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