H11N2O3ClF6
849 INCHIKEY: RYLHNOVXKPXDIP-UHFFFAOYSA-N
850 SMILES: OC(=Nc1ccc(cc1F)Oc1ccc(cc1Cl)C(F)(F)F)N=C(c1c(F)cccc1F)O
851 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
852 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
853 IONIZATION: ESI+
854 LICENSE: CC BY-NC
855 COMPOUND_NAME: Flufenoxuron
856 RETENTION_TIME: 7.258582
857 PRECURSOR_MZ: 489.044
858 ADDUCT: [M+H]+
859 INSTRUMENT_TYPE: LC-ESI-Orbitrap
860 NUM PEAKS: 9
861 140.03102 198040.0
862 141.01498 8731300.0
863 141.02489 125031.0
864 158.04167 5469943.0
865 306.03055 226666.0
866 326.76685 460767.0
867 328.76389 301405.0
868 407.68225 401379.0
869 409.68002 103253.0
870
871 SCANNUMBER: 1879
872 IONMODE: positive
873 SPECTRUMTYPE: Centroid
874 FORMULA: C10H11N2OF3
875 INCHIKEY: RZILCCPWPBTYDO-UHFFFAOYSA-N
876 SMILES: OC(=Nc1cccc(c1)C(F)(F)F)N(C)C
877 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
878 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
879 IONIZATION: ESI+
880 LICENSE: CC BY-NC
881 COMPOUND_NAME: Fluometuron
882 RETENTION_TIME: 4.295248
883 PRECURSOR_MZ: 233.0903
884 ADDUCT: [M+H]+
885 INSTRUMENT_TYPE: LC-ESI-Orbitrap
886 NUM PEAKS: 14
887 133.02617 72647.0
888 140.03056 412576.0
889 141.02579 30382.0
890 145.02599 1001995.0
891 148.03093 43335.0
892 160.03375 16242.0
893 160.037 1435798.0
894 163.0365 19807.0
895 168.02554 576288.0
896 173.03194 272722.0
897 173.50755 34131.0
898 178.04784 113811.0
899 188.03226 109696.0
900 192.06305 82452.0
901
902 SCANNUMBER: 3521
903 IONMODE: positive
904 SPECTRUMTYPE: Centroid
905 FORMULA: C12H10N3OCl
906 INCHIKEY: GPXLRLUVLMHHIK-UHFFFAOYSA-N
907 SMILES: OC(=Nc1ccccc1)Nc1ccnc(c1)Cl
908 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
909 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
910 IONIZATION: ESI+
911 LICENSE: CC BY-NC
912 COMPOUND_NAME: Forchlorfenuron
913 RETENTION_TIME: 6.068144
914 PRECURSOR_MZ: 248.0593
915 ADDUCT: [M+H]+
916 INSTRUMENT_TYPE: LC-ESI-Orbitrap
917 NUM PEAKS: 6
918 93.04498 1144138.0
919 94.06544 222850.0
920 111.05567 15214406.0
921 129.02182 20609304.0
922 137.03458 1954463.0
923 155.00107 2962225.0
924
925 SCANNUMBER: 1109
926 IONMODE: positive
927 SPECTRUMTYPE: Centroid
928 FORMULA: C12H15NO4
929 INCHIKEY: RHSUJRQZTQNSLL-JTQLQIEISA-N
930 SMILES: CN=C(Oc1cccc2c1OC(C2O)(C)C)O
931 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
932 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
933 IONIZATION: ESI+
934 LICENSE: CC BY-NC
935 COMPOUND_NAME: 3-Hydroxycarbofuran
936 RETENTION_TIME: 2.534817
937 PRECURSOR_MZ: 238.1075
938 ADDUCT: [M+H]+
939 INSTRUMENT_TYPE: LC-ESI-Orbitrap
940 NUM PEAKS: 7
941 135.08051 61121.0
942 163.07562 1270756.0
943 181.08611 3459316.0
944 207.06541 67306.0
945 208.95668 38515.0
946 220.09669 446913.0
947 238.10802 398788.0
948
949 SCANNUMBER: 7519
950 IONMODE: positive
951 SPECTRUMTYPE: Centroid
952 FORMULA: C22H17N3O7ClF3
953 INCHIKEY: VBCVPMMZEGZULK-NRFANRHFSA-N
954 SMILES: COC(=O)N(C(=O)N1COC2(C(=N1)c1ccc(cc1C2)Cl)C(=O)OC)c1ccc(cc1)OC(F)(F)F
955 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
956 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
957 IONIZATION: ESI+
958 LICENSE: CC BY-NC
959 COMPOUND_NAME: Indoxacarb
960 RETENTION_TIME: 7.23968
961 PRECURSOR_MZ: 528.0795
962 ADDUCT: [M+H]+
963 INSTRUMENT_TYPE: LC-ESI-Orbitrap
964 NUM PEAKS: 38
965 104.04956 303700.0
966 127.04175 99545.0
967 128.06201 117126.0
968 132.04463 290691.0
969 134.0237 264912.0
970 137.0152 94534.0
971 142.06526 75186.0
972 149.01559 214826.0
973 150.0106 1405054.0
974 155.06065 232073.0
975 160.05058 254333.0
976 162.01057 1521152.0
977 163.01862 86648.0
978 163.03091 132653.0
979 164.02652 208730.0
980 165.03412 90438.0
981 167.0258 357529.0
982 168.02145 1690027.0
983 174.99464 101678.0
984 177.01054 92638.0
985 177.03394 231314.0
986 179.02611 358184.0
987 180.02089 413839.0
988 182.03682 119810.0
989 189.02151 643960.0
990 190.00526 1446936.0
991 190.04744 486518.0
992 194.03688 93119.0
993 195.02061 551503.0
994 203.01863 7362278.0
995 204.00897 308332.0
996 207.02065 269934.0
997 208.01628 221573.0
998 215.04312 81774.0
999 217.01668 489943.0
1000 218.04218 536326.0
1001 219.03232 457473.0
1002 223.01553 87858.0
1003
1004 SCANNUMBER: 3798
1005 IONMODE: positive
1006 SPECTRUMTYPE: Centroid
1007 FORMULA: C18H28N2O3
1008 INCHIKEY: NWUWYYSKZYIQAE-WMCAAGNKSA-N
1009 SMILES: CC(OC(=NC(C(=NC(c1ccc(cc1)C)C)O)C(C)C)O)C
1010 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1011 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1012 IONIZATION: ESI+
1013 LICENSE: CC BY-NC
1014 COMPOUND_NAME: Iprovalicarb
1015 RETENTION_TIME: 6.291288
1016 PRECURSOR_MZ: 321.218
1017 ADDUCT: [M+H]+
1018 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1019 NUM PEAKS: 9
1020 116.07085 2061421.0
1021 117.10262 213026.0
1022 119.0857 8088768.0
1023 144.06569 976637.0
1024 158.11795 349762.0
1025 161.09248 110448.0
1026 186.11298 1809182.0
1027 203.13902 3619220.0
1028 321.21719 658523.0
1029
1030 SCANNUMBER: 2221
1031 IONMODE: positive
1032 SPECTRUMTYPE: Centroid
1033 FORMULA: C12H18N2O
1034 INCHIKEY: PUIYMUZLKQOUOZ-UHFFFAOYSA-N
1035 SMILES: O=C(N(C)C)Nc1ccc(cc1)C(C)C
1036 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1037 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1038 IONIZATION: ESI+
1039 LICENSE: CC BY-NC
1040 COMPOUND_NAME: Isoproturon
1041 RETENTION_TIME: 4.953308
1042 PRECURSOR_MZ: 207.1494
1043 ADDUCT: [M+H]+
1044 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1045 NUM PEAKS: 27
1046 91.05442 804905.0
1047 92.04957 254047.0
1048 93.0575 33128.0
1049 93.07003 116103.0
1050 94.06519 63492.0
1051 95.04929 164116.0
1052 103.05439 51947.0
1053 104.0621 43995.0
1054 105.04477 78368.0
1055 105.06991 101627.0
1056 106.06517 86652.0
1057 107.08415 19657.0
1058 107.08563 575392.0
1059 108.08108 26529.0
1060 109.0651 34575.0
1061 115.05431 109513.0
1062 117.06998 312366.0
1063 118.06519 123299.0
1064 119.0606 36796.0
1065 119.07315 606574.0
1066 120.04464 242145.0
1067 132.08089 72884.0
1068 134.0966 1730390.0
1069 137.09615 58215.0
1070 147.0919 129941.0
1071 162.09142 42617.0
1072 165.10242 74899.0
1073
1074 SCANNUMBER: 3991
1075 IONMODE: positive
1076 SPECTRUMTYPE: Centroid
1077 FORMULA: C9H10N2O2Cl2
1078 INCHIKEY: XKJMBINCVNINCA-UHFFFAOYSA-N
1079 SMILES: CON(C(=Nc1ccc(c(c1)Cl)Cl)O)C
1080 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1081 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1082 IONIZATION: ESI+
1083 LICENSE: CC BY-NC
1084 COMPOUND_NAME: Linuron
1085 RETENTION_TIME: 6.428301
1086 PRECURSOR_MZ: 249.0202
1087 ADDUCT: [M+H]+
1088 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1089 NUM PEAKS: 17
1090 123.99524 160993.0
1091 125.00295 934482.0
1092 126.01085 53171.0
1093 127.0187 34132.0
1094 132.96072 2098030.0
1095 133.96875 42332.0
1096 142.00574 58394.0
1097 153.02165 907640.0
1098 154.02942 31975.0
1099 159.97182 1453641.0
1100 160.97951 1564652.0
1101 165.02161 76894.0
1102 167.0009 34764.0
1103 173.98759 32777.0
1104 181.0168 457538.0
1105 182.02429 570846.0
1106 216.99352 182540.0
1107
1108 SCANNUMBER: 2948
1109 IONMODE: positive
1110 SPECTRUMTYPE: Centroid
1111 FORMULA: C9H11N2O2Br
1112 INCHIKEY: WLFDQEVORAMCIM-UHFFFAOYSA-N
1113 SMILES: CON(C(=O)Nc1ccc(cc1)Br)C
1114 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1115 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1116 IONIZATION: ESI+
1117 LICENSE: CC BY-NC
1118 COMPOUND_NAME: Metobromuron
1119 RETENTION_TIME: 5.555997
1120 PRECURSOR_MZ: 259.0081
1121 ADDUCT: [M+H]+
1122 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1123 NUM PEAKS: 15
1124 90.03403 60649.0
1125 91.04183 2389714.0
1126 92.04957 214805.0
1127 93.0575 47461.0
1128 110.06014 105724.0
1129 119.0606 1438162.0
1130 120.06829 52547.0
1131 131.06062 84354.0
1132 142.94916 1281698.0
1133 147.05553 745419.0
1134 148.06332 717928.0
1135 169.95995 3654354.0
1136 170.96819 2866842.0
1137 183.97557 70285.0
1138 226.98169 352678.0
1139
1140 SCANNUMBER: 2345
1141 IONMODE: positive
1142 SPECTRUMTYPE: Centroid
1143 FORMULA: C9H11N2O2Cl
1144 INCHIKEY: LKJPSUCKSLORMF-UHFFFAOYSA-N
1145 SMILES: CON(C(=O)Nc1ccc(cc1)Cl)C
1146 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1147 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1148 IONIZATION: ESI+
1149 LICENSE: CC BY-NC
1150 COMPOUND_NAME: Monolinuron
1151 RETENTION_TIME: 5.086284
1152 PRECURSOR_MZ: 215.0587
1153 ADDUCT: [M+H]+
1154 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1155 NUM PEAKS: 16
1156 90.03403 245033.0
1157 91.04183 266487.0
1158 92.0498 149734.0
1159 93.0575 65470.0
1160 98.99973 5081895.0
1161 100.00744 171810.0
1162 119.0606 1725493.0
1163 120.06829 76212.0
1164 126.01085 4292995.0
1165 127.01831 4179362.0
1166 131.06062 91755.0
1167 140.02657 95768.0
1168 141.02174 52283.0
1169 147.05553 873918.0
1170 148.06332 1071865.0
1171 183.03224 448058.0
1172
1173 SCANNUMBER: 6056
1174 IONMODE: positive
1175 SPECTRUMTYPE: Centroid
1176 FORMULA: C17H19NO4
1177 INCHIKEY: HJUFTIJOISQSKQ-UHFFFAOYSA-N
1178 SMILES: CCOC(=NCCOc1ccc(cc1)Oc1ccccc1)O
1179 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1180 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1181 IONIZATION: ESI+
1182 LICENSE: CC BY-NC
1183 COMPOUND_NAME: Fenoxycarb
1184 RETENTION_TIME: 7.007411
1185 PRECURSOR_MZ: 302.1392
1186 ADDUCT: [M+H]+
1187 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1188 NUM PEAKS: 4
1189 88.03963 3398675.0
1190 116.07085 7870537.0
1191 256.09756 3714539.0
1192 302.13986 4154405.0
1193
1194 SCANNUMBER: 1173
1195 IONMODE: positive
1196 SPECTRUMTYPE: Centroid
1197 FORMULA: C9H12N2O
1198 INCHIKEY: XXOYNJXVWVNOOJ-UHFFFAOYSA-N
1199 SMILES: CN(C(=Nc1ccccc1)O)C
1200 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1201 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1202 IONIZATION: ESI+
1203 LICENSE: CC BY-NC
1204 COMPOUND_NAME: Fenuron
1205 RETENTION_TIME: 2.603287
1206 PRECURSOR_MZ: 165.1026
1207 ADDUCT: [M+H]+
1208 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1209 NUM PEAKS: 8
1210 90.94795 13666.0
1211 92.04957 465012.0
1212 93.0575 10288.0
1213 95.0478 10698.0
1214 95.04929 620773.0
1215 104.96333 7099.0
1216 105.04477 391134.0
1217 120.04464 89335.0
1218
1219 SCANNUMBER: 2001
1220 IONMODE: positive
1221 SPECTRUMTYPE: Centroid
1222 FORMULA: C11H15NO2
1223 INCHIKEY: QBSJMKIUCUGGNG-UHFFFAOYSA-N
1224 SMILES: CN=C(Oc1ccccc1C(C)C)O
1225 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1226 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1227 IONIZATION: ESI+
1228 LICENSE: CC BY-NC
1229 COMPOUND_NAME: Isoprocarb
1230 RETENTION_TIME: 4.552796
1231 PRECURSOR_MZ: 194.1181
1232 ADDUCT: [M+H]+
1233 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1234 NUM PEAKS: 4
1235 95.04929 1741248.0
1236 137.09615 1255669.0
1237 152.07103 658146.0
1238 194.11743 393850.0
1239
1240 SCANNUMBER: 8910
1241 IONMODE: positive
1242 SPECTRUMTYPE: Centroid
1243 FORMULA: C19H18N3O4Cl
1244 INCHIKEY: HZRSNVGNWUDEFX-UHFFFAOYSA-N
1245 SMILES: COC(=O)N(c1ccccc1COc1ccn(n1)c1ccc(cc1)Cl)OC
1246 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1247 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1248 IONIZATION: ESI+
1249 LICENSE: CC BY-NC
1250 COMPOUND_NAME: Pyraclostrobin
1251 RETENTION_TIME: 7.421628
1252 PRECURSOR_MZ: 388.107
1253 ADDUCT: [M+H]+
1254 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1255 NUM PEAKS: 11
1256 162.0554 983545.0
1257 163.06332 1950324.0
1258 164.07108 4818863.0
1259 194.08186 23217608.0
1260 296.05423 282175.0
1261 296.05969 5986147.0
1262 324.05402 1024635.0
1263 356.07611 701579.0
1264 356.08151 2958382.0
1265 357.08807 317478.0
1266 388.10776 6476718.0
1267
1268 SCANNUMBER: 3358
1269 IONMODE: positive
1270 SPECTRUMTYPE: Centroid
1271 FORMULA: C14H20N2O
1272 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
1273 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
1274 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1275 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1276 IONIZATION: ESI+
1277 LICENSE: CC BY-NC
1278 COMPOUND_NAME: Siduron_1
1279 RETENTION_TIME: 5.922128
1280 PRECURSOR_MZ: 233.1652
1281 ADDUCT: [M+H]+
1282 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1283 NUM PEAKS: 8
1284 92.0498 933541.0
1285 93.0575 170423.0
1286 94.06544 14211722.0
1287 95.04929 2073643.0
1288 97.10134 599721.0
1289 105.04506 1075144.0
1290 120.04464 1602718.0
1291 137.07117 1760320.0
1292
1293 SCANNUMBER: 3451
1294 IONMODE: positive
1295 SPECTRUMTYPE: Centroid
1296 FORMULA: C14H20N2O
1297 INCHIKEY: JXVIIQLNUPXOII-UHFFFAOYSA-N
1298 SMILES: CC1CCCCC1NC(=Nc1ccccc1)O
1299 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1300 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1301 IONIZATION: ESI+
1302 LICENSE: CC BY-NC
1303 COMPOUND_NAME: Siduron_2
1304 RETENTION_TIME: 6.048454
1305 PRECURSOR_MZ: 233.1654
1306 ADDUCT: [M+H]+
1307 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1308 NUM PEAKS: 8
1309 92.04957 227079.0
1310 93.0575 48287.0
1311 94.06519 3308508.0
1312 95.04929 491391.0
1313 97.10134 147324.0
1314 105.04477 331107.0
1315 120.04464 414038.0
1316 137.07117 494688.0
1317
1318 SCANNUMBER: 6489
1319 IONMODE: positive
1320 SPECTRUMTYPE: Centroid
1321 FORMULA: C12H16NOClS
1322 INCHIKEY: QHTQREMOGMZHJV-UHFFFAOYSA-N
1323 SMILES: CCN(C(=O)SCc1ccc(cc1)Cl)CC
1324 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1325 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1326 IONIZATION: ESI+
1327 LICENSE: CC BY-NC
1328 COMPOUND_NAME: Thiobencarb
1329 RETENTION_TIME: 7.094566
1330 PRECURSOR_MZ: 258.0717
1331 ADDUCT: [M+H]+
1332 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1333 NUM PEAKS: 3
1334 89.03883 1114558.0
1335 98.99973 585236.0
1336 125.01533 28327212.0
1337
1338 SCANNUMBER: 5946
1339 IONMODE: positive
1340 SPECTRUMTYPE: Centroid
1341 FORMULA: C15H10N2O3ClF3
1342 INCHIKEY: XAIPTRIXGHTTNT-UHFFFAOYSA-N
1343 SMILES: O=C(N=C(c1ccccc1Cl)O)Nc1ccc(cc1)OC(F)(F)F
1344 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1345 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1346 IONIZATION: ESI+
1347 LICENSE: CC BY-NC
1348 COMPOUND_NAME: Triflumuron
1349 RETENTION_TIME: 6.978649
1350 PRECURSOR_MZ: 359.0412
1351 ADDUCT: [M+H]+
1352 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1353 NUM PEAKS: 7
1354 113.01541 658622.0
1355 129.01042 138249.0
1356 138.011 140957.0
1357 138.99484 9851099.0
1358 139.00452 474854.0
1359 156.02116 3353307.0
1360 178.04784 200379.0
1361
1362 SCANNUMBER: 3629
1363 IONMODE: positive
1364 SPECTRUMTYPE: Centroid
1365 FORMULA: C10H13NO2
1366 INCHIKEY: VXPLXMJHHKHSOA-UHFFFAOYSA-N
1367 SMILES: CC(OC(=Nc1ccccc1)O)C
1368 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1369 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1370 IONIZATION: ESI+
1371 LICENSE: CC BY-NC
1372 COMPOUND_NAME: Propham
1373 RETENTION_TIME: 6.134321
1374 PRECURSOR_MZ: 180.1022
1375 ADDUCT: [M+H]+
1376 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1377 NUM PEAKS: 13
1378 91.05442 8291.0
1379 93.0575 2806.0
1380 95.04929 8647.0
1381 96.04461 67785.0
1382 97.02845 206258.0
1383 105.0335 4841.0
1384 105.04477 6538.0
1385 106.02882 185730.0
1386 109.02843 2611.0
1387 117.0574 2236.0
1388 124.03935 187312.0
1389 134.0237 14609.0
1390 152.0343 3135.0
1391
1392 SCANNUMBER: 1562
1393 IONMODE: positive
1394 SPECTRUMTYPE: Centroid
1395 FORMULA: C11H15NO3
1396 INCHIKEY: ISRUGXGCCGIOQO-UHFFFAOYSA-N
1397 SMILES: CN=C(Oc1ccccc1OC(C)C)O
1398 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1399 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1400 IONIZATION: ESI+
1401 LICENSE: CC BY-NC
1402 COMPOUND_NAME: Propoxur
1403 RETENTION_TIME: 3.894733
1404 PRECURSOR_MZ: 210.1129
1405 ADDUCT: [M+H]+
1406 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1407 NUM PEAKS: 6
1408 93.03366 11976.0
1409 111.04436 1112660.0
1410 153.09126 254920.0
1411 168.06589 785437.0
1412 199.97662 26875.0
1413 210.11256 38244.0
1414
1415 SCANNUMBER: 4942
1416 IONMODE: positive
1417 SPECTRUMTYPE: Centroid
1418 FORMULA: C12H16N2OCl2
1419 INCHIKEY: CCGPUGMWYLICGL-UHFFFAOYSA-N
1420 SMILES: CCCCN(C(=Nc1ccc(c(c1)Cl)Cl)O)C
1421 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1422 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1423 IONIZATION: ESI+
1424 LICENSE: CC BY-NC
1425 COMPOUND_NAME: Neburon
1426 RETENTION_TIME: 6.834164
1427 PRECURSOR_MZ: 275.0721
1428 ADDUCT: [M+H]+
1429 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1430 NUM PEAKS: 12
1431 88.11217 614563.0
1432 114.09161 31817.0
1433 123.99487 30163.0
1434 125.00258 66386.0
1435 127.01831 315476.0
1436 132.96072 198326.0
1437 152.99777 149347.0
1438 159.97182 1502459.0
1439 161.98734 127589.0
1440 172.9666 45053.0
1441 173.50816 20256.0
1442 187.96652 106090.0
1443
1444 SCANNUMBER: 1410
1445 IONMODE: positive
1446 SPECTRUMTYPE: Centroid
1447 FORMULA: C11H18N4O2
1448 INCHIKEY: YFGYUFNIOHWBOB-UHFFFAOYSA-N
1449 SMILES: CN(C(=O)Oc1nc(nc(c1C)C)N(C)C)C
1450 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1451 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1452 IONIZATION: ESI+
1453 LICENSE: CC BY-NC
1454 COMPOUND_NAME: Pirimicarb
1455 RETENTION_TIME: 2.886323
1456 PRECURSOR_MZ: 239.1508
1457 ADDUCT: [M+H]+
1458 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1459 NUM PEAKS: 16
1460 85.07622 1062158.0
1461 94.05271 17085.0
1462 109.07641 1234692.0
1463 123.0557 18419.0
1464 124.06345 155955.0
1465 137.07117 726268.0
1466 138.0789 659866.0
1467 139.08681 37108.0
1468 150.10287 446134.0
1469 152.08211 433568.0
1470 166.09756 38582.0
1471 167.10577 250650.0
1472 168.11327 14402.0
1473 180.11363 53047.0
1474 182.12914 1046026.0
1475 195.16029 68565.0
1476
1477 SCANNUMBER: 3089
1478 IONMODE: positive
1479 SPECTRUMTYPE: Centroid
1480 FORMULA: C12H17NO2
1481 INCHIKEY: DTAPQAJKAFRNJB-UHFFFAOYSA-N
1482 SMILES: CN=C(Oc1cc(C)cc(c1)C(C)C)O
1483 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1484 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1485 IONIZATION: ESI+
1486 LICENSE: CC BY-NC
1487 COMPOUND_NAME: Promecarb
1488 RETENTION_TIME: 5.65392
1489 PRECURSOR_MZ: 208.1339
1490 ADDUCT: [M+H]+
1491 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1492 NUM PEAKS: 3
1493 109.0651 1911986.0
1494 151.1118 3833728.0
1495 208.13309 173991.0
1496
1497 SCANNUMBER: 2984
1498 IONMODE: positive
1499 SPECTRUMTYPE: Centroid
1500 FORMULA: C9H17N5S
1501 INCHIKEY: RQVYBGPQFYCBGX-UHFFFAOYSA-N
1502 SMILES: CCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
1503 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1504 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1505 IONIZATION: ESI+
1506 LICENSE: CC BY-NC
1507 COMPOUND_NAME: Ametryn
1508 RETENTION_TIME: 4.38309
1509 PRECURSOR_MZ: 228.1282
1510 ADDUCT: [M+H]+
1511 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1512 NUM PEAKS: 15
1513 85.05116 494786.0
1514 91.03273 2410460.0
1515 96.05421 57071.0
1516 96.05572 4102907.0
1517 102.03746 125646.0
1518 110.04619 527391.0
1519 113.08218 433234.0
1520 116.0279 3479269.0
1521 138.07761 1659836.0
1522 140.09331 43027.0
1523 144.05919 1428619.0
1524 158.04967 1355067.0
1525 184.06534 61690.0
1526 186.08095 4152044.0
1527 228.12772 94575.0
1528
1529 SCANNUMBER: 7002
1530 IONMODE: positive
1531 SPECTRUMTYPE: Centroid
1532 FORMULA: C22H17N3O5
1533 INCHIKEY: WFDXOXNFNRHQEC-UHFFFAOYSA-N
1534 SMILES: COC=C(c1ccccc1Oc1ncnc(c1)Oc1ccccc1C#N)C(=O)OC
1535 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1536 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1537 IONIZATION: ESI+
1538 LICENSE: CC BY-NC
1539 COMPOUND_NAME: Azoxystrobin
1540 RETENTION_TIME: 6.9269
1541 PRECURSOR_MZ: 404.1249
1542 ADDUCT: [M+H]+
1543 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1544 NUM PEAKS: 46
1545 120.04499 298934.0
1546 129.04543 475852.0
1547 130.0406 263606.0
1548 133.05293 386291.0
1549 134.06076 1413032.0
1550 141.04556 164042.0
1551 143.06114 793237.0
1552 145.02927 438571.0
1553 145.0527 469026.0
1554 155.06116 174099.0
1555 156.04523 1265874.0
1556 169.04019 657911.0
1557 170.04799 171763.0
1558 171.03239 360415.0
1559 171.05582 571918.0
1560 172.03992 1796369.0
1561 173.04782 282353.0
1562 177.05542 349400.0
1563 182.04868 292236.0
1564 182.0724 305597.0
1565 183.05617 4029271.0
1566 199.05089 723420.0
1567 200.03506 1025293.0
1568 201.04263 1807636.0
1569 201.06636 510108.0
1570 210.04311 1974682.0
1571 210.0668 342264.0
1572 211.05078 355209.0
1573 216.06657 1168439.0
1574 246.07988 182890.0
1575 272.0834 1282380.0
1576 273.06769 795436.0
1577 273.0907 1168355.0
1578 274.07443 221912.0
1579 275.08304 260482.0
1580 287.08322 453884.0
1581 288.06744 172169.0
1582 300.07855 1244681.0
1583 301.08551 3241347.0
1584 312.07855 219216.0
1585 315.10245 205186.0
1586 316.10916 292099.0
1587 328.07382 3766201.0
1588 329.08087 15964814.0
1589 344.10461 2718360.0
1590 372.10004 167044.0
1591
1592 SCANNUMBER: 7850
1593 IONMODE: positive
1594 SPECTRUMTYPE: Centroid
1595 FORMULA: C20H23NO3
1596 INCHIKEY: CJPQIRJHIZUAQP-INIZCTEOSA-N
1597 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)Cc1ccccc1)C
1598 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1599 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1600 IONIZATION: ESI+
1601 LICENSE: CC BY-NC
1602 COMPOUND_NAME: Benalaxyl
1603 RETENTION_TIME: 7.079875
1604 PRECURSOR_MZ: 326.1756
1605 ADDUCT: [M+H]+
1606 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1607 NUM PEAKS: 8
1608 91.05441 11560916.0
1609 105.0702 367839.0
1610 106.06546 647312.0
1611 120.081 385637.0
1612 121.08883 11501126.0
1613 122.09673 517871.0
1614 133.08878 546024.0
1615 148.11217 23207426.0
1616
1617 SCANNUMBER: 6328
1618 IONMODE: positive
1619 SPECTRUMTYPE: Centroid
1620 FORMULA: C18H12N2OCl2
1621 INCHIKEY: WYEMLYFITZORAB-UHFFFAOYSA-N
1622 SMILES: Clc1ccc(cc1)c1ccccc1N=C(c1cccnc1Cl)O
1623 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1624 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1625 IONIZATION: ESI+
1626 LICENSE: CC BY-NC
1627 COMPOUND_NAME: Boscalid
1628 RETENTION_TIME: 6.811709
1629 PRECURSOR_MZ: 343.0408
1630 ADDUCT: [M+H]+
1631 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1632 NUM PEAKS: 27
1633 96.04461 588528.0
1634 111.99506 131288.0
1635 112.03961 562594.0
1636 114.01087 183518.0
1637 130.00558 256565.0
1638 139.99011 1220289.0
1639 152.06248 66998.0
1640 216.08105 60699.0
1641 227.07349 93814.0
1642 228.08148 96430.0
1643 229.08876 93365.0
1644 230.03716 77307.0
1645 238.04195 58994.0
1646 242.08464 181011.0
1647 243.09259 680474.0
1648 244.09969 317520.0
1649 253.07672 424600.0
1650 254.08458 657164.0
1651 264.05807 118437.0
1652 270.07944 187992.0
1653 271.08762 5868577.0
1654 272.09424 5476461.0
1655 279.0686 68522.0
1656 289.05276 1245064.0
1657 305.04871 107573.0
1658 306.05643 72921.0
1659 307.06335 2958245.0
1660
1661 SCANNUMBER: 2756
1662 IONMODE: positive
1663 SPECTRUMTYPE: Centroid
1664 FORMULA: C12H16N2O3
1665 INCHIKEY: AMRQXHFXNZFDCH-VIFPVBQESA-N
1666 SMILES: CCN=C(C(OC(=Nc1ccccc1)O)C)O
1667 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1668 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1669 IONIZATION: ESI+
1670 LICENSE: CC BY-NC
1671 COMPOUND_NAME: Carbetamide
1672 RETENTION_TIME: 3.923062
1673 PRECURSOR_MZ: 237.1238
1674 ADDUCT: [M+H]+
1675 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1676 NUM PEAKS: 12
1677 85.07622 86855.0
1678 100.07591 86451.0
1679 118.08654 1614784.0
1680 120.04464 757563.0
1681 126.01047 99599.0
1682 138.05496 54640.0
1683 144.06567 88684.0
1684 164.0705 45687.0
1685 192.0659 2143350.0
1686 237.07993 102575.0
1687 237.09068 314588.0
1688 237.12401 187935.0
1689
1690 SCANNUMBER: 6914
1691 IONMODE: positive
1692 SPECTRUMTYPE: Centroid
1693 FORMULA: C15H14N3O3Cl2F3
1694 INCHIKEY: MLKCGVHIFJBRCD-JTQLQIEISA-N
1695 SMILES: CCOC(=O)C(Cc1cc(c(cc1Cl)F)n1nc(n(c1=O)C(F)F)C)Cl
1696 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1697 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1698 IONIZATION: ESI+
1699 LICENSE: CC BY-NC
1700 COMPOUND_NAME: Carfentrazone ethyl
1701 RETENTION_TIME: 6.898515
1702 PRECURSOR_MZ: 412.045
1703 ADDUCT: [M+H]+
1704 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1705 NUM PEAKS: 75
1706 87.03558 102938.0
1707 92.03108 108928.0
1708 140.99028 93612.0
1709 168.00159 290200.0
1710 168.98535 256214.0
1711 169.00954 280404.0
1712 169.99326 139258.0
1713 176.0387 59605.0
1714 176.96758 2472383.0
1715 183.0123 267100.0
1716 183.99632 81664.0
1717 186.01216 91455.0
1718 194.98845 136592.0
1719 195.99637 326492.0
1720 197.00471 52605.0
1721 201.9623 154634.0
1722 203.97847 447264.0
1723 204.96245 1832179.0
1724 206.02895 92544.0
1725 207.03662 171674.0
1726 209.02803 384802.0
1727 209.99982 113563.0
1728 211.00719 472507.0
1729 212.01517 66934.0
1730 213.00288 312895.0
1731 214.01096 51013.0
1732 215.02534 55407.0
1733 220.9915 95557.0
1734 221.97609 58129.0
1735 222.00006 181469.0
1736 223.00748 74723.0
1737 223.9912 1241221.0
1738 226.03568 99992.0
1739 227.98999 56867.0
1740 228.9734 154659.0
1741 228.99759 849754.0
1742 229.9576 291454.0
1743 230.96507 364210.0
1744 231.97353 309882.0
1745 232.98094 634253.0
1746 233.00957 190835.0
1747 233.99303 64478.0
1748 236.01566 50291.0
1749 239.00291 79639.0
1750 240.99757 4112806.0
1751 242.00581 1279056.0
1752 246.98367 100821.0
1753 248.98016 83634.0
1754 248.9865 48588.0
1755 249.9944 112801.0
1756 251.02658 84213.0
1757 252.03403 720952.0
1758 256.96869 464576.0
1759 257.95212 120792.0
1760 258.96021 600062.0
1761 261.00433 486923.0
1762 268.00449 56951.0
1763 268.99277 70677.0
1764 270.00082 107703.0
1765 270.98462 439596.0
1766 274.97897 367619.0
1767 276.97476 4577284.0
1768 280.02945 127558.0
1769 282.0246 396042.0
1770 284.96323 117220.0
1771 288.01102 1894072.0
1772 290.03122 319337.0
1773 298.97946 85527.0
1774 302.03137 2921622.0
1775 303.0383 181158.0
1776 316.00662 372285.0
1777 318.00153 484008.0
1778 320.04153 58056.0
1779 338.00775 410316.0
1780 345.99677 2618042.0
1781
1782 SCANNUMBER: 5260
1783 IONMODE: positive
1784 SPECTRUMTYPE: Centroid
1785 FORMULA: C18H14N5O2BrCl2
1786 INCHIKEY: PSOVNZZNOMJUBI-UHFFFAOYSA-N
1787 SMILES: CN=C(c1cc(C)cc(c1N=C(c1cc(nn1c1ncccc1Cl)Br)O)Cl)O
1788 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1789 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1790 IONIZATION: ESI+
1791 LICENSE: CC BY-NC
1792 COMPOUND_NAME: Chlorantraniliprole
1793 RETENTION_TIME: 6.589343
1794 PRECURSOR_MZ: 481.9785
1795 ADDUCT: [M+H]+
1796 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1797 NUM PEAKS: 4
1798 283.92297 5735542.0
1799 450.93774 4907420.0
1800 463.96796 71876.0
1801 481.97949 1501231.0
1802
1803 SCANNUMBER: 9818
1804 IONMODE: positive
1805 SPECTRUMTYPE: Centroid
1806 FORMULA: C14H8N4Cl2
1807 INCHIKEY: UXADOQPNKNTIHB-UHFFFAOYSA-N
1808 SMILES: Clc1ccccc1c1nnc(nn1)c1ccccc1Cl
1809 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1810 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1811 IONIZATION: ESI+
1812 LICENSE: CC BY-NC
1813 COMPOUND_NAME: Clofentezine
1814 RETENTION_TIME: 7.397017
1815 PRECURSOR_MZ: 303.0207
1816 ADDUCT: [M+H]+
1817 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1818 NUM PEAKS: 5
1819 92.0498 44376.0
1820 102.03414 382179.0
1821 120.04463 495630.0
1822 130.04021 2783936.0
1823 138.01057 2494447.0
1824
1825 SCANNUMBER: 5584
1826 IONMODE: positive
1827 SPECTRUMTYPE: Centroid
1828 FORMULA: C14H15N3
1829 INCHIKEY: HAORKNGNJCEJBX-UHFFFAOYSA-N
1830 SMILES: Cc1nc(Nc2ccccc2)nc(c1)C1CC1
1831 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1832 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1833 IONIZATION: ESI+
1834 LICENSE: CC BY-NC
1835 COMPOUND_NAME: Cyprodinil
1836 RETENTION_TIME: 6.669806
1837 PRECURSOR_MZ: 226.1346
1838 ADDUCT: [M+H]+
1839 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1840 NUM PEAKS: 68
1841 89.03882 250501.0
1842 91.05441 2917894.0
1843 92.0498 1832571.0
1844 92.06236 327913.0
1845 93.0575 7935048.0
1846 94.06544 551055.0
1847 95.04928 1106686.0
1848 104.04984 578815.0
1849 105.04505 751939.0
1850 106.06546 3348979.0
1851 107.07314 366893.0
1852 108.06842 996581.0
1853 108.08108 5293585.0
1854 109.0761 435067.0
1855 110.06014 373109.0
1856 115.0543 340655.0
1857 116.0497 1136768.0
1858 117.0574 936588.0
1859 118.05279 3491518.0
1860 118.06519 1243941.0
1861 119.06059 3591314.0
1862 123.09197 364628.0
1863 124.07606 563904.0
1864 130.06528 192669.0
1865 131.06062 1377516.0
1866 132.06825 1932161.0
1867 133.07642 3211678.0
1868 134.06033 753709.0
1869 142.06525 584454.0
1870 143.06068 1778669.0
1871 143.07307 279220.0
1872 144.05594 191195.0
1873 144.08099 2104332.0
1874 145.07616 882365.0
1875 149.07127 251299.0
1876 156.06825 169085.0
1877 157.0762 329957.0
1878 158.0838 181590.0
1879 159.09198 963940.0
1880 165.06998 303199.0
1881 167.06058 287846.0
1882 167.07332 1087973.0
1883 168.06824 523675.0
1884 168.08109 896186.0
1885 169.07619 575896.0
1886 170.0843 204211.0
1887 171.09184 238779.0
1888 181.07629 410526.0
1889 182.08427 540213.0
1890 182.09682 243307.0
1891 183.07944 619682.0
1892 183.09206 583441.0
1893 184.08746 1461784.0
1894 185.10789 904319.0
1895 191.07323 180652.0
1896 193.07642 1237200.0
1897 194.08405 2240403.0
1898 196.08698 270421.0
1899 197.09528 430359.0
1900 198.10313 664506.0
1901 199.11044 212040.0
1902 207.0918 1191559.0
1903 208.10004 666594.0
1904 209.10754 1644491.0
1905 210.10275 4134248.0
1906 211.11086 699261.0
1907 224.1181 912227.0
1908 226.13422 16374867.0
1909
1910 SCANNUMBER: 614
1911 IONMODE: positive
1912 SPECTRUMTYPE: Centroid
1913 FORMULA: C6H10N6
1914 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
1915 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
1916 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1917 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1918 IONIZATION: ESI+
1919 LICENSE: CC BY-NC
1920 COMPOUND_NAME: Cyromazine_1
1921 RETENTION_TIME: 0.7250975
1922 PRECURSOR_MZ: 167.1043
1923 ADDUCT: [M+H]+
1924 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1925 NUM PEAKS: 9
1926 85.05116 569181.0
1927 108.05576 364390.0
1928 110.0462 49797.0
1929 125.08251 178192.0
1930 127.07288 24861.0
1931 139.07271 33973.0
1932 150.0777 7345.0
1933 151.07292 35146.0
1934 167.10403 54669.0
1935
1936 SCANNUMBER: 946
1937 IONMODE: positive
1938 SPECTRUMTYPE: Centroid
1939 FORMULA: C6H10N6
1940 INCHIKEY: LVQDKIWDGQRHTE-UHFFFAOYSA-N
1941 SMILES: N=c1[nH]c(=NC2CC2)[nH]c(=N)[nH]1
1942 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1943 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1944 IONIZATION: ESI+
1945 LICENSE: CC BY-NC
1946 COMPOUND_NAME: Cyromazine_2
1947 RETENTION_TIME: 1.057777
1948 PRECURSOR_MZ: 167.1043
1949 ADDUCT: [M+H]+
1950 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1951 NUM PEAKS: 12
1952 85.05095 323769.0
1953 100.08693 5287.0
1954 108.05576 223896.0
1955 110.0462 30873.0
1956 112.06189 4105.0
1957 125.08213 95867.0
1958 127.07288 11228.0
1959 139.07271 22781.0
1960 150.0777 3986.0
1961 151.07292 16833.0
1962 155.01868 3272.0
1963 167.10403 33800.0
1964
1965 SCANNUMBER: 7508
1966 IONMODE: positive
1967 SPECTRUMTYPE: Centroid
1968 FORMULA: C19H22N2O3
1969 INCHIKEY: WXUZAHCNPWONDH-UHFFFAOYSA-N
1970 SMILES: CON=C(c1ccccc1COc1cc(C)ccc1C)C(=NC)O
1971 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
1972 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
1973 IONIZATION: ESI+
1974 LICENSE: CC BY-NC
1975 COMPOUND_NAME: Dimoxystrobin
1976 RETENTION_TIME: 7.042906
1977 PRECURSOR_MZ: 327.1716
1978 ADDUCT: [M+H]+
1979 INSTRUMENT_TYPE: LC-ESI-Orbitrap
1980 NUM PEAKS: 25
1981 89.03882 267042.0
1982 91.05465 1177860.0
1983 92.05786 587003.0
1984 106.06546 63219.0
1985 116.0497 4287725.0
1986 117.0574 207058.0
1987 118.06553 62777.0
1988 121.06523 72575.0
1989 121.08883 992075.0
1990 122.09238 613096.0
1991 134.06033 559976.0
1992 135.08092 79495.0
1993 148.07639 58182.0
1994 148.11266 1671042.0
1995 149.10986 53924.0
1996 149.11572 1649040.0
1997 178.0778 129475.0
1998 180.08119 207313.0
1999 193.10162 104706.0
2000 194.09711 110382.0
2001 195.10469 223024.0
2002 221.09647 105352.0
2003 222.09152 46935.0
2004 222.10396 66419.0
2005 223.09956 719508.0
2006
2007 SCANNUMBER: 11226
2008 IONMODE: positive
2009 SPECTRUMTYPE: Centroid
2010 FORMULA: C20H22N2O
2011 INCHIKEY: DMYHGDXADUDKCQ-UHFFFAOYSA-N
2012 SMILES: CC(c1ccc(cc1)CCOc1ncnc2c1cccc2)(C)C
2013 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2014 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2015 IONIZATION: ESI+
2016 LICENSE: CC BY-NC
2017 COMPOUND_NAME: Fenazaquin
2018 RETENTION_TIME: 7.977267
2019 PRECURSOR_MZ: 307.1813
2020 ADDUCT: [M+H]+
2021 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2022 NUM PEAKS: 14
2023 91.05441 199112.0
2024 103.05439 73599.0
2025 104.04984 64148.0
2026 105.0702 917430.0
2027 117.06997 181158.0
2028 119.0857 712865.0
2029 121.10135 76811.0
2030 130.02905 143777.0
2031 131.08598 2116571.0
2032 133.10155 485868.0
2033 145.10149 85536.0
2034 146.10915 4833104.0
2035 147.05551 4215618.0
2036 161.13255 3701806.0
2037
2038 SCANNUMBER: 5614
2039 IONMODE: positive
2040 SPECTRUMTYPE: Centroid
2041 FORMULA: C14H17NO2Cl2
2042 INCHIKEY: VDLGAVXLJYLFDH-UHFFFAOYSA-N
2043 SMILES: OC(=Nc1ccc(c(c1Cl)Cl)O)C1(C)CCCCC1
2044 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2045 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2046 IONIZATION: ESI+
2047 LICENSE: CC BY-NC
2048 COMPOUND_NAME: Fenhexamid
2049 RETENTION_TIME: 6.679342
2050 PRECURSOR_MZ: 302.0717
2051 ADDUCT: [M+H]+
2052 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2053 NUM PEAKS: 6
2054 95.01299 111399.0
2055 97.10134 4001007.0
2056 142.00574 470488.0
2057 143.0134 1124724.0
2058 177.98218 162637.0
2059 302.0708 49250.0
2060
2061 SCANNUMBER: 10879
2062 IONMODE: positive
2063 SPECTRUMTYPE: Centroid
2064 FORMULA: C24H27N3O4
2065 INCHIKEY: YYJNOYZRYGDPNH-UHFFFAOYSA-N
2066 SMILES: Cc1nn(c(c1C=NOCc1ccc(cc1)C(=O)OC(C)(C)C)Oc1ccccc1)C
2067 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2068 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2069 IONIZATION: ESI+
2070 LICENSE: CC BY-NC
2071 COMPOUND_NAME: Fenpyroximate
2072 RETENTION_TIME: 7.825895
2073 PRECURSOR_MZ: 422.2081
2074 ADDUCT: [M+H]+
2075 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2076 NUM PEAKS: 90
2077 91.04206 117996.0
2078 91.05465 106024.0
2079 92.0498 87696.0
2080 93.05774 260654.0
2081 94.04169 108699.0
2082 95.04953 62385.0
2083 95.06073 350683.0
2084 96.06861 923552.0
2085 104.04984 232471.0
2086 106.06546 218843.0
2087 107.02439 77423.0
2088 107.04966 430579.0
2089 109.04004 148437.0
2090 110.0716 266167.0
2091 111.05566 267693.0
2092 112.06348 143921.0
2093 113.07121 165810.0
2094 117.05774 475621.0
2095 118.06553 207059.0
2096 121.0638 98676.0
2097 121.07632 211577.0
2098 122.07175 1015735.0
2099 123.05569 588803.0
2100 124.05084 136544.0
2101 129.05762 234973.0
2102 130.06567 646047.0
2103 131.06102 64470.0
2104 131.07352 162979.0
2105 132.04504 124496.0
2106 132.06866 204911.0
2107 135.04469 1656891.0
2108 136.05099 82782.0
2109 137.05911 95506.0
2110 138.06671 5569473.0
2111 139.0507 103856.0
2112 141.05769 86459.0
2113 142.05298 63910.0
2114 142.0657 196862.0
2115 143.06068 233150.0
2116 143.07355 214610.0
2117 144.0448 925002.0
2118 144.06847 64229.0
2119 144.08099 258802.0
2120 145.0527 116335.0
2121 145.06537 86828.0
2122 145.07661 796518.0
2123 146.06033 143788.0
2124 146.08401 227348.0
2125 155.04976 327910.0
2126 155.06065 279544.0
2127 156.06877 75745.0
2128 157.05295 67758.0
2129 157.0614 631707.0
2130 157.0762 440265.0
2131 158.06033 63862.0
2132 158.08434 1135306.0
2133 159.06828 1092296.0
2134 159.09198 191557.0
2135 160.07613 68662.0
2136 169.07677 248853.0
2137 170.06049 475510.0
2138 170.0843 65958.0
2139 171.05582 124587.0
2140 171.09184 186652.0
2141 172.07626 63322.0
2142 172.08717 90299.0
2143 173.07166 613565.0
2144 174.07939 186701.0
2145 174.10281 124566.0
2146 183.0555 60224.0
2147 185.0714 282332.0
2148 186.05576 83272.0
2149 186.10275 837404.0
2150 187.08711 307005.0
2151 187.11115 179545.0
2152 188.08208 68182.0
2153 188.09454 56664.0
2154 189.10245 172485.0
2155 197.0715 161124.0
2156 198.07919 265419.0
2157 199.07426 148687.0
2158 199.08707 368116.0
2159 200.08215 638373.0
2160 201.10309 239504.0
2161 202.09793 790032.0
2162 214.09836 4878472.0
2163 215.10576 1548726.0
2164 230.09335 285190.0
2165 231.10078 772223.0
2166 366.14682 271014.0
2167
2168 SCANNUMBER: 1609
2169 IONMODE: positive
2170 SPECTRUMTYPE: Centroid
2171 FORMULA: C9H6N3OF3
2172 INCHIKEY: RLQJEEJISHYWON-UHFFFAOYSA-N
2173 SMILES: N#CCN=C(c1cnccc1C(F)(F)F)O
2174 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2175 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2176 IONIZATION: ESI+
2177 LICENSE: CC BY-NC
2178 COMPOUND_NAME: Flonicamid
2179 RETENTION_TIME: 1.603478
2180 PRECURSOR_MZ: 230.054
2181 ADDUCT: [M+H]+
2182 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2183 NUM PEAKS: 22
2184 98.04052 1513015.0
2185 101.01998 130358.0
2186 126.03515 270418.0
2187 128.0309 1130827.0
2188 129.03873 894240.0
2189 134.04785 187862.0
2190 135.03584 106359.0
2191 136.04333 85854.0
2192 140.03102 72212.0
2193 144.02579 576288.0
2194 146.02148 1739781.0
2195 147.02966 723489.0
2196 148.03722 5717933.0
2197 153.04604 178370.0
2198 155.04199 750642.0
2199 156.02586 62411.0
2200 164.03217 431199.0
2201 174.01654 1374723.0
2202 175.0481 152887.0
2203 176.0318 1685318.0
2204 183.0369 1014810.0
2205 203.04269 761411.0
2206
2207 SCANNUMBER: 7721
2208 IONMODE: positive
2209 SPECTRUMTYPE: Centroid
2210 FORMULA: C21H16N4O5ClF
2211 INCHIKEY: UFEODZBUAFNAEU-UHFFFAOYSA-N
2212 SMILES: CON=C(c1ccccc1Oc1ncnc(c1F)Oc1ccccc1Cl)C1=NOCCO1
2213 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2214 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2215 IONIZATION: ESI+
2216 LICENSE: CC BY-NC
2217 COMPOUND_NAME: Fluoxastrobin
2218 RETENTION_TIME: 7.061409
2219 PRECURSOR_MZ: 459.0882
2220 ADDUCT: [M+H]+
2221 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2222 NUM PEAKS: 85
2223 90.03426 262008.0
2224 93.0339 81235.0
2225 95.04953 126363.0
2226 104.04984 132927.0
2227 105.04505 96553.0
2228 106.02911 119639.0
2229 111.04436 132213.0
2230 118.05279 109270.0
2231 119.03689 143696.0
2232 120.04464 501451.0
2233 122.04026 150489.0
2234 129.01041 330269.0
2235 129.04503 292390.0
2236 130.02905 326516.0
2237 130.04021 649052.0
2238 132.04463 118853.0
2239 134.04034 93930.0
2240 138.011 2207225.0
2241 138.99483 184424.0
2242 139.00627 992155.0
2243 144.03229 102927.0
2244 145.04005 956703.0
2245 150.03526 1178492.0
2246 151.00616 106379.0
2247 154.04019 85122.0
2248 157.04028 88434.0
2249 159.036 96008.0
2250 160.02722 141264.0
2251 160.04352 103289.0
2252 161.03488 323066.0
2253 162.03548 140596.0
2254 162.04268 203634.0
2255 162.0554 114359.0
2256 163.00633 194952.0
2257 163.05046 168483.0
2258 164.03441 768408.0
2259 168.00159 464518.0
2260 170.03549 190735.0
2261 175.03069 390492.0
2262 176.0387 156295.0
2263 178.02998 1064297.0
2264 179.00104 397625.0
2265 183.99632 171687.0
2266 188.03847 7591765.0
2267 188.05785 92062.0
2268 189.04591 91704.0
2269 190.04181 129380.0
2270 191.02574 180590.0
2271 202.04166 121581.0
2272 205.04123 347646.0
2273 205.06093 241613.0
2274 214.00674 231209.0
2275 214.0412 97985.0
2276 216.05721 78878.0
2277 218.03612 98376.0
2278 223.00748 102872.0
2279 223.9912 115573.0
2280 225.05933 90781.0
2281 228.04449 112509.0
2282 229.02827 136264.0
2283 230.03622 724472.0
2284 240.04454 142077.0
2285 241.05283 128789.0
2286 244.05261 88750.0
2287 246.0312 274116.0
2288 251.06181 83031.0
2289 252.06947 77596.0
2290 255.03178 103007.0
2291 257.04721 91609.0
2292 266.01273 226670.0
2293 274.06223 117152.0
2294 277.06509 115503.0
2295 278.07285 221625.0
2296 279.05734 137186.0
2297 280.06467 243149.0
2298 304.0531 127719.0
2299 306.0679 3047910.0
2300 313.04251 87383.0
2301 315.03339 303129.0
2302 318.06851 266951.0
2303 331.0636 304000.0
2304 340.02972 444209.0
2305 342.04449 118004.0
2306 367.03973 216560.0
2307 383.03424 104628.0
2308
2309 SCANNUMBER: 3979
2310 IONMODE: positive
2311 SPECTRUMTYPE: Centroid
2312 FORMULA: C17H16NO2F3
2313 INCHIKEY: PTCGDEVVHUXTMP-UHFFFAOYSA-N
2314 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C(F)(F)F)O)C
2315 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2316 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2317 IONIZATION: ESI+
2318 LICENSE: CC BY-NC
2319 COMPOUND_NAME: Flutolanil
2320 RETENTION_TIME: 6.193638
2321 PRECURSOR_MZ: 324.1214
2322 ADDUCT: [M+H]+
2323 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2324 NUM PEAKS: 12
2325 111.04436 4020810.0
2326 121.03985 3392917.0
2327 130.02905 2402830.0
2328 145.02599 877135.0
2329 166.06538 168609.0
2330 173.02094 3306207.0
2331 194.0601 203214.0
2332 214.06641 383897.0
2333 222.05511 217155.0
2334 242.05533 161728.0
2335 242.06139 15929322.0
2336 262.06796 878870.0
2337
2338 SCANNUMBER: 3970
2339 IONMODE: positive
2340 SPECTRUMTYPE: Centroid
2341 FORMULA: C17H19NO4
2342 INCHIKEY: CIEXPHRYOLIQQD-ZDUSSCGKSA-N
2343 SMILES: COC(=O)C(N(c1c(C)cccc1C)C(=O)c1ccco1)C
2344 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2345 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2346 IONIZATION: ESI+
2347 LICENSE: CC BY-NC
2348 COMPOUND_NAME: Furalaxyl
2349 RETENTION_TIME: 6.193638
2350 PRECURSOR_MZ: 302.1392
2351 ADDUCT: [M+H]+
2352 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2353 NUM PEAKS: 1
2354 95.01299 22120298.0
2355
2356 SCANNUMBER: 2732
2357 IONMODE: positive
2358 SPECTRUMTYPE: Centroid
2359 FORMULA: C14H14N2OCl2
2360 INCHIKEY: PZBPKYOVPCNPJY-AWEZNQCLSA-N
2361 SMILES: C=CCOC(c1ccc(cc1Cl)Cl)Cn1cncc1
2362 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2363 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2364 IONIZATION: ESI+
2365 LICENSE: CC BY-NC
2366 COMPOUND_NAME: Imazalil
2367 RETENTION_TIME: 3.913752
2368 PRECURSOR_MZ: 297.0566
2369 ADDUCT: [M+H]+
2370 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2371 NUM PEAKS: 17
2372 102.04659 83349.0
2373 109.0761 370634.0
2374 122.99966 169161.0
2375 129.07021 173674.0
2376 137.01562 175055.0
2377 138.02319 151710.0
2378 141.0703 676682.0
2379 149.01559 103927.0
2380 150.02344 201572.0
2381 158.97626 8128112.0
2382 164.03893 173925.0
2383 172.99223 1736974.0
2384 175.03131 122074.0
2385 176.0387 901695.0
2386 186.97179 139839.0
2387 200.98682 142186.0
2388 255.00883 411510.0
2389
2390 SCANNUMBER: 2109
2391 IONMODE: positive
2392 SPECTRUMTYPE: Centroid
2393 FORMULA: C9H10N5O2Cl
2394 INCHIKEY: YWTYJOPNNQFBPC-UHFFFAOYSA-N
2395 SMILES: O=N(=O)NC1=NCCN1Cc1ccc(nc1)Cl
2396 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2397 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2398 IONIZATION: ESI+
2399 LICENSE: CC BY-NC
2400 COMPOUND_NAME: Imidacloprid
2401 RETENTION_TIME: 3.079668
2402 PRECURSOR_MZ: 256.0602
2403 ADDUCT: [M+H]+
2404 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2405 NUM PEAKS: 36
2406 99.05553 45726.0
2407 105.04505 49039.0
2408 106.06546 54345.0
2409 107.06065 64812.0
2410 113.00283 42520.0
2411 119.04804 44604.0
2412 119.06059 69901.0
2413 120.05593 48869.0
2414 126.01085 269914.0
2415 127.01869 53555.0
2416 128.02625 263416.0
2417 131.06062 65155.0
2418 132.05562 39478.0
2419 133.06364 158210.0
2420 133.076 126641.0
2421 134.07159 138270.0
2422 141.02173 133666.0
2423 146.05891 66316.0
2424 146.0717 317182.0
2425 147.06651 418911.0
2426 148.08702 165957.0
2427 158.07153 211685.0
2428 159.06667 39062.0
2429 159.07906 265140.0
2430 166.01717 43422.0
2431 167.03738 137027.0
2432 173.08266 507123.0
2433 174.09048 481291.0
2434 175.09782 2784924.0
2435 180.03256 49532.0
2436 181.02791 160573.0
2437 191.09306 100802.0
2438 194.04849 73037.0
2439 208.05171 91411.0
2440 209.05724 1316587.0
2441 209.05885 3531093.0
2442
2443 SCANNUMBER: 7168
2444 IONMODE: positive
2445 SPECTRUMTYPE: Centroid
2446 FORMULA: C23H22NO4Cl
2447 INCHIKEY: KWLVWJPJKJMCSH-JOCHJYFZSA-N
2448 SMILES: C#CCOC(c1ccc(cc1)Cl)C(=NCCc1ccc(c(c1)OC)OCC#C)O
2449 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2450 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2451 IONIZATION: ESI+
2452 LICENSE: CC BY-NC
2453 COMPOUND_NAME: Mandipropamid
2454 RETENTION_TIME: 6.964275
2455 PRECURSOR_MZ: 412.1314
2456 ADDUCT: [M+H]+
2457 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2458 NUM PEAKS: 5
2459 204.10207 530532.0
2460 328.11053 16472820.0
2461 356.10495 7175862.0
2462 412.04471 215694.0
2463 412.13226 2828841.0
2464
2465 SCANNUMBER: 7089
2466 IONMODE: positive
2467 SPECTRUMTYPE: Centroid
2468 FORMULA: C14H13N3
2469 INCHIKEY: CIFWZNRJIBNXRE-UHFFFAOYSA-N
2470 SMILES: CC#Cc1nc(Nc2ccccc2)nc(c1)C
2471 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2472 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2473 IONIZATION: ESI+
2474 LICENSE: CC BY-NC
2475 COMPOUND_NAME: Mepanipyrim
2476 RETENTION_TIME: 6.936112
2477 PRECURSOR_MZ: 224.1185
2478 ADDUCT: [M+H]+
2479 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2480 NUM PEAKS: 102
2481 89.03882 517274.0
2482 90.03403 2492239.0
2483 91.04182 279822.0
2484 91.05441 689902.0
2485 92.0498 1156467.0
2486 93.0575 1581720.0
2487 94.04169 907699.0
2488 94.06544 4247548.0
2489 95.04928 7648441.0
2490 96.04461 836099.0
2491 104.04984 9863130.0
2492 105.04505 4799141.0
2493 105.05748 280682.0
2494 106.05285 481449.0
2495 106.06546 21345988.0
2496 107.06065 1636304.0
2497 107.07314 792818.0
2498 115.05464 3041902.0
2499 116.0497 1214108.0
2500 117.0574 623912.0
2501 118.05279 352181.0
2502 118.06553 2089902.0
2503 119.06059 6016274.0
2504 121.07632 4716914.0
2505 122.06017 546355.0
2506 124.07606 570495.0
2507 128.04958 351035.0
2508 128.06239 268794.0
2509 129.04503 342815.0
2510 129.05762 223642.0
2511 129.07021 809903.0
2512 130.04021 505143.0
2513 130.05293 226615.0
2514 130.06528 631733.0
2515 131.06062 6745162.0
2516 132.06825 1922003.0
2517 139.05466 759207.0
2518 139.08679 888214.0
2519 140.0497 2660486.0
2520 141.05769 432867.0
2521 142.06525 4535240.0
2522 143.06068 6551342.0
2523 143.07307 827696.0
2524 146.06033 239932.0
2525 146.0717 582762.0
2526 147.07945 1981982.0
2527 149.07127 472905.0
2528 152.06248 907036.0
2529 153.06992 747588.0
2530 154.06532 634466.0
2531 155.06065 477098.0
2532 156.06825 343240.0
2533 156.08081 938982.0
2534 157.0762 689823.0
2535 157.08888 215289.0
2536 158.08434 241364.0
2537 159.09198 967686.0
2538 160.07613 1334605.0
2539 165.05745 274138.0
2540 166.06538 1659086.0
2541 167.06058 783829.0
2542 167.07332 1978108.0
2543 168.06824 5290008.0
2544 168.08109 220063.0
2545 169.06438 286507.0
2546 169.07619 592750.0
2547 170.0968 225887.0
2548 178.06569 490619.0
2549 179.06082 272597.0
2550 179.07304 1573880.0
2551 180.08119 4503916.0
2552 181.07629 4276790.0
2553 181.08871 558180.0
2554 182.08427 8178091.0
2555 182.09682 299282.0
2556 183.07944 1118528.0
2557 183.09206 3652070.0
2558 184.08746 3084619.0
2559 184.09952 366883.0
2560 185.0714 378043.0
2561 190.06572 671329.0
2562 191.06046 256444.0
2563 191.07323 287427.0
2564 192.06876 5238670.0
2565 193.07642 340761.0
2566 194.0717 335171.0
2567 194.08405 455850.0
2568 195.09225 1664615.0
2569 196.0995 1003846.0
2570 197.09528 319437.0
2571 197.10789 734438.0
2572 205.07669 7605397.0
2573 206.08452 12079029.0
2574 207.0798 627312.0
2575 207.0918 5892684.0
2576 208.08714 6327165.0
2577 208.09923 895713.0
2578 209.09537 7619410.0
2579 221.09558 532629.0
2580 222.10307 5281894.0
2581 223.11121 2054946.0
2582 224.119 13923746.0
2583
2584 SCANNUMBER: 1471
2585 IONMODE: positive
2586 SPECTRUMTYPE: Centroid
2587 FORMULA: C7H14N4O3
2588 INCHIKEY: YKBZOVFACRVRJN-ZCFIWIBFSA-N
2589 SMILES: CN=C(NN(=O)=O)NCC1COCC1
2590 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2591 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2592 IONIZATION: ESI+
2593 LICENSE: CC BY-NC
2594 COMPOUND_NAME: Dinotefuran
2595 RETENTION_TIME: 1.502809
2596 PRECURSOR_MZ: 203.1141
2597 ADDUCT: [M+H]+
2598 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2599 NUM PEAKS: 13
2600 87.07939 212770.0
2601 100.0872 147065.0
2602 101.09495 14292.0
2603 112.08705 103076.0
2604 113.09509 522233.0
2605 114.10273 536607.0
2606 127.11057 50518.0
2607 128.11842 69200.0
2608 129.08989 1106553.0
2609 129.12611 128089.0
2610 157.12112 345152.0
2611 173.11627 46987.0
2612 203.11415 399504.0
2613
2614 SCANNUMBER: 8648
2615 IONMODE: positive
2616 SPECTRUMTYPE: Centroid
2617 FORMULA: C24H16N4O2F6
2618 INCHIKEY: MIFOMMKAVSCNKQ-UHFFFAOYSA-N
2619 SMILES: N#Cc1ccc(cc1)CC(=NN=C(Nc1ccc(cc1)OC(F)(F)F)O)c1cccc(c1)C(F)(F)F
2620 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2621 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2622 IONIZATION: ESI+
2623 LICENSE: CC BY-NC
2624 COMPOUND_NAME: Metaflumizone
2625 RETENTION_TIME: 7.19479
2626 PRECURSOR_MZ: 507.1251
2627 ADDUCT: [M+H]+
2628 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2629 NUM PEAKS: 33
2630 89.03882 112603.0
2631 92.0498 159120.0
2632 93.0575 96261.0
2633 110.06045 137716.0
2634 116.0497 2188022.0
2635 128.04958 82526.0
2636 159.04192 72170.0
2637 171.04201 111513.0
2638 174.05289 67561.0
2639 176.03242 127986.0
2640 177.04025 145377.0
2641 178.04784 4081576.0
2642 190.065 44917.0
2643 191.07323 105042.0
2644 204.02695 55744.0
2645 218.08452 1276107.0
2646 219.09236 53088.0
2647 220.05638 42611.0
2648 221.05324 329863.0
2649 233.05731 59799.0
2650 238.06659 64784.0
2651 240.06252 447032.0
2652 245.07082 222043.0
2653 247.06392 273902.0
2654 247.06705 1414469.0
2655 260.0687 348712.0
2656 267.07318 2569566.0
2657 273.06406 84541.0
2658 273.07617 78440.0
2659 286.07156 143270.0
2660 287.07932 2154516.0
2661 288.0871 575359.0
2662 330.08609 207585.0
2663
2664 SCANNUMBER: 3592
2665 IONMODE: positive
2666 SPECTRUMTYPE: Centroid
2667 FORMULA: C15H21NO4
2668 INCHIKEY: ZQEIXNIJLIKNTD-LBPRGKRZSA-N
2669 SMILES: COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
2670 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2671 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2672 IONIZATION: ESI+
2673 LICENSE: CC BY-NC
2674 COMPOUND_NAME: Metalaxyl
2675 RETENTION_TIME: 5.550616
2676 PRECURSOR_MZ: 280.1547
2677 ADDUCT: [M+H]+
2678 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2679 NUM PEAKS: 24
2680 91.05441 81742.0
2681 105.06991 446715.0
2682 117.0574 85397.0
2683 118.06519 181419.0
2684 119.0857 203031.0
2685 120.081 86040.0
2686 121.08883 168662.0
2687 130.06528 459915.0
2688 131.0731 294735.0
2689 132.08089 1629425.0
2690 133.08878 1053467.0
2691 134.09659 2186175.0
2692 144.08099 390383.0
2693 145.08881 2412390.0
2694 146.09682 729220.0
2695 147.10434 123350.0
2696 148.11217 2255058.0
2697 150.09151 223495.0
2698 158.0966 105904.0
2699 160.11201 8036024.0
2700 162.12798 1800051.0
2701 164.10716 139534.0
2702 192.13879 614235.0
2703 220.13348 136200.0
2704
2705 SCANNUMBER: 4181
2706 IONMODE: positive
2707 SPECTRUMTYPE: Centroid
2708 FORMULA: C15H17N4Cl
2709 INCHIKEY: HZJKXKUJVSEEFU-HNNXBMFYSA-N
2710 SMILES: CCCCC(c1ccc(cc1)Cl)(Cn1cncn1)C#N
2711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2713 IONIZATION: ESI+
2714 LICENSE: CC BY-NC
2715 COMPOUND_NAME: Myclobutanil
2716 RETENTION_TIME: 6.259462
2717 PRECURSOR_MZ: 289.1221
2718 ADDUCT: [M+H]+
2719 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2720 NUM PEAKS: 18
2721 89.03882 46919.0
2722 98.99973 29039.0
2723 115.05431 84807.0
2724 116.06212 93918.0
2725 125.01308 47666.0
2726 125.01533 2894088.0
2727 128.04958 45144.0
2728 130.06528 66651.0
2729 137.01562 42490.0
2730 149.01559 47429.0
2731 150.0106 90969.0
2732 151.03107 531808.0
2733 153.06992 32172.0
2734 164.02652 222253.0
2735 166.04185 38601.0
2736 168.09337 31175.0
2737 175.03131 41390.0
2738 178.04208 93247.0
2739
2740 SCANNUMBER: 3029
2741 IONMODE: positive
2742 SPECTRUMTYPE: Centroid
2743 FORMULA: C14H18N2O4
2744 INCHIKEY: UWVQIROCRJWDKL-UHFFFAOYSA-N
2745 SMILES: COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O
2746 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2747 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2748 IONIZATION: ESI+
2749 LICENSE: CC BY-NC
2750 COMPOUND_NAME: Oxadixyl
2751 RETENTION_TIME: 4.402048
2752 PRECURSOR_MZ: 279.1344
2753 ADDUCT: [M+H]+
2754 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2755 NUM PEAKS: 7
2756 102.05517 448694.0
2757 132.08089 139055.0
2758 133.08878 111093.0
2759 160.07613 49235.0
2760 192.10234 94587.0
2761 219.11325 4470994.0
2762 279.13367 216370.0
2763
2764 SCANNUMBER: 7968
2765 IONMODE: positive
2766 SPECTRUMTYPE: Centroid
2767 FORMULA: C15H16N3O2Cl3
2768 INCHIKEY: TVLSRXXIMLFWEO-UHFFFAOYSA-N
2769 SMILES: CCCN(C(=O)n1cncc1)CCOc1c(Cl)cc(cc1Cl)Cl
2770 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2771 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2772 IONIZATION: ESI+
2773 LICENSE: CC BY-NC
2774 COMPOUND_NAME: Prochloraz
2775 RETENTION_TIME: 7.089308
2776 PRECURSOR_MZ: 376.0388
2777 ADDUCT: [M+H]+
2778 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2779 NUM PEAKS: 3
2780 265.95453 2776909.0
2781 308.00125 53942956.0
2782 376.03964 3704219.0
2783
2784 SCANNUMBER: 2214
2785 IONMODE: positive
2786 SPECTRUMTYPE: Centroid
2787 FORMULA: C10H19N5O
2788 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
2789 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
2790 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2791 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2792 IONIZATION: ESI+
2793 LICENSE: CC BY-NC
2794 COMPOUND_NAME: Prometon_1
2795 RETENTION_TIME: 3.185351
2796 PRECURSOR_MZ: 226.1667
2797 ADDUCT: [M+H]+
2798 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2799 NUM PEAKS: 16
2800 85.05116 254026.0
2801 85.07622 1248785.0
2802 86.03511 7693232.0
2803 96.05572 2045746.0
2804 97.03974 2776563.0
2805 99.06665 1175450.0
2806 100.05066 9824308.0
2807 110.04619 496522.0
2808 110.0716 223643.0
2809 114.06643 4195590.0
2810 128.08185 3094754.0
2811 138.07761 783556.0
2812 142.07253 19868644.0
2813 168.0881 278497.0
2814 170.10394 12296676.0
2815 184.11964 1858746.0
2816
2817 SCANNUMBER: 2376
2818 IONMODE: positive
2819 SPECTRUMTYPE: Centroid
2820 FORMULA: C10H19N5O
2821 INCHIKEY: ISEUFVQQFVOBCY-UHFFFAOYSA-N
2822 SMILES: COc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
2823 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2824 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2825 IONIZATION: ESI+
2826 LICENSE: CC BY-NC
2827 COMPOUND_NAME: Prometon_2
2828 RETENTION_TIME: 3.288845
2829 PRECURSOR_MZ: 226.1663
2830 ADDUCT: [M+H]+
2831 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2832 NUM PEAKS: 22
2833 85.05116 203704.0
2834 85.07622 1795800.0
2835 86.03511 4360152.0
2836 96.05572 3992152.0
2837 97.03974 3296917.0
2838 99.06665 489124.0
2839 100.05066 11922340.0
2840 110.04619 311190.0
2841 110.0716 143123.0
2842 113.0825 152844.0
2843 114.06643 5615716.0
2844 125.0461 170765.0
2845 127.09787 169642.0
2846 128.08185 4145137.0
2847 129.0112 167032.0
2848 138.07761 953215.0
2849 142.07253 8482599.0
2850 153.07755 208846.0
2851 168.0881 343548.0
2852 170.10394 12923365.0
2853 184.11964 137608.0
2854 226.16615 243943.0
2855
2856 SCANNUMBER: 1328
2857 IONMODE: positive
2858 SPECTRUMTYPE: Centroid
2859 FORMULA: C10H11N5O
2860 INCHIKEY: QHMTXANCGGJZRX-UHFFFAOYSA-N
2861 SMILES: CC1=NN=C(N(C1)N=Cc1cccnc1)O
2862 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2863 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2864 IONIZATION: ESI+
2865 LICENSE: CC BY-NC
2866 COMPOUND_NAME: Pymetrozine
2867 RETENTION_TIME: 1.373368
2868 PRECURSOR_MZ: 218.1044
2869 ADDUCT: [M+H]+
2870 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2871 NUM PEAKS: 2
2872 96.04461 383408.0
2873 105.04506 15166273.0
2874
2875 SCANNUMBER: 3243
2876 IONMODE: positive
2877 SPECTRUMTYPE: Centroid
2878 FORMULA: C13H15NO2
2879 INCHIKEY: YPCALTGLHFLNGA-UHFFFAOYSA-N
2880 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCC1
2881 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2882 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2883 IONIZATION: ESI+
2884 LICENSE: CC BY-NC
2885 COMPOUND_NAME: Pyracarbolid
2886 RETENTION_TIME: 4.72542
2887 PRECURSOR_MZ: 218.1182
2888 ADDUCT: [M+H]+
2889 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2890 NUM PEAKS: 8
2891 92.04956 222486.0
2892 95.04928 559755.0
2893 97.02871 2882447.0
2894 97.06489 514552.0
2895 105.04477 279492.0
2896 107.04936 2653095.0
2897 115.03907 949155.0
2898 125.05998 14590636.0
2899
2900 SCANNUMBER: 3684
2901 IONMODE: positive
2902 SPECTRUMTYPE: Centroid
2903 FORMULA: C12H13N3
2904 INCHIKEY: ZLIBICFPKPWGIZ-UHFFFAOYSA-N
2905 SMILES: Cc1cc(C)nc(n1)Nc1ccccc1
2906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2908 IONIZATION: ESI+
2909 LICENSE: CC BY-NC
2910 COMPOUND_NAME: Pyrimethanil
2911 RETENTION_TIME: 5.598423
2912 PRECURSOR_MZ: 200.1186
2913 ADDUCT: [M+H]+
2914 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2915 NUM PEAKS: 43
2916 91.05441 269141.0
2917 92.0498 1006183.0
2918 93.0575 798806.0
2919 95.04928 864623.0
2920 105.04505 538940.0
2921 107.06065 6806452.0
2922 115.05464 651194.0
2923 116.0497 189558.0
2924 117.0574 297627.0
2925 118.05279 470418.0
2926 118.06519 941436.0
2927 119.06059 1862863.0
2928 125.07124 2658422.0
2929 129.07021 373721.0
2930 131.06062 510426.0
2931 132.08089 163131.0
2932 139.05466 180641.0
2933 140.0497 332716.0
2934 141.05769 348146.0
2935 142.06525 1271766.0
2936 143.06068 2584610.0
2937 143.07307 643411.0
2938 154.06532 150404.0
2939 155.06065 150810.0
2940 156.06825 358067.0
2941 156.08081 843618.0
2942 158.08434 235445.0
2943 158.0966 250403.0
2944 159.09198 1057014.0
2945 166.06538 692025.0
2946 167.07332 885398.0
2947 168.06824 6869380.0
2948 173.10771 334158.0
2949 173.50755 193551.0
2950 181.07629 2021052.0
2951 182.08163 471666.0
2952 182.08427 7602030.0
2953 183.09206 8147444.0
2954 184.08679 232595.0
2955 185.09505 609372.0
2956 198.10313 499158.0
2957 199.11044 154902.0
2958 200.11862 13352280.0
2959
2960 SCANNUMBER: 10159
2961 IONMODE: positive
2962 SPECTRUMTYPE: Centroid
2963 FORMULA: C20H19NO3
2964 INCHIKEY: NHDHVHZZCFYRSB-INIZCTEOSA-N
2965 SMILES: CC(Oc1ccccn1)COc1ccc(cc1)Oc1ccccc1
2966 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
2967 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
2968 IONIZATION: ESI+
2969 LICENSE: CC BY-NC
2970 COMPOUND_NAME: Pyriproxyfen
2971 RETENTION_TIME: 7.483148
2972 PRECURSOR_MZ: 322.1441
2973 ADDUCT: [M+H]+
2974 INSTRUMENT_TYPE: LC-ESI-Orbitrap
2975 NUM PEAKS: 21
2976 91.05465 1995486.0
2977 95.04953 2794273.0
2978 96.04461 57722984.0
2979 105.04505 1487815.0
2980 105.0702 2138528.0
2981 115.05464 2166874.0
2982 119.04944 13154060.0
2983 128.06239 2789226.0
2984 129.07021 18069414.0
2985 133.06531 2250340.0
2986 134.07285 5007071.0
2987 141.07028 4802710.0
2988 153.07043 578116.0
2989 155.06065 601649.0
2990 157.06509 3489445.0
2991 170.07298 834102.0
2992 181.06517 682957.0
2993 185.05991 13867037.0
2994 186.06801 602621.0
2995 194.07315 653455.0
2996 199.07576 804230.0
2997
2998 SCANNUMBER: 5448
2999 IONMODE: positive
3000 SPECTRUMTYPE: Centroid
3001 FORMULA: C17H19NO2
3002 INCHIKEY: BCTQJXQXJVLSIG-UHFFFAOYSA-N
3003 SMILES: CC(Oc1cccc(c1)N=C(c1ccccc1C)O)C
3004 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3005 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3006 IONIZATION: ESI+
3007 LICENSE: CC BY-NC
3008 COMPOUND_NAME: Mepronil
3009 RETENTION_TIME: 6.63015
3010 PRECURSOR_MZ: 270.1492
3011 ADDUCT: [M+H]+
3012 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3013 NUM PEAKS: 8
3014 91.05465 4818532.0
3015 107.04936 268915.0
3016 108.0449 232011.0
3017 109.0651 1528311.0
3018 111.04436 177960.0
3019 119.04979 16405699.0
3020 119.0592 353581.0
3021 136.03949 166339.0
3022
3023 SCANNUMBER: 3190
3024 IONMODE: positive
3025 SPECTRUMTYPE: Centroid
3026 FORMULA: C18H35NO2
3027 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
3028 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
3029 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3030 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3031 IONIZATION: ESI+
3032 LICENSE: CC BY-NC
3033 COMPOUND_NAME: Spiroxamine_2
3034 RETENTION_TIME: 4.628222
3035 PRECURSOR_MZ: 298.2747
3036 ADDUCT: [M+H]+
3037 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3038 NUM PEAKS: 4
3039 100.11219 10585697.0
3040 102.09142 415934.0
3041 126.12786 286929.0
3042 144.13857 10367585.0
3043
3044 SCANNUMBER: 8797
3045 IONMODE: positive
3046 SPECTRUMTYPE: Centroid
3047 FORMULA: C18H24N3OCl
3048 INCHIKEY: ZZYSLNWGKKDOML-UHFFFAOYSA-N
3049 SMILES: CCc1nn(c(c1Cl)C(=O)NCc1ccc(cc1)C(C)(C)C)C
3050 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3051 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3052 IONIZATION: ESI+
3053 LICENSE: CC BY-NC
3054 COMPOUND_NAME: Tebufenpyrad
3055 RETENTION_TIME: 7.223254
3056 PRECURSOR_MZ: 334.1692
3057 ADDUCT: [M+H]+
3058 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3059 NUM PEAKS: 17
3060 90.01088 682936.0
3061 91.05441 694638.0
3062 105.0702 2926113.0
3063 107.08593 482744.0
3064 117.02172 17275010.0
3065 117.06997 1213127.0
3066 119.0857 4335492.0
3067 130.02946 271510.0
3068 131.08559 179894.0
3069 132.09351 4494128.0
3070 145.05318 15327344.0
3071 145.10149 224176.0
3072 147.11679 8812113.0
3073 171.03239 1499108.0
3074 188.05853 456215.0
3075 200.05861 396435.0
3076 334.16821 933979.0
3077
3078 SCANNUMBER: 2214
3079 IONMODE: positive
3080 SPECTRUMTYPE: Centroid
3081 FORMULA: C10H19N5O
3082 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
3083 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
3084 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3085 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3086 IONIZATION: ESI+
3087 LICENSE: CC BY-NC
3088 COMPOUND_NAME: Terbumeton_1
3089 RETENTION_TIME: 3.185351
3090 PRECURSOR_MZ: 226.1667
3091 ADDUCT: [M+H]+
3092 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3093 NUM PEAKS: 16
3094 85.05116 254026.0
3095 85.07622 1248785.0
3096 86.03511 7693232.0
3097 96.05572 2045746.0
3098 97.03974 2776563.0
3099 99.06665 1175450.0
3100 100.05066 9824308.0
3101 110.04619 496522.0
3102 110.0716 223643.0
3103 114.06643 4195590.0
3104 128.08185 3094754.0
3105 138.07761 783556.0
3106 142.07253 19868644.0
3107 168.0881 278497.0
3108 170.10394 12296676.0
3109 184.11964 1858746.0
3110
3111 SCANNUMBER: 2376
3112 IONMODE: positive
3113 SPECTRUMTYPE: Centroid
3114 FORMULA: C10H19N5O
3115 INCHIKEY: BCQMBFHBDZVHKU-UHFFFAOYSA-N
3116 SMILES: CCN=c1nc([nH]c(n1)OC)NC(C)(C)C
3117 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3118 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3119 IONIZATION: ESI+
3120 LICENSE: CC BY-NC
3121 COMPOUND_NAME: Terbumeton_2
3122 RETENTION_TIME: 3.288845
3123 PRECURSOR_MZ: 226.1663
3124 ADDUCT: [M+H]+
3125 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3126 NUM PEAKS: 22
3127 85.05116 203704.0
3128 85.07622 1795800.0
3129 86.03511 4360152.0
3130 96.05572 3992152.0
3131 97.03974 3296917.0
3132 99.06665 489124.0
3133 100.05066 11922340.0
3134 110.04619 311190.0
3135 110.0716 143123.0
3136 113.0825 152844.0
3137 114.06643 5615716.0
3138 125.0461 170765.0
3139 127.09787 169642.0
3140 128.08185 4145137.0
3141 129.0112 167032.0
3142 138.07761 953215.0
3143 142.07253 8482599.0
3144 153.07755 208846.0
3145 168.0881 343548.0
3146 170.10394 12923365.0
3147 184.11964 137608.0
3148 226.16615 243943.0
3149
3150 SCANNUMBER: 4753
3151 IONMODE: positive
3152 SPECTRUMTYPE: Centroid
3153 FORMULA: C14H16N3O2Cl
3154 INCHIKEY: WURBVZBTWMNKQT-ZDUSSCGKSA-N
3155 SMILES: O=C(C(C)(C)C)C(n1ncnc1)Oc1ccc(cc1)Cl
3156 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3157 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3158 IONIZATION: ESI+
3159 LICENSE: CC BY-NC
3160 COMPOUND_NAME: Triadimefon
3161 RETENTION_TIME: 6.495691
3162 PRECURSOR_MZ: 294.101
3163 ADDUCT: [M+H]+
3164 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3165 NUM PEAKS: 34
3166 91.05441 220380.0
3167 93.03366 110759.0
3168 94.04145 226678.0
3169 95.04928 293143.0
3170 98.99973 2161492.0
3171 103.03109 47635.0
3172 105.04505 158971.0
3173 107.04936 77343.0
3174 109.0651 56624.0
3175 110.03504 91263.0
3176 110.99978 78358.0
3177 111.04436 239293.0
3178 113.0154 1133437.0
3179 119.04944 129126.0
3180 119.06059 60561.0
3181 120.05734 170448.0
3182 121.03985 123630.0
3183 125.01533 88037.0
3184 126.99488 4331208.0
3185 127.03099 234800.0
3186 129.01041 2984985.0
3187 133.10155 53571.0
3188 137.01562 52817.0
3189 139.00583 1903109.0
3190 141.0105 4051184.0
3191 146.07265 75724.0
3192 147.08089 154110.0
3193 155.02592 1609516.0
3194 159.02092 270169.0
3195 161.09631 105167.0
3196 173.50877 58953.0
3197 175.07544 124355.0
3198 190.09877 46793.0
3199 197.073 124633.0
3200
3201 SCANNUMBER: 8085
3202 IONMODE: positive
3203 SPECTRUMTYPE: Centroid
3204 FORMULA: C20H19N2O4F3
3205 INCHIKEY: ONCZDRURRATYFI-UHFFFAOYSA-N
3206 SMILES: CON=C(c1ccccc1CON=C(c1cccc(c1)C(F)(F)F)C)C(=O)OC
3207 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3208 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3209 IONIZATION: ESI+
3210 LICENSE: CC BY-NC
3211 COMPOUND_NAME: Trifloxystrobin
3212 RETENTION_TIME: 7.117416
3213 PRECURSOR_MZ: 409.1378
3214 ADDUCT: [M+H]+
3215 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3216 NUM PEAKS: 20
3217 89.03905 311273.0
3218 91.05465 552137.0
3219 105.07049 281496.0
3220 116.05004 3644672.0
3221 117.05774 1059431.0
3222 118.06553 996646.0
3223 119.04944 261371.0
3224 130.06567 752094.0
3225 131.07352 3968814.0
3226 132.04504 549533.0
3227 132.08128 1313192.0
3228 134.06033 476020.0
3229 145.02644 9201794.0
3230 146.06033 1786913.0
3231 147.06844 435652.0
3232 161.0475 625467.0
3233 163.03706 449951.0
3234 173.03255 3885334.0
3235 186.05302 16153518.0
3236 206.08214 362046.0
3237
3238 SCANNUMBER: 7511
3239 IONMODE: positive
3240 SPECTRUMTYPE: Centroid
3241 FORMULA: C14H16Cl3NO2
3242 INCHIKEY: SOUGWDPPRBKJEX-AWEZNQCLSA-N
3243 SMILES: CCC(C(=O)CCl)(N=C(c1cc(Cl)c(c(c1)Cl)C)O)C
3244 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3245 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3246 IONIZATION: ESI+
3247 LICENSE: CC BY-NC
3248 COMPOUND_NAME: Zoxamide
3249 RETENTION_TIME: 7.042906
3250 PRECURSOR_MZ: 336.0327
3251 ADDUCT: [M+H]+
3252 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3253 NUM PEAKS: 7
3254 122.99966 189624.0
3255 158.97681 2350836.0
3256 160.99211 84080.0
3257 176.98717 132424.0
3258 186.97179 7551578.0
3259 186.98138 1310863.0
3260 203.99802 105210.0
3261
3262 SCANNUMBER: 10658
3263 IONMODE: positive
3264 SPECTRUMTYPE: Centroid
3265 FORMULA: C15H8NOCl2F
3266 INCHIKEY: WRPIRSINYZBGPK-UHFFFAOYSA-N
3267 SMILES: Fc1ccc(cc1)Oc1ccnc2c1c(Cl)cc(c2)Cl
3268 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3269 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3270 IONIZATION: ESI+
3271 LICENSE: CC BY-NC
3272 COMPOUND_NAME: Quinoxyfen
3273 RETENTION_TIME: 7.693292
3274 PRECURSOR_MZ: 308.0046
3275 ADDUCT: [M+H]+
3276 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3277 NUM PEAKS: 28
3278 113.04024 951160.0
3279 123.00003 519051.0
3280 123.03591 2234640.0
3281 133.05254 505534.0
3282 150.01109 1173838.0
3283 162.01112 4388227.0
3284 168.02145 1536952.0
3285 178.01723 957090.0
3286 183.97221 586345.0
3287 184.97952 1042789.0
3288 196.98022 34758736.0
3289 209.06372 991608.0
3290 210.0717 743797.0
3291 212.97452 543051.0
3292 213.98238 16892596.0
3293 217.02182 350576.0
3294 219.02536 368183.0
3295 225.03487 908834.0
3296 237.05934 2476225.0
3297 238.06659 390133.0
3298 244.03317 3467599.0
3299 245.04095 5069296.0
3300 253.02917 653474.0
3301 254.03786 417640.0
3302 272.02798 14312807.0
3303 280.00934 1380984.0
3304 287.99789 1053238.0
3305 308.00415 16622164.0
3306
3307 SCANNUMBER: 10564
3308 IONMODE: positive
3309 SPECTRUMTYPE: Centroid
3310 FORMULA: C23H22O6
3311 INCHIKEY: JUVIOZPCNVVQFO-NDXORKPFSA-N
3312 SMILES: COc1cc2c(cc1OC)OCC1C2C(=O)c2c(O1)c1CC(Oc1cc2)C(=C)C
3313 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3314 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3315 IONIZATION: ESI+
3316 LICENSE: CC BY-NC
3317 COMPOUND_NAME: Rotenone
3318 RETENTION_TIME: 7.674882
3319 PRECURSOR_MZ: 395.1498
3320 ADDUCT: [M+H]+
3321 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3322 NUM PEAKS: 118
3323 91.05441 20240.0
3324 94.04169 8976.0
3325 95.04953 15733.0
3326 96.05724 5644.0
3327 103.05439 9409.0
3328 105.04505 12948.0
3329 105.0702 18947.0
3330 107.04936 14407.0
3331 108.05726 28276.0
3332 109.0651 27746.0
3333 115.05464 7748.0
3334 118.04178 6690.0
3335 119.04944 11358.0
3336 119.0857 16350.0
3337 121.06523 31422.0
3338 122.03665 11422.0
3339 123.04434 5563.0
3340 124.05232 66924.0
3341 125.05998 10770.0
3342 128.06239 12472.0
3343 129.07021 21798.0
3344 131.04935 9618.0
3345 132.05725 6374.0
3346 133.02864 9569.0
3347 133.06488 59218.0
3348 135.04427 48791.0
3349 135.08092 12734.0
3350 136.05228 31669.0
3351 137.05997 22461.0
3352 139.07579 190263.0
3353 141.07028 6275.0
3354 142.07797 14608.0
3355 143.08594 13615.0
3356 144.05733 5067.0
3357 145.0649 8486.0
3358 147.04451 61525.0
3359 147.08089 94625.0
3360 148.0522 39063.0
3361 149.02341 19610.0
3362 149.06003 21143.0
3363 150.06783 16274.0
3364 151.03905 10391.0
3365 151.07541 203001.0
3366 152.04688 7942.0
3367 152.06248 13044.0
3368 153.05467 9160.0
3369 155.0705 50109.0
3370 155.08604 5247.0
3371 157.06509 11481.0
3372 157.10156 7250.0
3373 159.0446 58047.0
3374 160.05222 12860.0
3375 161.02338 80194.0
3376 161.0601 108267.0
3377 161.09631 10911.0
3378 162.0676 99660.0
3379 163.03929 24087.0
3380 163.07561 12092.0
3381 164.04738 8000.0
3382 165.05518 11042.0
3383 165.06599 31937.0
3384 165.09103 67666.0
3385 167.03391 16070.0
3386 167.07042 68033.0
3387 167.08607 14650.0
3388 169.06497 20549.0
3389 170.07298 47466.0
3390 171.0444 8000.0
3391 171.08104 35499.0
3392 173.06004 17137.0
3393 174.06767 6932.0
3394 175.03938 17059.0
3395 175.07544 21766.0
3396 176.04684 21189.0
3397 177.05479 232262.0
3398 178.05867 5911.0
3399 178.0625 25475.0
3400 179.07047 162479.0
3401 181.04948 12121.0
3402 183.08076 4979.0
3403 185.05991 48654.0
3404 185.09641 26209.0
3405 187.03905 10827.0
3406 188.04747 5292.0
3407 189.05499 13091.0
3408 189.09126 53174.0
3409 191.07039 460509.0
3410 192.07661 134602.0
3411 192.07805 420800.0
3412 193.04977 5384.0
3413 193.0865 52606.0
3414 195.08057 343831.0
3415 197.05963 10859.0
3416 198.06796 244073.0
3417 199.07576 11375.0
3418 201.09085 5454.0
3419 203.07065 271508.0
3420 205.0499 11121.0
3421 211.07547 11767.0
3422 213.05545 8031.0
3423 213.09134 496635.0
3424 219.06538 18652.0
3425 220.07301 15899.0
3426 223.07542 20667.0
3427 226.06303 9493.0
3428 229.08595 8069.0
3429 241.08595 34858.0
3430 309.07611 9652.0
3431 319.09708 7916.0
3432 321.11215 19786.0
3433 331.09756 10399.0
3434 333.11328 6140.0
3435 334.08463 6723.0
3436 335.12769 6532.0
3437 337.1073 11225.0
3438 347.091 7782.0
3439 349.10764 9303.0
3440 377.13797 5836.0
3441
3442 SCANNUMBER: 2214
3443 IONMODE: positive
3444 SPECTRUMTYPE: Centroid
3445 FORMULA: C10H19N5O
3446 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
3447 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
3448 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3449 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3450 IONIZATION: ESI+
3451 LICENSE: CC BY-NC
3452 COMPOUND_NAME: Secbumeton_1
3453 RETENTION_TIME: 3.185351
3454 PRECURSOR_MZ: 226.1667
3455 ADDUCT: [M+H]+
3456 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3457 NUM PEAKS: 16
3458 85.05116 254026.0
3459 85.07622 1248785.0
3460 86.03511 7693232.0
3461 96.05572 2045746.0
3462 97.03974 2776563.0
3463 99.06665 1175450.0
3464 100.05066 9824308.0
3465 110.04619 496522.0
3466 110.0716 223643.0
3467 114.06643 4195590.0
3468 128.08185 3094754.0
3469 138.07761 783556.0
3470 142.07253 19868644.0
3471 168.0881 278497.0
3472 170.10394 12296676.0
3473 184.11964 1858746.0
3474
3475 SCANNUMBER: 2376
3476 IONMODE: positive
3477 SPECTRUMTYPE: Centroid
3478 FORMULA: C10H19N5O
3479 INCHIKEY: ZJMZZNVGNSWOOM-ZETCQYMHSA-N
3480 SMILES: CCN=c1nc(OC)[nH]c(=NC(CC)C)[nH]1
3481 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3482 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3483 IONIZATION: ESI+
3484 LICENSE: CC BY-NC
3485 COMPOUND_NAME: Secbumeton_2
3486 RETENTION_TIME: 3.288845
3487 PRECURSOR_MZ: 226.1663
3488 ADDUCT: [M+H]+
3489 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3490 NUM PEAKS: 22
3491 85.05116 203704.0
3492 85.07622 1795800.0
3493 86.03511 4360152.0
3494 96.05572 3992152.0
3495 97.03974 3296917.0
3496 99.06665 489124.0
3497 100.05066 11922340.0
3498 110.04619 311190.0
3499 110.0716 143123.0
3500 113.0825 152844.0
3501 114.06643 5615716.0
3502 125.0461 170765.0
3503 127.09787 169642.0
3504 128.08185 4145137.0
3505 129.0112 167032.0
3506 138.07761 953215.0
3507 142.07253 8482599.0
3508 153.07755 208846.0
3509 168.0881 343548.0
3510 170.10394 12923365.0
3511 184.11964 137608.0
3512 226.16615 243943.0
3513
3514 SCANNUMBER: 3100
3515 IONMODE: positive
3516 SPECTRUMTYPE: Centroid
3517 FORMULA: C18H35NO2
3518 INCHIKEY: PUYXTUJWRLOUCW-PQUAAJSLSA-N
3519 SMILES: CCCN(CC1COC2(O1)CCC(CC2)C(C)(C)C)CC
3520 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3521 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3522 IONIZATION: ESI+
3523 LICENSE: CC BY-NC
3524 COMPOUND_NAME: Spiroxamine_1
3525 RETENTION_TIME: 4.508498
3526 PRECURSOR_MZ: 298.2746
3527 ADDUCT: [M+H]+
3528 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3529 NUM PEAKS: 4
3530 100.11219 3396827.0
3531 102.09142 137060.0
3532 126.12786 85740.0
3533 144.13857 3215019.0
3534
3535 SCANNUMBER: 6504
3536 IONMODE: positive
3537 SPECTRUMTYPE: Centroid
3538 FORMULA: C8H6N2OS2
3539 INCHIKEY: UELITFHSCLAHKR-UHFFFAOYSA-N
3540 SMILES: CSC(=O)c1cccc2c1snn2
3541 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3542 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3543 IONIZATION: ESI+
3544 LICENSE: CC BY-NC
3545 COMPOUND_NAME: Acibenzolar-S-methyl
3546 RETENTION_TIME: 7.209623
3547 PRECURSOR_MZ: 210.9997
3548 ADDUCT: [M+H]+
3549 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3550 NUM PEAKS: 19
3551 90.96726 85952.0
3552 91.05441 657143.0
3553 95.04928 118440.0
3554 96.00319 401311.0
3555 104.02592 176500.0
3556 105.04505 89136.0
3557 106.99528 418903.0
3558 108.00302 780675.0
3559 109.0107 470651.0
3560 111.02646 108320.0
3561 121.01091 958564.0
3562 122.01855 285730.0
3563 134.99037 663158.0
3564 135.99904 120240.0
3565 136.00926 5947453.0
3566 139.97499 2000969.0
3567 152.98305 216362.0
3568 167.97003 464522.0
3569 210.99977 327401.0
3570
3571 SCANNUMBER: 3267
3572 IONMODE: positive
3573 SPECTRUMTYPE: Centroid
3574 FORMULA: C13H24N4O3S
3575 INCHIKEY: DSKJPMWIHSOYEA-UHFFFAOYSA-N
3576 SMILES: CCCCc1c(C)[nH]c(=NCC)nc1OS(=O)(=O)N(C)C
3577 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3578 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3579 IONIZATION: ESI+
3580 LICENSE: CC BY-NC
3581 COMPOUND_NAME: Bupirimate
3582 RETENTION_TIME: 6.076324
3583 PRECURSOR_MZ: 317.1649
3584 ADDUCT: [M+H]+
3585 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3586 NUM PEAKS: 55
3587 86.07153 235598.0
3588 93.07003 108137.0
3589 95.06072 255743.0
3590 95.08585 244503.0
3591 96.04461 1438629.0
3592 96.08099 127976.0
3593 97.03999 368735.0
3594 98.06032 1406789.0
3595 107.07314 137145.0
3596 108.01175 7604676.0
3597 109.0761 227922.0
3598 110.06014 169356.0
3599 110.0716 162792.0
3600 110.09671 354193.0
3601 120.081 147452.0
3602 122.07138 411681.0
3603 122.09673 123475.0
3604 123.05569 195728.0
3605 123.09197 115035.0
3606 124.06344 181991.0
3607 136.0872 149699.0
3608 137.05867 120788.0
3609 137.09485 160672.0
3610 138.06628 1098460.0
3611 138.09154 233604.0
3612 138.10286 398553.0
3613 139.07446 1057776.0
3614 139.12334 148466.0
3615 140.10709 5071826.0
3616 148.08701 244501.0
3617 150.10286 2737236.0
3618 151.07442 131788.0
3619 151.11079 210989.0
3620 151.12326 149447.0
3621 152.08211 600122.0
3622 164.08234 442472.0
3623 165.08989 1444691.0
3624 165.10242 2298446.0
3625 166.09755 10809536.0
3626 167.10577 1006139.0
3627 179.12965 335810.0
3628 180.11362 538952.0
3629 180.14995 435438.0
3630 182.12912 1149384.0
3631 191.11787 124435.0
3632 192.14951 246681.0
3633 193.13402 1395706.0
3634 194.12903 1925937.0
3635 208.14435 1874942.0
3636 209.17653 127377.0
3637 210.15997 6891096.0
3638 224.17574 413548.0
3639 237.20732 1204267.0
3640 262.08615 349666.0
3641 272.10626 143082.0
3642
3643 SCANNUMBER: 5627
3644 IONMODE: positive
3645 SPECTRUMTYPE: Centroid
3646 FORMULA: C16H23N3OS
3647 INCHIKEY: PRLVTUNWOQKEAI-UHFFFAOYSA-N
3648 SMILES: CC(N1C(=NC(C)(C)C)SCN(C1=O)c1ccccc1)C
3649 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3650 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3651 IONIZATION: ESI+
3652 LICENSE: CC BY-NC
3653 COMPOUND_NAME: Buprofezin
3654 RETENTION_TIME: 7.028851
3655 PRECURSOR_MZ: 306.1638
3656 ADDUCT: [M+H]+
3657 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3658 NUM PEAKS: 7
3659 86.06017 3955916.0
3660 95.04928 722739.0
3661 102.03746 765607.0
3662 102.99629 1020337.0
3663 106.06516 49438552.0
3664 145.04333 786651.0
3665 208.05412 1036458.0
3666
3667 SCANNUMBER: 2650
3668 IONMODE: positive
3669 SPECTRUMTYPE: Centroid
3670 FORMULA: C12H13NO2S
3671 INCHIKEY: GYSSRZJIHXQEHQ-UHFFFAOYSA-N
3672 SMILES: OC(=Nc1ccccc1)C1=C(C)OCCS1
3673 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3674 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3675 IONIZATION: ESI+
3676 LICENSE: CC BY-NC
3677 COMPOUND_NAME: Carboxin
3678 RETENTION_TIME: 5.514598
3679 PRECURSOR_MZ: 236.0745
3680 ADDUCT: [M+H]+
3681 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3682 NUM PEAKS: 21
3683 86.99005 83162.0
3684 89.00569 35962.0
3685 92.0498 113299.0
3686 93.0575 2928372.0
3687 94.06519 52720.0
3688 95.04928 67153.0
3689 99.02643 59993.0
3690 104.04956 151593.0
3691 105.04476 45581.0
3692 115.02152 31967.0
3693 120.04463 57401.0
3694 124.02155 960327.0
3695 128.04956 63924.0
3696 132.04463 580531.0
3697 138.03711 35055.0
3698 143.01614 2499380.0
3699 146.06033 163428.0
3700 148.02174 69210.0
3701 162.03714 126130.0
3702 165.02444 140508.0
3703 166.03207 97516.0
3704
3705 SCANNUMBER: 4128
3706 IONMODE: positive
3707 SPECTRUMTYPE: Centroid
3708 FORMULA: C17H26NO3ClS
3709 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
3710 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
3711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3713 IONIZATION: ESI+
3714 LICENSE: CC BY-NC
3715 COMPOUND_NAME: Clethodim_1
3716 RETENTION_TIME: 6.687163
3717 PRECURSOR_MZ: 360.1401
3718 ADDUCT: [M+H]+
3719 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3720 NUM PEAKS: 93
3721 89.0422 26517.0
3722 91.05441 49957.0
3723 92.04956 6055.0
3724 93.0575 11783.0
3725 93.07003 33788.0
3726 94.06519 21009.0
3727 95.04928 65958.0
3728 95.0856 11343.0
3729 96.04461 77264.0
3730 98.06032 83926.0
3731 103.05439 27407.0
3732 105.04505 6981.0
3733 105.07019 30263.0
3734 106.06516 86354.0
3735 107.04936 34964.0
3736 107.08563 8621.0
3737 108.0446 28107.0
3738 108.08108 167346.0
3739 109.0651 32723.0
3740 110.06014 31720.0
3741 110.09671 12453.0
3742 111.04435 12775.0
3743 111.06791 6651.0
3744 114.05498 7671.0
3745 114.0916 11353.0
3746 115.0543 6778.0
3747 117.05739 8001.0
3748 117.06997 20495.0
3749 118.06519 20951.0
3750 119.04944 18911.0
3751 119.06059 9053.0
3752 119.0857 23128.0
3753 120.04463 7579.0
3754 120.081 8457.0
3755 121.06487 56724.0
3756 122.06016 65198.0
3757 122.09673 13384.0
3758 123.04433 7289.0
3759 124.03934 5264.0
3760 124.07605 20748.0
3761 127.02138 23658.0
3762 128.06201 5671.0
3763 129.07021 5839.0
3764 131.0731 6698.0
3765 131.08559 5362.0
3766 132.08089 18560.0
3767 133.06488 10377.0
3768 133.10155 8105.0
3769 134.06033 147188.0
3770 134.09659 13221.0
3771 135.08049 8346.0
3772 136.03949 70010.0
3773 136.07568 371565.0
3774 136.11234 9112.0
3775 137.05997 23108.0
3776 138.05496 9422.0
3777 138.09154 20890.0
3778 144.08099 5145.0
3779 145.0649 6292.0
3780 146.06033 26112.0
3781 146.09634 7672.0
3782 147.04402 77322.0
3783 147.08089 12959.0
3784 148.0759 20412.0
3785 149.04733 5916.0
3786 149.06003 102646.0
3787 150.05499 6525.0
3788 150.09151 15556.0
3789 150.12804 6161.0
3790 152.07053 18217.0
3791 158.04488 6800.0
3792 160.07613 16467.0
3793 160.11201 5212.0
3794 161.0601 8950.0
3795 161.09631 9597.0
3796 162.0554 6952.0
3797 162.0914 19731.0
3798 163.06274 15231.0
3799 164.07106 350022.0
3800 164.10716 16374.0
3801 166.08664 512799.0
3802 166.12283 13211.0
3803 167.09418 26398.0
3804 173.50754 5344.0
3805 178.08673 16500.0
3806 178.12309 12987.0
3807 180.08443 5978.0
3808 180.10194 6844.0
3809 190.1227 6425.0
3810 192.10233 16067.0
3811 206.11787 6696.0
3812 212.11047 16431.0
3813 240.10542 8682.0
3814
3815 SCANNUMBER: 7016
3816 IONMODE: positive
3817 SPECTRUMTYPE: Centroid
3818 FORMULA: C17H26NO3ClS
3819 INCHIKEY: SILSDTWXNBZOGF-KUZBFYBWSA-N
3820 SMILES: CCSC(CC1CC(=O)C(=C(NOCC=CCl)CC)C(=O)C1)C
3821 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3822 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3823 IONIZATION: ESI+
3824 LICENSE: CC BY-NC
3825 COMPOUND_NAME: Clethodim_2
3826 RETENTION_TIME: 7.277172
3827 PRECURSOR_MZ: 360.1401
3828 ADDUCT: [M+H]+
3829 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3830 NUM PEAKS: 68
3831 89.0422 98238.0
3832 91.05464 171745.0
3833 93.05774 38046.0
3834 93.07027 136004.0
3835 94.06543 101832.0
3836 95.04953 227900.0
3837 95.08585 40869.0
3838 96.04461 221541.0
3839 98.06032 529705.0
3840 103.05467 131256.0
3841 105.07019 127685.0
3842 106.06545 53082.0
3843 107.04936 136788.0
3844 107.08593 34588.0
3845 108.0446 65341.0
3846 108.08108 867554.0
3847 109.0651 107578.0
3848 110.06044 125419.0
3849 111.04435 54097.0
3850 111.06822 33474.0
3851 114.0916 70953.0
3852 117.07031 92684.0
3853 118.06553 57896.0
3854 119.04944 77592.0
3855 119.0857 101869.0
3856 120.081 44118.0
3857 121.06523 314215.0
3858 122.06016 283363.0
3859 122.09673 58647.0
3860 124.07605 110151.0
3861 127.02138 108658.0
3862 133.10155 43604.0
3863 134.06033 82368.0
3864 134.09659 80374.0
3865 135.08092 42793.0
3866 136.07613 1946515.0
3867 136.11234 44348.0
3868 137.05997 112159.0
3869 138.05539 37327.0
3870 138.09154 107538.0
3871 146.06033 140672.0
3872 146.09682 35123.0
3873 147.04449 448482.0
3874 147.06795 32058.0
3875 147.08089 54066.0
3876 148.0759 90038.0
3877 149.06003 660024.0
3878 150.09151 33706.0
3879 152.07103 119001.0
3880 161.0601 46725.0
3881 161.09631 40686.0
3882 162.09196 88271.0
3883 163.06331 31458.0
3884 164.07106 2144695.0
3885 164.10716 97593.0
3886 166.08664 3133889.0
3887 166.12283 98337.0
3888 167.09418 133413.0
3889 177.07883 31343.0
3890 178.12309 80524.0
3891 179.09425 38320.0
3892 180.10194 39682.0
3893 190.1227 42958.0
3894 192.10233 115116.0
3895 206.11787 45529.0
3896 208.13387 37258.0
3897 212.11047 103531.0
3898 240.10542 87328.0
3899
3900 SCANNUMBER: 1358
3901 IONMODE: positive
3902 SPECTRUMTYPE: Centroid
3903 FORMULA: C6H8N5O2ClS
3904 INCHIKEY: PGOOBECODWQEAB-UHFFFAOYSA-N
3905 SMILES: CN=C(NN(=O)=O)NCc1cnc(s1)Cl
3906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3908 IONIZATION: ESI+
3909 LICENSE: CC BY-NC
3910 COMPOUND_NAME: Clothianidin
3911 RETENTION_TIME: 2.767634
3912 PRECURSOR_MZ: 250.0162
3913 ADDUCT: [M+H]+
3914 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3915 NUM PEAKS: 12
3916 113.01702 68898.0
3917 131.96729 1556136.0
3918 146.97801 24619.0
3919 168.04659 701063.0
3920 169.05435 2394222.0
3921 172.98125 33776.0
3922 174.9729 46060.0
3923 203.01552 30320.0
3924 204.02304 121736.0
3925 206.01546 199604.0
3926 220.01871 34828.0
3927 250.01668 782407.0
3928
3929 SCANNUMBER: 4651
3930 IONMODE: positive
3931 SPECTRUMTYPE: Centroid
3932 FORMULA: C13H13N4O2ClS
3933 INCHIKEY: YXKMMRDKEKCERS-UHFFFAOYSA-N
3934 SMILES: N#Cc1nc(c(n1S(=O)(=O)N(C)C)c1ccc(cc1)C)Cl
3935 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3936 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3937 IONIZATION: ESI+
3938 LICENSE: CC BY-NC
3939 COMPOUND_NAME: Cyazofamid
3940 RETENTION_TIME: 6.824718
3941 PRECURSOR_MZ: 325.0526
3942 ADDUCT: [M+H]+
3943 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3944 NUM PEAKS: 14
3945 108.01175 7160721.0
3946 216.03249 215458.0
3947 217.0407 634975.0
3948 218.0482 106134.0
3949 225.11369 156877.0
3950 226.12143 91884.0
3951 233.06017 429313.0
3952 251.07034 448093.0
3953 251.10664 310661.0
3954 261.09036 1553497.0
3955 279.10236 522333.0
3956 325.052 1817226.0
3957 325.14325 121241.0
3958 325.23611 85648.0
3959
3960 SCANNUMBER: 2873
3961 IONMODE: positive
3962 SPECTRUMTYPE: Centroid
3963 FORMULA: C13H9N4OCl2F3S
3964 INCHIKEY: FNELVJVBIYMIMC-UHFFFAOYSA-N
3965 SMILES: N#Cc1nn(c(c1S(=O)CC)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
3966 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3967 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3968 IONIZATION: ESI+
3969 LICENSE: CC BY-NC
3970 COMPOUND_NAME: Ethiprole
3971 RETENTION_TIME: 5.828761
3972 PRECURSOR_MZ: 396.991
3973 ADDUCT: [M+H]+
3974 INSTRUMENT_TYPE: LC-ESI-Orbitrap
3975 NUM PEAKS: 11
3976 212.94865 522963.0
3977 227.9595 466048.0
3978 240.95441 720208.0
3979 254.9706 13822754.0
3980 263.97287 158454.0
3981 271.93167 238242.0
3982 288.95517 162603.0
3983 288.96835 478467.0
3984 315.97946 548987.0
3985 323.93817 233169.0
3986 350.94952 1933706.0
3987
3988 SCANNUMBER: 3176
3989 IONMODE: positive
3990 SPECTRUMTYPE: Centroid
3991 FORMULA: C13H18O5S
3992 INCHIKEY: IRCMYGHHKLLGHV-GFCCVEGCSA-N
3993 SMILES: CCOC1Oc2c(C1(C)C)cc(cc2)OS(=O)(=O)C
3994 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
3995 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
3996 IONIZATION: ESI+
3997 LICENSE: CC BY-NC
3998 COMPOUND_NAME: Ethofumesate
3999 RETENTION_TIME: 6.01901
4000 PRECURSOR_MZ: 287.0957
4001 ADDUCT: [M+H]+
4002 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4003 NUM PEAKS: 10
4004 121.06523 2086509.0
4005 149.09618 158152.0
4006 161.0601 278315.0
4007 162.0676 51729.0
4008 163.07561 321436.0
4009 179.07047 102226.0
4010 241.05281 803837.0
4011 259.06424 3450423.0
4012 277.07498 105295.0
4013 287.09497 1000737.0
4014
4015 SCANNUMBER: 4022
4016 IONMODE: positive
4017 SPECTRUMTYPE: Centroid
4018 FORMULA: C17H17N3OS
4019 INCHIKEY: LMVPQMGRYSRMIW-KRWDZBQOSA-N
4020 SMILES: CSC1=NC(C(=O)N1Nc1ccccc1)(C)c1ccccc1
4021 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4022 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4023 IONIZATION: ESI+
4024 LICENSE: CC BY-NC
4025 COMPOUND_NAME: Fenamidone
4026 RETENTION_TIME: 6.626915
4027 PRECURSOR_MZ: 312.1172
4028 ADDUCT: [M+H]+
4029 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4030 NUM PEAKS: 23
4031 92.0498 32114948.0
4032 103.05439 9639649.0
4033 104.04984 654872.0
4034 118.05279 339058.0
4035 120.081 4707760.0
4036 124.07605 564026.0
4037 133.06364 333596.0
4038 133.07642 2035568.0
4039 134.07159 10042268.0
4040 150.02492 4123380.0
4041 158.07153 1565433.0
4042 161.07108 557286.0
4043 165.04834 2679578.0
4044 170.09679 350930.0
4045 194.09637 1767185.0
4046 195.09152 465030.0
4047 206.08372 504328.0
4048 207.06779 429040.0
4049 211.12321 535099.0
4050 219.09235 850480.0
4051 221.0947 1138537.0
4052 236.11884 5452674.0
4053 237.04855 688489.0
4054
4055 SCANNUMBER: 3428
4056 IONMODE: positive
4057 SPECTRUMTYPE: Centroid
4058 FORMULA: C12H4N4OCl2F6S
4059 INCHIKEY: ZOCSXAVNDGMNBV-UHFFFAOYSA-N
4060 SMILES: N#Cc1nn(c(c1S(=O)C(F)(F)F)N)c1c(Cl)cc(cc1Cl)C(F)(F)F
4061 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4062 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4063 IONIZATION: ESI+
4064 LICENSE: CC BY-NC
4065 COMPOUND_NAME: Fipronil
4066 RETENTION_TIME: 6.367518
4067 PRECURSOR_MZ: 436.9474
4068 ADDUCT: [M+H]+
4069 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4070 NUM PEAKS: 44
4071 85.96982 4313.0
4072 113.00444 3712.0
4073 113.98832 5133.0
4074 139.99144 7362.0
4075 212.94781 4882.0
4076 221.00912 225249.0
4077 227.95949 26131.0
4078 228.96689 57334.0
4079 229.97443 5477.0
4080 238.95135 20431.0
4081 239.95872 31698.0
4082 240.95441 5173.0
4083 246.00426 38514.0
4084 246.98785 4361.0
4085 249.00337 20177.0
4086 252.98164 49955.0
4087 253.96179 34002.0
4088 254.96948 369569.0
4089 255.97771 5120.0
4090 256.92007 8581.0
4091 257.96988 6310.0
4092 258.00436 15884.0
4093 262.96518 141114.0
4094 263.94986 4319.0
4095 264.95398 10810.0
4096 265.00839 13074.0
4097 266.97012 5374.0
4098 270.00439 13928.0
4099 270.92358 71148.0
4100 277.9621 52537.0
4101 280.97632 110429.0
4102 281.98138 13157.0
4103 284.00772 9139.0
4104 285.01489 32296.0
4105 287.96118 3855.0
4106 289.97687 181252.0
4107 305.97165 38958.0
4108 314.97189 30271.0
4109 315.97946 17897.0
4110 319.98468 18911.0
4111 332.98279 23894.0
4112 341.94772 7327.0
4113 350.94775 6206.0
4114 367.95102 6446.0
4115
4116 SCANNUMBER: 3663
4117 IONMODE: positive
4118 SPECTRUMTYPE: Centroid
4119 FORMULA: C14H13N3O2F4S
4120 INCHIKEY: IANUJLZYFUDJIH-UHFFFAOYSA-N
4121 SMILES: Fc1ccc(cc1)N(C(=O)COc1nnc(s1)C(F)(F)F)C(C)C
4122 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4123 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4124 IONIZATION: ESI+
4125 LICENSE: CC BY-NC
4126 COMPOUND_NAME: Flufenacet
4127 RETENTION_TIME: 6.476889
4128 PRECURSOR_MZ: 364.0744
4129 ADDUCT: [M+H]+
4130 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4131 NUM PEAKS: 5
4132 124.05603 201655.0
4133 152.0509 5487354.0
4134 152.08713 528888.0
4135 194.09782 19271964.0
4136 364.07422 2107439.0
4137
4138 SCANNUMBER: 7986
4139 IONMODE: positive
4140 SPECTRUMTYPE: Centroid
4141 FORMULA: C17H21N2O2ClS
4142 INCHIKEY: XGWIJUOSCAQSSV-XHDPSFHLSA-N
4143 SMILES: CC1N(C(=O)SC1c1ccc(cc1)Cl)C(=NC1CCCCC1)O
4144 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4145 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4146 IONIZATION: ESI+
4147 LICENSE: CC BY-NC
4148 COMPOUND_NAME: Hexythiazox
4149 RETENTION_TIME: 7.46046
4150 PRECURSOR_MZ: 353.1096
4151 ADDUCT: [M+H]+
4152 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4153 NUM PEAKS: 18
4154 115.0543 1419536.0
4155 116.06212 1728574.0
4156 117.05739 141175.0
4157 125.01533 77703.0
4158 132.08089 464129.0
4159 133.06488 142255.0
4160 133.08878 1059309.0
4161 140.04968 116606.0
4162 141.05769 118308.0
4163 143.06068 285902.0
4164 151.03107 3098662.0
4165 153.03435 252766.0
4166 159.06828 444319.0
4167 168.05769 6763262.0
4168 176.02615 779438.0
4169 194.03688 1165217.0
4170 210.01369 101590.0
4171 228.02509 203533.0
4172
4173 SCANNUMBER: 6090
4174 IONMODE: positive
4175 SPECTRUMTYPE: Centroid
4176 FORMULA: C16H14N2O2S
4177 INCHIKEY: XIGAUIHYSDTJHW-UHFFFAOYSA-N
4178 SMILES: O=C(N(c1ccccc1)C)COc1nc2c(s1)cccc2
4179 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4180 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4181 IONIZATION: ESI+
4182 LICENSE: CC BY-NC
4183 COMPOUND_NAME: Mefenacet
4184 RETENTION_TIME: 7.143147
4185 PRECURSOR_MZ: 299.0857
4186 ADDUCT: [M+H]+
4187 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4188 NUM PEAKS: 10
4189 91.05441 4904942.0
4190 93.07003 396728.0
4191 95.04928 309109.0
4192 103.05439 240325.0
4193 105.05748 315163.0
4194 118.06553 748880.0
4195 120.081 20302168.0
4196 136.02161 2145909.0
4197 148.0759 2833957.0
4198 152.01669 272045.0
4199
4200 SCANNUMBER: 1880
4201 IONMODE: positive
4202 SPECTRUMTYPE: Centroid
4203 FORMULA: C14H13NO7S
4204 INCHIKEY: KPUREKXXPHOJQT-UHFFFAOYSA-N
4205 SMILES: O=C1CCCC(=O)C1C(=O)c1ccc(cc1N(=O)=O)S(=O)(=O)C
4206 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4207 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4208 IONIZATION: ESI+
4209 LICENSE: CC BY-NC
4210 COMPOUND_NAME: Mesotrione
4211 RETENTION_TIME: 4.438974
4212 PRECURSOR_MZ: 340.0492
4213 ADDUCT: [M+H]+
4214 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4215 NUM PEAKS: 21
4216 92.0498 20384.0
4217 94.02896 22521.0
4218 95.01298 42541.0
4219 104.01339 1414098.0
4220 107.0131 68271.0
4221 108.02079 22960.0
4222 111.04435 27776.0
4223 119.01284 29585.0
4224 122.02398 38301.0
4225 136.03949 15704.0
4226 154.97983 175640.0
4227 166.0137 179306.0
4228 170.00336 47194.0
4229 182.0032 34021.0
4230 214.06305 78325.0
4231 216.00862 81842.0
4232 227.99644 875193.0
4233 260.02258 25724.0
4234 275.03772 37760.0
4235 293.04776 19676.0
4236 294.05606 18376.0
4237
4238 SCANNUMBER: 2365
4239 IONMODE: positive
4240 SPECTRUMTYPE: Centroid
4241 FORMULA: C11H21N5OS
4242 INCHIKEY: DDUIUBPJPOKOMV-UHFFFAOYSA-N
4243 SMILES: COCCCN=c1nc(SC)[nH]c(=NC(C)C)[nH]1
4244 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4245 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4246 IONIZATION: ESI+
4247 LICENSE: CC BY-NC
4248 COMPOUND_NAME: Methoprotryne
4249 RETENTION_TIME: 4.953537
4250 PRECURSOR_MZ: 272.1545
4251 ADDUCT: [M+H]+
4252 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4253 NUM PEAKS: 15
4254 91.03273 1224280.0
4255 103.03277 469421.0
4256 108.05575 1098439.0
4257 116.0279 2387399.0
4258 125.0825 7238442.0
4259 150.07768 1073510.0
4260 152.09319 544524.0
4261 156.03424 386143.0
4262 156.05936 523005.0
4263 158.04967 579874.0
4264 170.04977 30639952.0
4265 198.08067 12326767.0
4266 212.09639 2176296.0
4267 230.10741 452827.0
4268 240.1284 1276547.0
4269
4270 SCANNUMBER: 1932
4271 IONMODE: positive
4272 SPECTRUMTYPE: Centroid
4273 FORMULA: C8H14N4OS
4274 INCHIKEY: FOXFZRUHNHCZPX-UHFFFAOYSA-N
4275 SMILES: CSc1nnc(c(=O)n1N)C(C)(C)C
4276 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4277 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4278 IONIZATION: ESI+
4279 LICENSE: CC BY-NC
4280 COMPOUND_NAME: Metribuzin
4281 RETENTION_TIME: 4.458099
4282 PRECURSOR_MZ: 215.0965
4283 ADDUCT: [M+H]+
4284 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4285 NUM PEAKS: 62
4286 85.08886 22454.0
4287 87.00137 169483.0
4288 88.00926 84542.0
4289 89.01718 426359.0
4290 95.06072 92527.0
4291 96.04461 50118.0
4292 97.06514 96987.0
4293 98.05901 20223.0
4294 99.09205 39234.0
4295 104.02791 100681.0
4296 108.06841 101836.0
4297 109.07641 56085.0
4298 110.06014 53533.0
4299 110.08431 26239.0
4300 114.03733 55997.0
4301 114.99636 118244.0
4302 115.0202 36933.0
4303 116.01549 91102.0
4304 117.01186 22228.0
4305 123.05569 75674.0
4306 123.07951 19671.0
4307 124.06344 40346.0
4308 124.08718 18832.0
4309 125.07124 54613.0
4310 125.0825 115086.0
4311 126.10277 28501.0
4312 129.03598 19818.0
4313 130.03105 252134.0
4314 131.0276 22354.0
4315 131.03888 1631897.0
4316 139.03265 27241.0
4317 139.09824 52072.0
4318 140.04034 101100.0
4319 141.03566 33429.0
4320 141.04825 19469.0
4321 143.06389 91872.0
4322 144.03552 36694.0
4323 145.05458 227341.0
4324 147.91982 56049.0
4325 147.93188 52360.0
4326 147.93575 42677.0
4327 147.94106 55028.0
4328 153.07755 94895.0
4329 154.04378 27710.0
4330 155.05132 25496.0
4331 155.06427 49916.0
4332 156.05936 708006.0
4333 157.04344 120558.0
4334 157.05453 30768.0
4335 168.02261 18988.0
4336 170.07477 29338.0
4337 171.05882 968992.0
4338 171.07022 30976.0
4339 171.08282 34546.0
4340 172.07808 172693.0
4341 173.50877 74710.0
4342 182.03879 33707.0
4343 183.04619 29308.0
4344 184.05394 333698.0
4345 186.08231 47791.0
4346 187.10153 1851092.0
4347 215.09644 112225.0
4348
4349 SCANNUMBER: 2407
4350 IONMODE: positive
4351 SPECTRUMTYPE: Centroid
4352 FORMULA: C10H19N5S
4353 INCHIKEY: AAEVYOVXGOFMJO-UHFFFAOYSA-N
4354 SMILES: CSc1nc(=NC(C)C)[nH]c(=NC(C)C)[nH]1
4355 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4356 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4357 IONIZATION: ESI+
4358 LICENSE: CC BY-NC
4359 COMPOUND_NAME: Prometryne
4360 RETENTION_TIME: 4.990861
4361 PRECURSOR_MZ: 242.1439
4362 ADDUCT: [M+H]+
4363 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4364 NUM PEAKS: 15
4365 85.05116 4457818.0
4366 91.03273 8009682.0
4367 96.05572 6069758.0
4368 102.03746 367626.0
4369 110.04619 4165152.0
4370 110.0716 444450.0
4371 113.0825 1093208.0
4372 116.0279 11189147.0
4373 138.07761 4951850.0
4374 144.05917 3781341.0
4375 158.04646 408855.0
4376 158.04967 34215304.0
4377 173.50693 425480.0
4378 186.08095 16656961.0
4379 200.09659 2036050.0
4380
4381 SCANNUMBER: 8415
4382 IONMODE: positive
4383 SPECTRUMTYPE: Centroid
4384 FORMULA: C19H25N2OClS
4385 INCHIKEY: DWFZBUWUXWZWKD-UHFFFAOYSA-N
4386 SMILES: O=c1c(Cl)c(SCc2ccc(cc2)C(C)(C)C)cnn1C(C)(C)C
4387 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4388 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4389 IONIZATION: ESI+
4390 LICENSE: CC BY-NC
4391 COMPOUND_NAME: Pyridaben
4392 RETENTION_TIME: 7.556859
4393 PRECURSOR_MZ: 365.1459
4394 ADDUCT: [M+H]+
4395 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4396 NUM PEAKS: 3
4397 147.11726 1746679.0
4398 309.0834 39061400.0
4399 365.14478 6893662.0
4400
4401 SCANNUMBER: 1608
4402 IONMODE: positive
4403 SPECTRUMTYPE: Centroid
4404 FORMULA: C8H15N5S
4405 INCHIKEY: MGLWZSOBALDPEK-UHFFFAOYSA-N
4406 SMILES: CCN=c1nc(SC)[nH]c(=NCC)[nH]1
4407 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4408 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4409 IONIZATION: ESI+
4410 LICENSE: CC BY-NC
4411 COMPOUND_NAME: Simetryn
4412 RETENTION_TIME: 3.75983
4413 PRECURSOR_MZ: 214.1124
4414 ADDUCT: [M+H]+
4415 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4416 NUM PEAKS: 12
4417 91.03273 299056.0
4418 96.05597 10435853.0
4419 102.03746 159989.0
4420 113.0825 349517.0
4421 116.0279 6039216.0
4422 124.08718 4340512.0
4423 138.07761 424357.0
4424 144.05917 2698291.0
4425 158.04967 123923.0
4426 166.10905 576911.0
4427 186.08095 411980.0
4428 214.11266 506708.0
4429
4430 SCANNUMBER: 2110
4431 IONMODE: positive
4432 SPECTRUMTYPE: Centroid
4433 FORMULA: C11H10N4O3Cl2F2S
4434 INCHIKEY: OORLZFUTLGXMEF-UHFFFAOYSA-N
4435 SMILES: Clc1cc(Cl)c(cc1n1nc(n(c1=O)C(F)F)C)NS(=O)(=O)C
4436 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4437 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4438 IONIZATION: ESI+
4439 LICENSE: CC BY-NC
4440 COMPOUND_NAME: Sulfentrazone
4441 RETENTION_TIME: 4.825635
4442 PRECURSOR_MZ: 386.99
4443 ADDUCT: [M+H]+
4444 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4445 NUM PEAKS: 48
4446 92.03084 36986.0
4447 109.9793 24541.0
4448 111.99506 13105.0
4449 127.99009 18850.0
4450 136.99023 73690.0
4451 139.00583 127950.0
4452 145.95616 142592.0
4453 146.00066 61013.0
4454 146.96414 17631.0
4455 149.04001 58665.0
4456 155.00107 516575.0
4457 157.95639 179021.0
4458 163.96677 638082.0
4459 172.96719 294246.0
4460 173.50693 15383.0
4461 173.95125 25670.0
4462 173.97466 222766.0
4463 175.96661 26415.0
4464 178.01723 464585.0
4465 180.03255 13838.0
4466 182.01176 108423.0
4467 186.98276 774653.0
4468 190.97755 43534.0
4469 198.94617 336099.0
4470 200.96233 30494.0
4471 212.00275 22753.0
4472 213.9933 128858.0
4473 218.9523 26640.0
4474 221.02235 12118.0
4475 222.03113 12834.0
4476 223.03876 132014.0
4477 226.96516 14865.0
4478 232.00861 308335.0
4479 245.96388 122236.0
4480 246.97118 31675.0
4481 256.99966 41655.0
4482 258.00772 138182.0
4483 271.01935 68960.0
4484 272.02798 110904.0
4485 273.035 1123625.0
4486 274.04276 16257.0
4487 279.98544 298347.0
4488 286.99054 64325.0
4489 287.99789 19349.0
4490 289.03033 15241.0
4491 306.99692 72556.0
4492 308.00412 68794.0
4493 336.99271 19232.0
4494
4495 SCANNUMBER: 2407
4496 IONMODE: positive
4497 SPECTRUMTYPE: Centroid
4498 FORMULA: C10H19N5S
4499 INCHIKEY: IROINLKCQGIITA-UHFFFAOYSA-N
4500 SMILES: CCN=c1nc([nH]c(n1)SC)NC(C)(C)C
4501 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4502 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4503 IONIZATION: ESI+
4504 LICENSE: CC BY-NC
4505 COMPOUND_NAME: Terbutryn
4506 RETENTION_TIME: 4.990861
4507 PRECURSOR_MZ: 242.1439
4508 ADDUCT: [M+H]+
4509 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4510 NUM PEAKS: 15
4511 85.05116 4457818.0
4512 91.03273 8009682.0
4513 96.05572 6069758.0
4514 102.03746 367626.0
4515 110.04619 4165152.0
4516 110.0716 444450.0
4517 113.0825 1093208.0
4518 116.0279 11189147.0
4519 138.07761 4951850.0
4520 144.05917 3781341.0
4521 158.04646 408855.0
4522 158.04967 34215304.0
4523 173.50693 425480.0
4524 186.08095 16656961.0
4525 200.09659 2036050.0
4526
4527 SCANNUMBER: 1232
4528 IONMODE: positive
4529 SPECTRUMTYPE: Centroid
4530 FORMULA: C10H7N3S
4531 INCHIKEY: WJCNZQLZVWNLKY-UHFFFAOYSA-N
4532 SMILES: c1scc(n1)c1nc2c([nH]1)cccc2
4533 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4534 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4535 IONIZATION: ESI+
4536 LICENSE: CC BY-NC
4537 COMPOUND_NAME: Thiabendazole
4538 RETENTION_TIME: 2.44406
4539 PRECURSOR_MZ: 202.0437
4540 ADDUCT: [M+H]+
4541 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4542 NUM PEAKS: 7
4543 92.0498 482307.0
4544 131.06062 3699935.0
4545 143.06068 408061.0
4546 158.07153 301732.0
4547 170.07179 139529.0
4548 175.03255 9873992.0
4549 202.04396 3731232.0
4550
4551 SCANNUMBER: 1685
4552 IONMODE: positive
4553 SPECTRUMTYPE: Centroid
4554 FORMULA: C10H9N4ClS
4555 INCHIKEY: HOKKPVIRMVDYPB-UHFFFAOYSA-N
4556 SMILES: N#CN=C1SCCN1Cc1ccc(nc1)Cl
4557 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4558 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4559 IONIZATION: ESI+
4560 LICENSE: CC BY-NC
4561 COMPOUND_NAME: Thiacloprid
4562 RETENTION_TIME: 4.159843
4563 PRECURSOR_MZ: 253.0315
4564 ADDUCT: [M+H]+
4565 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4566 NUM PEAKS: 6
4567 90.03403 1177314.0
4568 91.04182 256154.0
4569 98.99973 1052050.0
4570 108.0446 146293.0
4571 126.01085 11655971.0
4572 144.02113 633179.0
4573
4574 SCANNUMBER: 1108
4575 IONMODE: positive
4576 SPECTRUMTYPE: Centroid
4577 FORMULA: C8H10N5O3ClS
4578 INCHIKEY: NWWZPOKUUAIXIW-UHFFFAOYSA-N
4579 SMILES: CN1COCN(C1=NN(=O)=O)Cc1cnc(s1)Cl
4580 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4581 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4582 IONIZATION: ESI+
4583 LICENSE: CC BY-NC
4584 COMPOUND_NAME: Thiamethoxam
4585 RETENTION_TIME: 2.35524
4586 PRECURSOR_MZ: 292.0273
4587 ADDUCT: [M+H]+
4588 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4589 NUM PEAKS: 10
4590 131.96729 856494.0
4591 174.9729 61417.0
4592 180.04681 65222.0
4593 181.0547 129376.0
4594 210.05699 499700.0
4595 211.06477 3262623.0
4596 245.02655 33196.0
4597 246.0343 359117.0
4598 248.02554 112237.0
4599 292.02722 584625.0
4600
4601 SCANNUMBER: 2638
4602 IONMODE: positive
4603 SPECTRUMTYPE: Centroid
4604 FORMULA: C9H7N3S
4605 INCHIKEY: DQJCHOQLCLEDLL-UHFFFAOYSA-N
4606 SMILES: Cc1cccc2c1n1cnnc1s2
4607 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4608 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4609 IONIZATION: ESI+
4610 LICENSE: CC BY-NC
4611 COMPOUND_NAME: Tricyclazole
4612 RETENTION_TIME: 5.514598
4613 PRECURSOR_MZ: 190.0439
4614 ADDUCT: [M+H]+
4615 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4616 NUM PEAKS: 10
4617 92.0498 1103195.0
4618 109.01101 3220386.0
4619 119.06059 619856.0
4620 127.02138 192273.0
4621 129.04501 178061.0
4622 130.04021 316945.0
4623 136.02161 16492967.0
4624 137.01691 212259.0
4625 163.03258 14491751.0
4626 190.04391 4390148.0
4627
4628 SCANNUMBER: 2801
4629 IONMODE: positive
4630 SPECTRUMTYPE: Centroid
4631 FORMULA: C17H12N2OCl2
4632 INCHIKEY: NHOWDZOIZKMVAI-KRWDZBQOSA-N
4633 SMILES: Clc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
4634 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4635 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4636 IONIZATION: ESI+
4637 LICENSE: CC BY-NC
4638 COMPOUND_NAME: Fenarimol
4639 RETENTION_TIME: 6.876775
4640 PRECURSOR_MZ: 331.0412
4641 ADDUCT: [M+H]+
4642 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4643 NUM PEAKS: 60
4644 129.01041 62692.0
4645 138.99483 4713270.0
4646 139.00581 348352.0
4647 140.02657 87193.0
4648 149.01559 101793.0
4649 156.06877 160067.0
4650 157.07619 145321.0
4651 160.97346 447898.0
4652 161.97681 363570.0
4653 164.0265 120667.0
4654 165.07053 109460.0
4655 178.07843 118150.0
4656 183.0555 74353.0
4657 184.06332 56066.0
4658 185.07138 63091.0
4659 189.07033 2498508.0
4660 192.02161 92048.0
4661 192.04518 47251.0
4662 199.0313 150848.0
4663 200.03886 96007.0
4664 203.07297 92058.0
4665 204.08092 678200.0
4666 205.06487 253030.0
4667 205.08929 197254.0
4668 206.07339 64967.0
4669 212.03918 81877.0
4670 216.08105 187436.0
4671 217.06558 157687.0
4672 219.0323 135275.0
4673 220.0406 48463.0
4674 223.03162 1274143.0
4675 224.03886 340107.0
4676 225.04663 54849.0
4677 231.0923 53552.0
4678 232.07594 380360.0
4679 232.09967 52199.0
4680 232.99239 244669.0
4681 233.08405 997290.0
4682 235.00783 124586.0
4683 238.04195 729158.0
4684 240.05751 690775.0
4685 241.04176 517674.0
4686 241.06586 115853.0
4687 242.08463 143951.0
4688 243.09258 198185.0
4689 250.04214 378960.0
4690 251.0031 434485.0
4691 251.02657 76166.0
4692 251.05006 585923.0
4693 252.03401 1565574.0
4694 259.00827 2379846.0
4695 259.08661 47950.0
4696 266.03717 318342.0
4697 267.04504 216878.0
4698 267.06848 215642.0
4699 268.05276 3869425.0
4700 276.03445 91579.0
4701 277.0527 143152.0
4702 278.06161 515869.0
4703 279.06857 114232.0
4704
4705 SCANNUMBER: 3202
4706 IONMODE: positive
4707 SPECTRUMTYPE: Centroid
4708 FORMULA: C19H17N4Cl
4709 INCHIKEY: RQDJADAKIFFEKQ-IBGZPJMESA-N
4710 SMILES: N#CC(c1ccccc1)(Cn1cncn1)CCc1ccc(cc1)Cl
4711 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4712 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4713 IONIZATION: ESI+
4714 LICENSE: CC BY-NC
4715 COMPOUND_NAME: Fenbuconazole
4716 RETENTION_TIME: 7.045859
4717 PRECURSOR_MZ: 337.1223
4718 ADDUCT: [M+H]+
4719 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4720 NUM PEAKS: 9
4721 89.03882 491858.0
4722 91.05441 1708709.0
4723 103.05439 763259.0
4724 125.01532 31583906.0
4725 128.062 614101.0
4726 129.07021 1018109.0
4727 139.0309 716816.0
4728 155.06064 335216.0
4729 163.0309 736285.0
4730
4731 SCANNUMBER: 3422
4732 IONMODE: positive
4733 SPECTRUMTYPE: Centroid
4734 FORMULA: C16H8N5OCl2F
4735 INCHIKEY: IJJVMEJXYNJXOJ-UHFFFAOYSA-N
4736 SMILES: Clc1ccc(c(c1)Cl)n1c(nc2c(c1=O)cc(cc2)F)n1cncn1
4737 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4738 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4739 IONIZATION: ESI+
4740 LICENSE: CC BY-NC
4741 COMPOUND_NAME: Fluquinconazole
4742 RETENTION_TIME: 7.093534
4743 PRECURSOR_MZ: 376.0173
4744 ADDUCT: [M+H]+
4745 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4746 NUM PEAKS: 22
4747 108.02471 848273.0
4748 123.99523 983397.0
4749 126.03514 85852.0
4750 158.97679 294325.0
4751 163.03033 1264696.0
4752 181.04097 120423.0
4753 195.05714 105799.0
4754 243.01224 134077.0
4755 244.01985 783328.0
4756 251.97818 94741.0
4757 272.01474 3792436.0
4758 278.98978 1325774.0
4759 279.97287 100928.0
4760 287.02576 171499.0
4761 306.98392 7738432.0
4762 313.02911 148350.0
4763 314.03632 96754.0
4764 324.99539 291864.0
4765 331.97888 91552.0
4766 339.01056 449848.0
4767 349.00613 731296.0
4768 349.98984 271485.0
4769
4770 SCANNUMBER: 1408
4771 IONMODE: positive
4772 SPECTRUMTYPE: Centroid
4773 FORMULA: C16H13N3OF2
4774 INCHIKEY: JWUCHKBSVLQQCO-INIZCTEOSA-N
4775 SMILES: Fc1ccc(cc1)C(c1ccccc1F)(Cn1cncn1)O
4776 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4777 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4778 IONIZATION: ESI+
4779 LICENSE: CC BY-NC
4780 COMPOUND_NAME: Flutriafol
4781 RETENTION_TIME: 5.240544
4782 PRECURSOR_MZ: 302.1111
4783 ADDUCT: [M+H]+
4784 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4785 NUM PEAKS: 11
4786 109.04492 5549990.0
4787 113.03991 603136.0
4788 123.02199 197823.0
4789 123.02419 14667272.0
4790 123.03517 2231147.0
4791 137.03973 187845.0
4792 165.06996 216662.0
4793 194.05283 196543.0
4794 195.06081 577107.0
4795 214.05884 311976.0
4796 215.0668 353163.0
4797
4798 SCANNUMBER: 1202
4799 IONMODE: positive
4800 SPECTRUMTYPE: Centroid
4801 FORMULA: C11H8N2O
4802 INCHIKEY: UYJUZNLFJAWNEZ-UHFFFAOYSA-N
4803 SMILES: c1coc(c1)c1nc2c([nH]1)cccc2
4804 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4805 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4806 IONIZATION: ESI+
4807 LICENSE: CC BY-NC
4808 COMPOUND_NAME: Fuberidazole
4809 RETENTION_TIME: 2.456748
4810 PRECURSOR_MZ: 185.0715
4811 ADDUCT: [M+H]+
4812 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4813 NUM PEAKS: 15
4814 92.0498 2714348.0
4815 103.05439 924742.0
4816 118.05279 1356359.0
4817 119.06059 1561269.0
4818 128.04956 416024.0
4819 129.04501 934098.0
4820 129.05762 1711080.0
4821 130.06528 5627980.0
4822 131.06062 2006719.0
4823 142.05298 1703655.0
4824 143.06068 769483.0
4825 155.06064 2222038.0
4826 156.06877 35950644.0
4827 157.07619 39653584.0
4828 185.0714 6790632.0
4829
4830 SCANNUMBER: 1619
4831 IONMODE: positive
4832 SPECTRUMTYPE: Centroid
4833 FORMULA: C15H18N3OCl
4834 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
4835 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
4836 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4837 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4838 IONIZATION: ESI+
4839 LICENSE: CC BY-NC
4840 COMPOUND_NAME: Cyproconazole_1
4841 RETENTION_TIME: 6.138374
4842 PRECURSOR_MZ: 292.122
4843 ADDUCT: [M+H]+
4844 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4845 NUM PEAKS: 4
4846 89.03882 111896.0
4847 125.01532 6537308.0
4848 138.99483 329090.0
4849 139.00581 166501.0
4850
4851 SCANNUMBER: 1786
4852 IONMODE: positive
4853 SPECTRUMTYPE: Centroid
4854 FORMULA: C15H18N3OCl
4855 INCHIKEY: UFNOUKDBUJZYDE-UHFFFAOYSA-N
4856 SMILES: CC(C(c1ccc(cc1)Cl)(Cn1ncnc1)O)C1CC1
4857 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4858 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4859 IONIZATION: ESI+
4860 LICENSE: CC BY-NC
4861 COMPOUND_NAME: Cyproconazole_2
4862 RETENTION_TIME: 6.36811
4863 PRECURSOR_MZ: 292.1225
4864 ADDUCT: [M+H]+
4865 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4866 NUM PEAKS: 4
4867 89.03882 144933.0
4868 125.01532 8553550.0
4869 138.99483 403028.0
4870 139.00581 198856.0
4871
4872 SCANNUMBER: 2657
4873 IONMODE: positive
4874 SPECTRUMTYPE: Centroid
4875 FORMULA: C15H19N3OCl2
4876 INCHIKEY: URDNHJIVMYZFRT-UHFFFAOYSA-N
4877 SMILES: Clc1ccc(c(c1)Cl)CC(C(C(C)(C)C)O)n1cncn1
4878 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4879 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4880 IONIZATION: ESI+
4881 LICENSE: CC BY-NC
4882 COMPOUND_NAME: Diclobutrazol
4883 RETENTION_TIME: 6.830443
4884 PRECURSOR_MZ: 328.0983
4885 ADDUCT: [M+H]+
4886 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4887 NUM PEAKS: 11
4888 122.99965 485826.0
4889 125.01532 529574.0
4890 137.01562 496542.0
4891 158.97626 45675696.0
4892 164.03891 599051.0
4893 172.9556 1689517.0
4894 172.99223 1044544.0
4895 174.97104 486149.0
4896 186.97108 498843.0
4897 190.96622 746907.0
4898 199.00793 579087.0
4899
4900 SCANNUMBER: 4342
4901 IONMODE: positive
4902 SPECTRUMTYPE: Centroid
4903 FORMULA: C19H17N3O3Cl2
4904 INCHIKEY: BQYJATMQXGBDHF-UHFFFAOYSA-N
4905 SMILES: CC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Oc1ccc(cc1)Cl
4906 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4907 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4908 IONIZATION: ESI+
4909 LICENSE: CC BY-NC
4910 COMPOUND_NAME: Difenoconazole
4911 RETENTION_TIME: 7.351549
4912 PRECURSOR_MZ: 406.0727
4913 ADDUCT: [M+H]+
4914 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4915 NUM PEAKS: 13
4916 129.07021 341601.0
4917 139.00626 338485.0
4918 141.01048 334473.0
4919 152.06247 924840.0
4920 153.07042 500230.0
4921 181.06517 598188.0
4922 187.03149 1315167.0
4923 188.03915 3752594.0
4924 215.02702 454036.0
4925 216.03418 363614.0
4926 223.00838 2665156.0
4927 251.0031 32513990.0
4928 264.98291 3756956.0
4929
4930 SCANNUMBER: 3119
4931 IONMODE: positive
4932 SPECTRUMTYPE: Centroid
4933 FORMULA: C15H17N3OCl2
4934 INCHIKEY: FBOUIAKEJMZPQG-CQSZACIVSA-N
4935 SMILES: Clc1ccc(c(c1)Cl)C=C(C(C(C)(C)C)O)n1cncn1
4936 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
4937 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
4938 IONIZATION: ESI+
4939 LICENSE: CC BY-NC
4940 COMPOUND_NAME: Diniconazole
4941 RETENTION_TIME: 6.999194
4942 PRECURSOR_MZ: 326.0832
4943 ADDUCT: [M+H]+
4944 INSTRUMENT_TYPE: LC-ESI-Orbitrap
4945 NUM PEAKS: 52
4946 87.0807 115189.0
4947 110.0716 52760.0
4948 123.00002 65949.0
4949 136.00755 116731.0
4950 137.01562 125799.0
4951 141.07028 87788.0
4952 143.08594 53581.0
4953 145.0649 52799.0
4954 148.08749 54447.0
4955 150.02344 61653.0
4956 153.07042 57255.0
4957 154.07816 75541.0
4958 158.97679 4013011.0
4959 162.0233 223821.0
4960 164.03891 43958.0
4961 165.01022 141964.0
4962 166.0183 79777.0
4963 169.10155 324107.0
4964 170.97658 348553.0
4965 172.95621 929271.0
4966 172.96719 160833.0
4967 172.99223 196389.0
4968 175.0313 83110.0
4969 176.03931 389366.0
4970 179.02609 125863.0
4971 180.03384 98155.0
4972 182.07175 55824.0
4973 182.97643 126111.0
4974 184.99236 46623.0
4975 185.98766 43685.0
4976 189.0215 81465.0
4977 189.04662 463062.0
4978 190.02985 105876.0
4979 191.02502 124599.0
4980 193.04185 237565.0
4981 196.99208 133380.0
4982 203.03725 47288.0
4983 203.06287 40626.0
4984 204.07076 337511.0
4985 205.01678 42726.0
4986 207.0574 131489.0
4987 209.9998 62865.0
4988 216.03247 187324.0
4989 217.0407 287524.0
4990 224.01547 69804.0
4991 230.04839 54464.0
4992 234.04297 67828.0
4993 240.0096 86885.0
4994 252.00932 126391.0
4995 264.0097 43206.0
4996 270.01987 48934.0
4997 278.02554 102202.0
4998
4999 SCANNUMBER: 3124
5000 IONMODE: positive
5001 SPECTRUMTYPE: Centroid
5002 FORMULA: C17H13N3OClF
5003 INCHIKEY: ZMYFCFLJBGAQRS-IAGOWNOFSA-N
5004 SMILES: Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl
5005 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5006 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5007 IONIZATION: ESI+
5008 LICENSE: CC BY-NC
5009 COMPOUND_NAME: Epoxiconazole
5010 RETENTION_TIME: 6.999194
5011 PRECURSOR_MZ: 330.0806
5012 ADDUCT: [M+H]+
5013 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5014 NUM PEAKS: 12
5015 91.05464 783917.0
5016 101.03878 454726.0
5017 113.01572 623551.0
5018 113.04023 604178.0
5019 119.04978 1591248.0
5020 121.04307 362239.0
5021 121.04521 27069946.0
5022 123.02455 5942544.0
5023 123.03517 2030362.0
5024 129.04501 7068444.0
5025 138.99483 468356.0
5026 141.01048 1219612.0
5027
5028 SCANNUMBER: 2581
5029 IONMODE: positive
5030 SPECTRUMTYPE: Centroid
5031 FORMULA: C14H15N3O2Cl2
5032 INCHIKEY: DWRKFAJEBUWTQM-UHFFFAOYSA-N
5033 SMILES: CCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
5034 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5035 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5036 IONIZATION: ESI+
5037 LICENSE: CC BY-NC
5038 COMPOUND_NAME: Etaconazole
5039 RETENTION_TIME: 6.802904
5040 PRECURSOR_MZ: 328.0626
5041 ADDUCT: [M+H]+
5042 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5043 NUM PEAKS: 10
5044 122.99965 480348.0
5045 125.01532 599928.0
5046 137.01562 455760.0
5047 158.97626 39434140.0
5048 164.03891 610435.0
5049 172.9556 1469728.0
5050 172.99223 970218.0
5051 174.97166 597883.0
5052 190.96622 527039.0
5053 199.00793 567443.0
5054
5055 SCANNUMBER: 1043
5056 IONMODE: positive
5057 SPECTRUMTYPE: Centroid
5058 FORMULA: C11H19N3O
5059 INCHIKEY: BBXXLROWFHWFQY-UHFFFAOYSA-N
5060 SMILES: CCCCc1c(O)nc(=NCC)[nH]c1C
5061 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5062 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5063 IONIZATION: ESI+
5064 LICENSE: CC BY-NC
5065 COMPOUND_NAME: Ethirimol
5066 RETENTION_TIME: 2.246086
5067 PRECURSOR_MZ: 210.1608
5068 ADDUCT: [M+H]+
5069 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5070 NUM PEAKS: 32
5071 93.07027 325229.0
5072 95.06072 869968.0
5073 95.08585 891568.0
5074 96.0446 781962.0
5075 97.03999 1008744.0
5076 98.06031 16588468.0
5077 105.07019 215544.0
5078 107.07314 1858556.0
5079 109.0761 345145.0
5080 110.06044 242964.0
5081 110.0716 341679.0
5082 110.09671 170712.0
5083 111.07922 353713.0
5084 112.11221 261603.0
5085 114.06642 269861.0
5086 120.081 391118.0
5087 122.07138 761007.0
5088 122.08405 230087.0
5089 122.09672 693029.0
5090 123.05569 456004.0
5091 124.06344 347297.0
5092 138.06627 3057256.0
5093 139.07446 2046408.0
5094 140.10709 14705233.0
5095 150.10286 1256237.0
5096 152.08211 570565.0
5097 165.10242 2897067.0
5098 166.09755 407251.0
5099 167.10577 1091732.0
5100 182.12912 2661313.0
5101 193.13402 1554662.0
5102 210.15997 2414378.0
5103
5104 SCANNUMBER: 2543
5105 IONMODE: positive
5106 SPECTRUMTYPE: Centroid
5107 FORMULA: C14H17N3OCl2
5108 INCHIKEY: STMIIPIFODONDC-AWEZNQCLSA-N
5109 SMILES: CCCCC(c1ccc(cc1Cl)Cl)(Cn1cncn1)O
5110 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5111 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5112 IONIZATION: ESI+
5113 LICENSE: CC BY-NC
5114 COMPOUND_NAME: Hexaconazole
5115 RETENTION_TIME: 6.793731
5116 PRECURSOR_MZ: 314.0833
5117 ADDUCT: [M+H]+
5118 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5119 NUM PEAKS: 16
5120 115.05463 149487.0
5121 123.00002 104704.0
5122 125.0157 1580755.0
5123 129.01041 156034.0
5124 136.00755 162737.0
5125 139.00626 458884.0
5126 146.97656 554008.0
5127 149.01559 424582.0
5128 150.02344 1003022.0
5129 153.01047 351412.0
5130 158.97679 7629371.0
5131 170.97658 545468.0
5132 172.99223 112377.0
5133 174.97166 740773.0
5134 184.99236 690533.0
5135 188.98734 151249.0
5136
5137 SCANNUMBER: 3476
5138 IONMODE: positive
5139 SPECTRUMTYPE: Centroid
5140 FORMULA: C18H24N3OCl
5141 INCHIKEY: QTYCMDBMOLSEAM-UHFFFAOYSA-N
5142 SMILES: CC(C1CCC(C1(O)Cn1ncnc1)Cc1ccc(cc1)Cl)C
5143 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5144 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5145 IONIZATION: ESI+
5146 LICENSE: CC BY-NC
5147 COMPOUND_NAME: Ipconazole
5148 RETENTION_TIME: 7.112235
5149 PRECURSOR_MZ: 334.1694
5150 ADDUCT: [M+H]+
5151 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5152 NUM PEAKS: 18
5153 89.03882 79221.0
5154 95.08585 152078.0
5155 109.10148 351087.0
5156 115.05463 110112.0
5157 116.06245 125067.0
5158 125.01532 7756546.0
5159 128.06239 168573.0
5160 130.078 83461.0
5161 139.03134 219182.0
5162 142.07797 176298.0
5163 149.01559 120448.0
5164 151.03107 544953.0
5165 155.06064 99629.0
5166 156.09335 164234.0
5167 163.0309 672001.0
5168 165.04663 173374.0
5169 177.04655 269267.0
5170 191.06258 291856.0
5171
5172 SCANNUMBER: 3161
5173 IONMODE: positive
5174 SPECTRUMTYPE: Centroid
5175 FORMULA: C17H22N3OCl
5176 INCHIKEY: XWPZUHJBOLQNMN-UHFFFAOYSA-N
5177 SMILES: OC1(Cn2ncnc2)C(CCC1(C)C)Cc1ccc(cc1)Cl
5178 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5179 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5180 IONIZATION: ESI+
5181 LICENSE: CC BY-NC
5182 COMPOUND_NAME: Metconazole
5183 RETENTION_TIME: 7.017605
5184 PRECURSOR_MZ: 320.1538
5185 ADDUCT: [M+H]+
5186 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5187 NUM PEAKS: 13
5188 95.08585 468079.0
5189 107.08563 155599.0
5190 125.01532 7873925.0
5191 128.06239 109318.0
5192 139.0309 414801.0
5193 141.07028 83342.0
5194 142.07797 413140.0
5195 151.03107 437268.0
5196 156.09335 90865.0
5197 163.0309 398692.0
5198 165.04663 82686.0
5199 177.04655 645875.0
5200 191.06258 194319.0
5201
5202 SCANNUMBER: 1883
5203 IONMODE: positive
5204 SPECTRUMTYPE: Centroid
5205 FORMULA: C17H12N2OClF
5206 INCHIKEY: SAPGTCDSBGMXCD-KRWDZBQOSA-N
5207 SMILES: Fc1ccc(cc1)C(c1ccccc1Cl)(c1cncnc1)O
5208 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5209 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5210 IONIZATION: ESI+
5211 LICENSE: CC BY-NC
5212 COMPOUND_NAME: Nuarimol
5213 RETENTION_TIME: 6.452959
5214 PRECURSOR_MZ: 315.0705
5215 ADDUCT: [M+H]+
5216 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5217 NUM PEAKS: 59
5218 113.03991 15277.0
5219 123.02419 689099.0
5220 123.03554 68936.0
5221 128.04956 14564.0
5222 129.01041 14843.0
5223 133.0451 22041.0
5224 138.99483 1332636.0
5225 139.00581 94456.0
5226 140.02657 19300.0
5227 146.06032 14189.0
5228 148.05606 39683.0
5229 149.01559 14981.0
5230 155.06064 19858.0
5231 156.06824 55221.0
5232 157.07619 36997.0
5233 164.0265 18608.0
5234 175.06673 21221.0
5235 176.05058 19072.0
5236 177.06996 49682.0
5237 183.0555 30209.0
5238 183.06081 88118.0
5239 184.06332 19768.0
5240 184.06868 59202.0
5241 196.06854 97299.0
5242 197.07671 61139.0
5243 203.0621 35166.0
5244 204.06998 19803.0
5245 204.08092 49291.0
5246 205.06487 29754.0
5247 207.06059 882384.0
5248 208.0686 634275.0
5249 209.07669 25592.0
5250 217.0218 165488.0
5251 219.03754 41019.0
5252 222.07198 384808.0
5253 223.03162 30017.0
5254 223.0799 43854.0
5255 224.08748 416242.0
5256 225.07111 247098.0
5257 225.09467 22048.0
5258 231.03761 14704.0
5259 232.07594 99246.0
5260 234.07179 197210.0
5261 235.032 192527.0
5262 235.05521 28642.0
5263 235.07939 264307.0
5264 236.06332 486776.0
5265 242.08463 14147.0
5266 243.03766 1030291.0
5267 250.06654 105369.0
5268 251.07462 143926.0
5269 251.0981 73184.0
5270 252.08234 1413294.0
5271 260.06421 35847.0
5272 261.08243 111553.0
5273 262.0907 121243.0
5274 263.09796 32958.0
5275 269.04013 16405.0
5276 270.04846 16960.0
5277
5278 SCANNUMBER: 1764
5279 IONMODE: positive
5280 SPECTRUMTYPE: Centroid
5281 FORMULA: C15H20N3OCl
5282 INCHIKEY: RMOGWMIKYWRTKW-UONOGXRCSA-N
5283 SMILES: OC(C(C)(C)C)C(n1ncnc1)Cc1ccc(cc1)Cl
5284 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5285 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5286 IONIZATION: ESI+
5287 LICENSE: CC BY-NC
5288 COMPOUND_NAME: Paclobutrazol
5289 RETENTION_TIME: 6.358851
5290 PRECURSOR_MZ: 294.1362
5291 ADDUCT: [M+H]+
5292 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5293 NUM PEAKS: 22
5294 87.0807 394679.0
5295 89.03882 144548.0
5296 91.05441 100589.0
5297 95.04928 72012.0
5298 102.04659 60868.0
5299 103.05439 512214.0
5300 113.0154 191248.0
5301 115.0543 61507.0
5302 116.06211 61856.0
5303 125.01532 6037114.0
5304 126.01882 85997.0
5305 127.01254 4019573.0
5306 129.07021 226797.0
5307 130.078 602958.0
5308 137.01562 331896.0
5309 139.0309 780894.0
5310 140.99162 137268.0
5311 141.00285 65567.0
5312 141.01048 108664.0
5313 151.03107 202825.0
5314 165.04663 986782.0
5315 173.50876 86407.0
5316
5317 SCANNUMBER: 2459
5318 IONMODE: positive
5319 SPECTRUMTYPE: Centroid
5320 FORMULA: C13H15N3Cl2
5321 INCHIKEY: WKBPZYKAUNRMKP-JTQLQIEISA-N
5322 SMILES: CCCC(c1ccc(cc1Cl)Cl)Cn1cncn1
5323 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5324 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5325 IONIZATION: ESI+
5326 LICENSE: CC BY-NC
5327 COMPOUND_NAME: Penconazole
5328 RETENTION_TIME: 6.747501
5329 PRECURSOR_MZ: 284.0724
5330 ADDUCT: [M+H]+
5331 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5332 NUM PEAKS: 5
5333 102.04659 746383.0
5334 122.99965 1405085.0
5335 137.01562 2859486.0
5336 158.97626 62049868.0
5337 172.99223 3885430.0
5338
5339 SCANNUMBER: 3131
5340 IONMODE: positive
5341 SPECTRUMTYPE: Centroid
5342 FORMULA: C15H17N3O2Cl2
5343 INCHIKEY: STJLVHWMYQXCPB-UHFFFAOYSA-N
5344 SMILES: CCCC1COC(O1)(Cn1cncn1)c1ccc(cc1Cl)Cl
5345 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5346 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5347 IONIZATION: ESI+
5348 LICENSE: CC BY-NC
5349 COMPOUND_NAME: Propiconazole
5350 RETENTION_TIME: 6.999194
5351 PRECURSOR_MZ: 342.0777
5352 ADDUCT: [M+H]+
5353 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5354 NUM PEAKS: 5
5355 122.99965 303053.0
5356 158.97626 24240670.0
5357 172.9556 1323126.0
5358 186.97108 391981.0
5359 190.96622 431621.0
5360
5361 SCANNUMBER: 2993
5362 IONMODE: positive
5363 SPECTRUMTYPE: Centroid
5364 FORMULA: C16H22N3OCl
5365 INCHIKEY: PXMNMQRDXWABCY-INIZCTEOSA-N
5366 SMILES: Clc1ccc(cc1)CCC(C(C)(C)C)(Cn1cncn1)O
5367 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5368 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5369 IONIZATION: ESI+
5370 LICENSE: CC BY-NC
5371 COMPOUND_NAME: Tebuconazole
5372 RETENTION_TIME: 6.933391
5373 PRECURSOR_MZ: 308.1532
5374 ADDUCT: [M+H]+
5375 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5376 NUM PEAKS: 15
5377 89.03882 78455.0
5378 103.05439 150981.0
5379 115.0543 806550.0
5380 116.06211 1104744.0
5381 125.01532 7312966.0
5382 129.07021 192428.0
5383 130.078 394675.0
5384 133.06488 89665.0
5385 137.01562 81241.0
5386 139.0309 552019.0
5387 143.06068 143813.0
5388 144.09352 109186.0
5389 151.03107 2225088.0
5390 165.04663 474739.0
5391 179.0621 93619.0
5392
5393 SCANNUMBER: 1845
5394 IONMODE: positive
5395 SPECTRUMTYPE: Centroid
5396 FORMULA: C13H11N3OCl2F4
5397 INCHIKEY: LQDARGUHUSPFNL-QMMMGPOBSA-N
5398 SMILES: Clc1ccc(c(c1)Cl)C(Cn1cncn1)COC(C(F)F)(F)F
5399 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5400 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5401 IONIZATION: ESI+
5402 LICENSE: CC BY-NC
5403 COMPOUND_NAME: Tetraconazole
5404 RETENTION_TIME: 6.434036
5405 PRECURSOR_MZ: 372.0302
5406 ADDUCT: [M+H]+
5407 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5408 NUM PEAKS: 6
5409 115.05463 210733.0
5410 149.01559 493803.0
5411 150.02344 1143618.0
5412 158.97679 15780315.0
5413 176.96693 301907.0
5414 184.99236 249943.0
5415
5416 SCANNUMBER: 2640
5417 IONMODE: positive
5418 SPECTRUMTYPE: Centroid
5419 FORMULA: C15H15N3OClF3
5420 INCHIKEY: HSMVPDGQOIQYSR-UHFFFAOYSA-N
5421 SMILES: CCCOCC(=Nc1ccc(cc1C(F)(F)F)Cl)n1cncc1
5422 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5423 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5424 IONIZATION: ESI+
5425 LICENSE: CC BY-NC
5426 COMPOUND_NAME: Triflumizole
5427 RETENTION_TIME: 6.821252
5428 PRECURSOR_MZ: 346.094
5429 ADDUCT: [M+H]+
5430 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5431 NUM PEAKS: 2
5432 278.05542 29552484.0
5433 346.09351 955540.0
5434
5435 SCANNUMBER: 2549
5436 IONMODE: positive
5437 SPECTRUMTYPE: Centroid
5438 FORMULA: C17H20N3OCl
5439 INCHIKEY: PPDBOQMNKNNODG-QGZVFWFLSA-N
5440 SMILES: OC1(Cn2ncnc2)C(=Cc2ccc(cc2)Cl)CCC1(C)C
5441 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5442 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5443 IONIZATION: ESI+
5444 LICENSE: CC BY-NC
5445 COMPOUND_NAME: Triticonazole
5446 RETENTION_TIME: 6.793731
5447 PRECURSOR_MZ: 318.1369
5448 ADDUCT: [M+H]+
5449 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5450 NUM PEAKS: 59
5451 89.03882 57349.0
5452 91.05464 43853.0
5453 95.04953 68354.0
5454 95.08585 78735.0
5455 105.04505 52373.0
5456 105.07019 44975.0
5457 109.06509 75668.0
5458 109.10148 51915.0
5459 113.01572 53023.0
5460 115.05463 68376.0
5461 123.0806 45319.0
5462 124.08866 67815.0
5463 125.0157 4347652.0
5464 127.01254 310325.0
5465 128.06239 303332.0
5466 130.078 46406.0
5467 138.99483 44710.0
5468 139.03134 105057.0
5469 141.0033 76537.0
5470 141.01048 71845.0
5471 141.07028 162099.0
5472 142.07797 64263.0
5473 145.0649 84426.0
5474 149.01559 164192.0
5475 150.97079 108504.0
5476 151.01263 78052.0
5477 151.03107 81877.0
5478 152.0202 168874.0
5479 152.06247 59642.0
5480 153.06992 138585.0
5481 154.07816 168480.0
5482 155.00728 52088.0
5483 155.06064 174636.0
5484 155.07307 63253.0
5485 155.08603 105852.0
5486 156.09389 497246.0
5487 160.97346 52002.0
5488 161.97681 59631.0
5489 162.0233 93274.0
5490 162.97058 1449389.0
5491 163.0309 743940.0
5492 165.04663 51233.0
5493 165.06996 567265.0
5494 166.07343 191274.0
5495 167.0768 126513.0
5496 167.08606 45824.0
5497 174.97041 93433.0
5498 175.0313 553302.0
5499 176.03931 76155.0
5500 177.04655 73758.0
5501 178.96568 128779.0
5502 181.10179 157033.0
5503 185.07611 76498.0
5504 188.98663 142622.0
5505 189.04662 686868.0
5506 189.05568 66741.0
5507 190.04179 48399.0
5508 191.06258 581232.0
5509 196.12456 74697.0
5510
5511 SCANNUMBER: 3229
5512 IONMODE: positive
5513 SPECTRUMTYPE: Centroid
5514 FORMULA: C43H69NO10
5515 INCHIKEY: KWVYSEWJJXXTEZ-GDMNSMANSA-N
5516 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
5517 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5518 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5519 IONIZATION: ESI+
5520 LICENSE: CC BY-NC
5521 COMPOUND_NAME: Spinetoram L
5522 RETENTION_TIME: 6.970665
5523 PRECURSOR_MZ: 760.5021
5524 ADDUCT: [M+H]+
5525 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5526 NUM PEAKS: 21
5527 85.06505 76410.0
5528 87.04429 159491.0
5529 95.04928 101292.0
5530 97.06514 990457.0
5531 98.09655 3217928.0
5532 99.04415 293676.0
5533 99.08067 604833.0
5534 101.06004 88798.0
5535 111.04435 94328.0
5536 115.0755 369305.0
5537 124.11241 164399.0
5538 125.05997 306356.0
5539 127.07556 185334.0
5540 142.12299 6861919.0
5541 157.08623 113064.0
5542 160.13321 150610.0
5543 169.10155 133452.0
5544 173.50752 93996.0
5545 183.11732 117521.0
5546 211.11166 121662.0
5547 213.09132 89441.0
5548
5549 SCANNUMBER: 3373
5550 IONMODE: positive
5551 SPECTRUMTYPE: Centroid
5552 FORMULA: C49H75NO13
5553 INCHIKEY: GCKZANITAMOIAR-XWVCPFKXSA-N
5554 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
5555 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5556 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5557 IONIZATION: ESI+
5558 LICENSE: CC BY-NC
5559 COMPOUND_NAME: Emamectin benzoate
5560 RETENTION_TIME: 6.999389
5561 PRECURSOR_MZ: 886.5328
5562 ADDUCT: [M+H]+
5563 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5564 NUM PEAKS: 11
5565 95.04928 292923.0
5566 98.06031 268499.0
5567 108.08107 688810.0
5568 109.10148 229513.0
5569 114.0916 233366.0
5570 119.08569 201386.0
5571 123.11689 375128.0
5572 126.09174 1876739.0
5573 140.10709 213152.0
5574 158.11794 18414448.0
5575 173.50876 230972.0
5576
5577 SCANNUMBER: 1283
5578 IONMODE: positive
5579 SPECTRUMTYPE: Centroid
5580 FORMULA: C20H33NO
5581 INCHIKEY: RYAUSSKQMZRMAI-ALOPSCKCSA-N
5582 SMILES: CC(Cc1ccc(cc1)C(C)(C)C)CN1CC(C)OC(C1)C
5583 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5584 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5585 IONIZATION: ESI+
5586 LICENSE: CC BY-NC
5587 COMPOUND_NAME: Fenpropimorph
5588 RETENTION_TIME: 4.613603
5589 PRECURSOR_MZ: 304.2642
5590 ADDUCT: [M+H]+
5591 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5592 NUM PEAKS: 14
5593 91.05441 1025363.0
5594 98.09655 5764430.0
5595 102.09142 427096.0
5596 105.0699 3838997.0
5597 107.08563 608609.0
5598 116.10709 2962134.0
5599 117.06997 1187727.0
5600 119.08569 5923314.0
5601 130.1226 4460902.0
5602 132.09351 5501752.0
5603 145.10147 350602.0
5604 147.11678 29169826.0
5605 161.13254 881881.0
5606 304.26379 2555976.0
5607
5608 SCANNUMBER: 4501
5609 IONMODE: positive
5610 SPECTRUMTYPE: Centroid
5611 FORMULA: C21H24O4Cl2
5612 INCHIKEY: DTDSAWVUFPGDMX-UHFFFAOYSA-N
5613 SMILES: CCC(C(=O)OC1=C(C(=O)OC21CCCCC2)c1cc(Cl)cc(c1)Cl)(C)C
5614 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5615 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5616 IONIZATION: ESI+
5617 LICENSE: CC BY-NC
5618 COMPOUND_NAME: Spirodiclofen
5619 RETENTION_TIME: 7.279784
5620 PRECURSOR_MZ: 411.1127
5621 ADDUCT: [M+H]+
5622 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5623 NUM PEAKS: 3
5624 313.03357 548684.0
5625 313.03952 12618725.0
5626 411.11246 2380661.0
5627
5628 SCANNUMBER: 2899
5629 IONMODE: positive
5630 SPECTRUMTYPE: Centroid
5631 FORMULA: C41H65NO10
5632 INCHIKEY: SRJQTHAZUNRMPR-SFGMUSMWSA-N
5633 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
5634 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5635 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5636 IONIZATION: ESI+
5637 LICENSE: CC BY-NC
5638 COMPOUND_NAME: Spinosad
5639 RETENTION_TIME: 6.884336
5640 PRECURSOR_MZ: 732.4695
5641 ADDUCT: [M+H]+
5642 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5643 NUM PEAKS: 24
5644 85.06505 290872.0
5645 95.08585 281431.0
5646 97.06514 4107321.0
5647 98.09655 11811636.0
5648 99.04415 1980639.0
5649 99.08067 1702591.0
5650 101.05976 1777858.0
5651 113.05991 355791.0
5652 115.0755 428942.0
5653 124.11241 549097.0
5654 125.05997 1372437.0
5655 129.09106 504378.0
5656 142.12299 24420248.0
5657 145.08598 799808.0
5658 155.08551 1085827.0
5659 157.08623 650576.0
5660 160.13321 457492.0
5661 169.10155 538427.0
5662 173.50937 310025.0
5663 183.08075 246373.0
5664 197.09599 753984.0
5665 199.07574 416158.0
5666 201.0916 354498.0
5667 225.09103 339682.0
5668
5669 SCANNUMBER: 1978
5670 IONMODE: positive
5671 SPECTRUMTYPE: Centroid
5672 FORMULA: C21H27NO5
5673 INCHIKEY: CLSVJBIHYWPGQY-UHFFFAOYSA-N
5674 SMILES: CCOC(=O)OC1=C(C(=NC21CCC(CC2)OC)O)c1cc(C)ccc1C
5675 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5676 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5677 IONIZATION: ESI+
5678 LICENSE: CC BY-NC
5679 COMPOUND_NAME: Spirotetramat
5680 RETENTION_TIME: 6.637813
5681 PRECURSOR_MZ: 374.1972
5682 ADDUCT: [M+H]+
5683 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5684 NUM PEAKS: 25
5685 117.07031 3145654.0
5686 119.08569 1788706.0
5687 131.08598 559926.0
5688 143.08594 1443391.0
5689 145.06535 755443.0
5690 145.10147 3741174.0
5691 147.08087 660014.0
5692 155.08603 1939864.0
5693 157.10155 488130.0
5694 160.11253 518572.0
5695 169.10155 615151.0
5696 173.06003 2045691.0
5697 173.09608 1047769.0
5698 182.10933 614118.0
5699 183.11732 922964.0
5700 188.10699 1101991.0
5701 192.09375 469162.0
5702 197.13313 1231311.0
5703 207.11739 667038.0
5704 216.10236 45921764.0
5705 225.12729 615992.0
5706 244.13345 5845476.0
5707 253.12317 483222.0
5708 270.14972 5260680.0
5709 302.17508 467268.0
5710
5711 SCANNUMBER: 2785
5712 IONMODE: positive
5713 SPECTRUMTYPE: Centroid
5714 FORMULA: C42H69NO10
5715 INCHIKEY: GOENIMGKWNZVDA-RWGFPKGXSA-N
5716 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
5717 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5718 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5719 IONIZATION: ESI+
5720 LICENSE: CC BY-NC
5721 COMPOUND_NAME: Spinetoram J
5722 RETENTION_TIME: 6.875065
5723 PRECURSOR_MZ: 748.4996
5724 ADDUCT: [M+H]+
5725 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5726 NUM PEAKS: 19
5727 87.04429 367892.0
5728 95.04928 288081.0
5729 97.06488 2777411.0
5730 98.09655 8992013.0
5731 99.04415 801171.0
5732 99.08067 1598443.0
5733 111.04435 203657.0
5734 115.0755 975367.0
5735 124.11241 446241.0
5736 125.05997 894301.0
5737 127.07556 507677.0
5738 142.12299 18851726.0
5739 157.08623 430463.0
5740 157.10155 1058798.0
5741 160.13321 524113.0
5742 171.11707 230127.0
5743 199.11194 246050.0
5744 203.10715 581698.0
5745 217.12222 236328.0
5746
5747 SCANNUMBER: 1646
5748 IONMODE: positive
5749 SPECTRUMTYPE: Centroid
5750 FORMULA: C25H24N4F6
5751 INCHIKEY: IQVNEKKDSLOHHK-UHFFFAOYSA-N
5752 SMILES: CC1(C)CNC(=NC1)NN=C(C=Cc1ccc(cc1)C(F)(F)F)C=Cc1ccc(cc1)C(F)(F)F
5753 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5754 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5755 IONIZATION: ESI+
5756 LICENSE: CC BY-NC
5757 COMPOUND_NAME: Hydramethylnon
5758 RETENTION_TIME: 6.67979
5759 PRECURSOR_MZ: 495.1986
5760 ADDUCT: [M+H]+
5761 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5762 NUM PEAKS: 48
5763 86.09703 592073.0
5764 97.07668 1102254.0
5765 102.04713 162761.0
5766 109.07671 152336.0
5767 111.09241 210434.0
5768 112.08799 1438576.0
5769 112.1001 1334338.0
5770 113.10799 1043525.0
5771 126.10352 2018271.0
5772 127.11132 687935.0
5773 128.1188 2868988.0
5774 151.03604 3123530.0
5775 153.11414 318101.0
5776 159.04243 1900688.0
5777 163.12367 266550.0
5778 169.04726 264978.0
5779 171.04259 9972201.0
5780 178.04718 949330.0
5781 183.04219 978938.0
5782 196.0376 218268.0
5783 198.05374 693364.0
5784 209.05803 231723.0
5785 213.06461 1076938.0
5786 214.04874 274804.0
5787 218.05339 138241.0
5788 223.04858 173264.0
5789 225.06474 1428863.0
5790 238.05968 4320120.0
5791 239.08025 155000.0
5792 247.08057 319312.0
5793 253.14586 318558.0
5794 255.08643 272181.0
5795 267.08603 1563035.0
5796 270.13541 250539.0
5797 281.12677 392614.0
5798 295.14307 440522.0
5799 298.08517 500719.0
5800 298.15424 170519.0
5801 299.09323 317366.0
5802 307.14276 192450.0
5803 323.14941 13337730.0
5804 328.07541 186287.0
5805 334.15344 701456.0
5806 348.08228 404641.0
5807 353.0658 262110.0
5808 366.07346 193709.0
5809 368.08932 5815862.0
5810 495.20059 2433116.0
5811
5812 SCANNUMBER: 742
5813 IONMODE: positive
5814 SPECTRUMTYPE: Centroid
5815 FORMULA: C11H16N2O2
5816 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
5817 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
5818 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5819 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5820 IONIZATION: ESI+
5821 LICENSE: CC BY-NC
5822 COMPOUND_NAME: Aminocarb_1
5823 RETENTION_TIME: 0.8035756
5824 PRECURSOR_MZ: 209.129
5825 ADDUCT: [M+H]+
5826 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5827 NUM PEAKS: 5
5828 120.05733 176701.0
5829 122.06016 1917070.0
5830 136.07611 928093.0
5831 137.08363 8823033.0
5832 152.10725 186336.0
5833
5834 SCANNUMBER: 1198
5835 IONMODE: positive
5836 SPECTRUMTYPE: Centroid
5837 FORMULA: C11H16N2O2
5838 INCHIKEY: IMIDOCRTMDIQIJ-UHFFFAOYSA-N
5839 SMILES: CN=C(Oc1ccc(c(c1)C)N(C)C)O
5840 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5841 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5842 IONIZATION: ESI+
5843 LICENSE: CC BY-NC
5844 COMPOUND_NAME: Aminocarb_2
5845 RETENTION_TIME: 1.13997
5846 PRECURSOR_MZ: 209.129
5847 ADDUCT: [M+H]+
5848 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5849 NUM PEAKS: 5
5850 120.05733 247123.0
5851 122.06016 2666029.0
5852 136.07611 1253139.0
5853 137.08363 12201258.0
5854 152.10725 242082.0
5855
5856 SCANNUMBER: 687
5857 IONMODE: positive
5858 SPECTRUMTYPE: Centroid
5859 FORMULA: C9H20N2O2
5860 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
5861 SMILES: CCCOC(=NCCCN(C)C)O
5862 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5863 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5864 IONIZATION: ESI+
5865 LICENSE: CC BY-NC
5866 COMPOUND_NAME: Propamocarb_1
5867 RETENTION_TIME: 0.7535679
5868 PRECURSOR_MZ: 189.1603
5869 ADDUCT: [M+H]+
5870 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5871 NUM PEAKS: 2
5872 86.0966 201548.0
5873 102.05516 5038638.0
5874
5875 SCANNUMBER: 1108
5876 IONMODE: positive
5877 SPECTRUMTYPE: Centroid
5878 FORMULA: C9H20N2O2
5879 INCHIKEY: WZZLDXDUQPOXNW-UHFFFAOYSA-N
5880 SMILES: CCCOC(=NCCCN(C)C)O
5881 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5882 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5883 IONIZATION: ESI+
5884 LICENSE: CC BY-NC
5885 COMPOUND_NAME: Propamocarb_2
5886 RETENTION_TIME: 1.081971
5887 PRECURSOR_MZ: 189.1603
5888 ADDUCT: [M+H]+
5889 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5890 NUM PEAKS: 2
5891 86.0966 107829.0
5892 102.05516 2507023.0
5893
5894 SCANNUMBER: 711
5895 IONMODE: positive
5896 SPECTRUMTYPE: Centroid
5897 FORMULA: C11H15N3O2
5898 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
5899 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
5900 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5901 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5902 IONIZATION: ESI+
5903 LICENSE: CC BY-NC
5904 COMPOUND_NAME: Formetanate_1
5905 RETENTION_TIME: 0.7730471
5906 PRECURSOR_MZ: 222.1239
5907 ADDUCT: [M+H]+
5908 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5909 NUM PEAKS: 13
5910 93.03365 1796.0
5911 107.04935 1981.0
5912 111.04435 82262.0
5913 118.04142 1927.0
5914 120.04462 150907.0
5915 121.03984 67610.0
5916 122.06016 5909.0
5917 122.75254 1678.0
5918 150.98424 1930.0
5919 165.1024 143887.0
5920 173.50876 2616.0
5921 200.05632 2056.0
5922 208.52768 2170.0
5923
5924 SCANNUMBER: 1161
5925 IONMODE: positive
5926 SPECTRUMTYPE: Centroid
5927 FORMULA: C11H15N3O2
5928 INCHIKEY: MYPKGPZHHQEODQ-UHFFFAOYSA-N
5929 SMILES: CN=C(Oc1cccc(c1)N=CN(C)C)O
5930 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5931 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5932 IONIZATION: ESI+
5933 LICENSE: CC BY-NC
5934 COMPOUND_NAME: Formetanate_2
5935 RETENTION_TIME: 1.13043
5936 PRECURSOR_MZ: 222.1239
5937 ADDUCT: [M+H]+
5938 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5939 NUM PEAKS: 15
5940 91.05441 6330.0
5941 93.03365 27201.0
5942 107.04935 4024.0
5943 111.04435 131558.0
5944 115.05429 3711.0
5945 117.06996 5571.0
5946 118.04177 4476.0
5947 120.04462 274740.0
5948 121.03984 113412.0
5949 122.06016 7843.0
5950 124.07605 4049.0
5951 135.04427 4178.0
5952 145.06488 3067.0
5953 164.95049 3848.0
5954 165.1024 263802.0
5955
5956 SCANNUMBER: 1328
5957 IONMODE: positive
5958 SPECTRUMTYPE: Centroid
5959 FORMULA: C12H18N2O2
5960 INCHIKEY: YNEVBPNZHBAYOA-UHFFFAOYSA-N
5961 SMILES: CN=C(Oc1cc(C)c(c(c1)C)N(C)C)O
5962 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5963 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5964 IONIZATION: ESI+
5965 LICENSE: CC BY-NC
5966 COMPOUND_NAME: Mexacarbate
5967 RETENTION_TIME: 1.682191
5968 PRECURSOR_MZ: 223.1443
5969 ADDUCT: [M+H]+
5970 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5971 NUM PEAKS: 5
5972 134.07283 2632951.0
5973 136.07611 26036728.0
5974 150.092 1572118.0
5975 151.09932 54847764.0
5976 166.12282 1541928.0
5977
5978 SCANNUMBER: 3999
5979 IONMODE: positive
5980 SPECTRUMTYPE: Centroid
5981 FORMULA: C19H21N2OCl
5982 INCHIKEY: OGYFATSSENRIKG-UHFFFAOYSA-N
5983 SMILES: Clc1ccc(cc1)CN(C(=Nc1ccccc1)O)C1CCCC1
5984 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
5985 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
5986 IONIZATION: ESI+
5987 LICENSE: CC BY-NC
5988 COMPOUND_NAME: Monceren
5989 RETENTION_TIME: 7.14553
5990 PRECURSOR_MZ: 329.1426
5991 ADDUCT: [M+H]+
5992 INSTRUMENT_TYPE: LC-ESI-Orbitrap
5993 NUM PEAKS: 5
5994 89.03881 550831.0
5995 94.06543 635265.0
5996 106.06545 446416.0
5997 125.01307 512150.0
5998 125.01532 37442116.0
5999
6000 SCANNUMBER: 2271
6001 IONMODE: positive
6002 SPECTRUMTYPE: Centroid
6003 FORMULA: C16H16N2O4
6004 INCHIKEY: WZJZMXBKUWKXTQ-UHFFFAOYSA-N
6005 SMILES: CCOC(=Nc1cccc(c1)OC(=Nc1ccccc1)O)O
6006 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6007 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6008 IONIZATION: ESI+
6009 LICENSE: CC BY-NC
6010 COMPOUND_NAME: Desmedipham
6011 RETENTION_TIME: 6.430396
6012 PRECURSOR_MZ: 301.1192
6013 ADDUCT: [M+H]+
6014 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6015 NUM PEAKS: 3
6016 136.03947 1773399.0
6017 154.04993 1002798.0
6018 182.08162 6480130.0
6019
6020 SCANNUMBER: 2458
6021 IONMODE: positive
6022 SPECTRUMTYPE: Centroid
6023 FORMULA: C16H16N2O4
6024 INCHIKEY: IDOWTHOLJBTAFI-UHFFFAOYSA-N
6025 SMILES: COC(=Nc1cccc(c1)OC(=Nc1cccc(c1)C)O)O
6026 AUTHORS: Biomarker Analytical Laboratories, RECETOX, Masaryk University (CZ)
6027 INSTRUMENT: LC Orbitrap Fusion Tribrid MS
6028 IONIZATION: ESI+
6029 LICENSE: CC BY-NC
6030 COMPOUND_NAME: Phenmedipham
6031 RETENTION_TIME: 6.570995
6032 PRECURSOR_MZ: 301.1185
6033 ADDUCT: [M+H]+
6034 INSTRUMENT_TYPE: LC-ESI-Orbitrap
6035 NUM PEAKS: 2
6036 136.03947 2596929.0
6037 168.06587 7038054.0
6038