Mercurial > repos > recetox > isolib

comparison test-data/test7.msp @ 5:964b4559eb1b draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 0765a69d2180d0cfda663cc1b4585a8935142169
author recetox
date Thu, 15 May 2025 16:42:56 +0000
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4:2b1118bce0b1 5:964b4559eb1b
1 NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M+H)
2 msLevel: MS1
3 PRECURSORTYPE: [M+H]+
4 FORMULA: C8H6Cl2O3
5 charge: 1
6 ionization_mode: positive
7 precursor_mz: 220.976675412
8 retention_time: 484.2
9 Num Peaks: 5
10 220.976675924091 100
11 221.980030764091 8.65258263418579
12 222.973725814091 63.9915522703273
13 223.977080654091 5.53692193908827
14 224.970775704091 10.2372969049151
15
16 NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M+H)
17 msLevel: MS1
18 PRECURSORTYPE: [M+H]+
19 FORMULA: C9H15N3O1
20 charge: 1
21 ionization_mode: positive
22 precursor_mz: 182.1287881
23 retention_time: 451.8
24 Num Peaks: 3
25 182.128788582091 100
26 183.125823542091 1.09598940142117
27 183.132143422091 9.73415546345901
28
29 NAME: 3,5,6-Trichloro-2-pyridinol (M+H)
30 msLevel: MS1
31 PRECURSORTYPE: [M+H]+
32 FORMULA: C5H2Cl3N1O1
33 charge: 1
34 ionization_mode: positive
35 precursor_mz: 197.927472724
36 retention_time: 499.2
37 Num Peaks: 7
38 197.927473276091 100
39 198.930828116091 5.40786414636612
40 199.924523166091 95.987328405491
41 200.927878006091 5.19086431789525
42 201.921573056091 30.7118907147453
43 202.924927896091 1.66085732663385
44 203.918622946091 3.27550259998867
45
46 NAME: 3-phenoxybenzoic acid (M+H)
47 msLevel: MS1
48 PRECURSORTYPE: [M+H]+
49 FORMULA: C13H10O3
50 charge: 1
51 ionization_mode: positive
52 precursor_mz: 215.07027018
53 retention_time: 517.8
54 Num Peaks: 2
55 215.070270632091 100
56 216.073625472091 14.0604467805519
57
58 NAME: 4-Fluoro-3-phenoxybenzoic acid (M+H)
59 msLevel: MS1
60 PRECURSORTYPE: [M+H]+
61 FORMULA: C13H9F1O3
62 charge: 1
63 ionization_mode: positive
64 precursor_mz: 233.060848368
65 retention_time: 532.2
66 Num Peaks: 2
67 233.060848800091 100
68 234.064203640091 14.0604467805519
69
70 NAME: 4-nitrophenol (M+H)
71 msLevel: MS1
72 PRECURSORTYPE: [M+H]+
73 FORMULA: C6H5N1O3
74 charge: 1
75 ionization_mode: positive
76 precursor_mz: 140.03421902
77 retention_time: 165
78 Num Peaks: 2
79 140.034219482091 100
80 141.037574322091 6.48943697563934
81
82 NAME: 6-Chloronicotinic acid (M+H)
83 msLevel: MS1
84 PRECURSORTYPE: [M+H]+
85 FORMULA: C6H4Cl1N1O2
86 charge: 1
87 ionization_mode: positive
88 precursor_mz: 158.000332048
89 retention_time: 172.2
90 Num Peaks: 4
91 158.000332540091 100
92 159.003687380091 6.48943697563934
93 159.997382430091 31.9957761351637
94 161.000737270091 2.0763457271581
95
96 NAME: Acetochlor mercapturate (M+H)
97 msLevel: MS1
98 PRECURSORTYPE: [M+H]+
99 FORMULA: C19H28N2O5S1
100 charge: 1
101 ionization_mode: positive
102 precursor_mz: 397.179168996
103 retention_time: 607.2
104 Num Peaks: 5
105 397.179169198091 100
106 398.182524038091 20.5498837561912
107 399.174965338091 4.47415517422887
108 399.183414978091 1.02749681726596
109 399.185878878091 2.00035763238777
110
111 NAME: Alachlor mercapturate (M+H)
112 msLevel: MS1
113 PRECURSORTYPE: [M+H]+
114 FORMULA: C19H28N2O5S1
115 charge: 1
116 ionization_mode: positive
117 precursor_mz: 397.179168996
118 retention_time: 607.2
119 Num Peaks: 5
120 397.179169198091 100
121 398.182524038091 20.5498837561912
122 399.174965338091 4.47415517422887
123 399.183414978091 1.02749681726596
124 399.185878878091 2.00035763238777
125
126 NAME: Bentazone (M+H)
127 msLevel: MS1
128 PRECURSORTYPE: [M+H]+
129 FORMULA: C10H12N2O3S1
130 charge: 1
131 ionization_mode: positive
132 precursor_mz: 241.064139244
133 retention_time: 747.6
134 Num Peaks: 3
135 241.064139446091 100
136 242.067494286091 10.8157282927322
137 243.059935586091 4.47415517422887
138
139 NAME: Diethylthiophosphate (M+H)
140 msLevel: MS1
141 PRECURSORTYPE: [M+H]+
142 FORMULA: C4H11O3P1S1
143 charge: 1
144 ionization_mode: positive
145 precursor_mz: 171.023927842
146 retention_time: 177
147 Num Peaks: 3
148 171.023927884091 100
149 172.027282724091 4.32629131709289
150 173.019724024091 4.47415517422887
151
152 NAME: Fenhexamid (M+H)
153 msLevel: MS1
154 PRECURSORTYPE: [M+H]+
155 FORMULA: C14H17Cl2N1O2
156 charge: 1
157 ionization_mode: positive
158 precursor_mz: 302.070910144
159 retention_time: 689.4
160 Num Peaks: 7
161 302.070910666091 100
162 303.074265506091 15.1420196098251
163 304.067960556091 63.9915522703273
164 304.077620346091 1.0645178043701
165 305.071315396091 9.68961339340446
166 306.065010446091 10.2372969049151
167 307.068365286091 1.55013350485826
168
169 NAME: Fenvalerate free acid (M+H)
170 msLevel: MS1
171 PRECURSORTYPE: [M+H]+
172 FORMULA: C11H13Cl1O2
173 charge: 1
174 ionization_mode: positive
175 precursor_mz: 213.067683336
176 retention_time: 585
177 Num Peaks: 4
178 213.067683818091 100
179 214.071038658091 11.8973011220055
180 215.064733708091 31.9957761351637
181 216.068088548091 3.80663383312318
182
183 NAME: Fipronil (M+H)
184 msLevel: MS1
185 PRECURSORTYPE: [M+H]+
186 FORMULA: C12H4Cl2F6N4O1S1
187 charge: 1
188 ionization_mode: positive
189 precursor_mz: 436.945982428
190 retention_time: 750
191 Num Peaks: 9
192 436.945982590091 100
193 437.943017550091 1.4613192018949
194 437.949337430091 12.9788739512787
195 438.941778730091 4.47415517422887
196 438.943032480091 63.9915522703273
197 439.946387320091 8.3053829086324
198 440.938828620091 2.86308134697222
199 440.940082370091 10.2372969049151
200 441.943437210091 1.32868586130708
201
202 NAME: Fipronil sulfone (M+H)
203 msLevel: MS1
204 PRECURSORTYPE: [M+H]+
205 FORMULA: C12H4Cl2F6N4O2S1
206 charge: 1
207 ionization_mode: positive
208 precursor_mz: 452.940897048
209 retention_time: 771
210 Num Peaks: 9
211 452.940897210091 100
212 453.937932170091 1.4613192018949
213 453.944252050091 12.9788739512787
214 454.936693350091 4.47415517422887
215 454.937947100091 63.9915522703273
216 455.941301940091 8.3053829086324
217 456.933743240091 2.86308134697222
218 456.934996990091 10.2372969049151
219 457.938351830091 1.32868586130708
220
221 NAME: Hydroxy-tebuconazole (M+H)
222 msLevel: MS1
223 PRECURSORTYPE: [M+H]+
224 FORMULA: C16H22Cl1N3O2
225 charge: 1
226 ionization_mode: positive
227 precursor_mz: 324.147330624
228 retention_time: 696.6
229 Num Peaks: 6
230 324.147331136091 100
231 325.144366096091 1.09598940142117
232 325.150685976091 17.3051652683716
233 326.144381026091 31.9957761351637
234 326.154040816091 1.4037597420265
235 327.147735866091 5.53692193908827
236
237 NAME: Fluopyram (M+H)
238 msLevel: MS1
239 PRECURSORTYPE: [M+H]+
240 FORMULA: C16H11Cl1F6N2O1
241 charge: 1
242 ionization_mode: positive
243 precursor_mz: 397.053685972
244 retention_time: 725.4
245 Num Peaks: 5
246 397.053686354091 100
247 398.057041194091 17.3051652683716
248 399.050736244091 31.9957761351637
249 399.060396034091 1.4037597420265
250 400.054091084091 5.53692193908827
251
252 NAME: Mecoprop (M+H)
253 msLevel: MS1
254 PRECURSORTYPE: [M+H]+
255 FORMULA: C10H11Cl1O3
256 charge: 1
257 ionization_mode: positive
258 precursor_mz: 215.046947892
259 retention_time: 544.8
260 Num Peaks: 4
261 215.046948374091 100
262 216.050303214091 10.8157282927322
263 217.043998264091 31.9957761351637
264 218.047353104091 3.46057621193017
265
266 NAME: p-Toluenesulfonamide (M+H)
267 msLevel: MS1
268 PRECURSORTYPE: [M+H]+
269 FORMULA: C7H9N1O2S1
270 charge: 1
271 ionization_mode: positive
272 precursor_mz: 172.042675528
273 retention_time: 362.4
274 Num Peaks: 3
275 172.042675720091 100
276 173.046030560091 7.57100980491256
277 174.038471860091 4.47415517422887
278
279 NAME: Triclosan (M+H)
280 msLevel: MS1
281 PRECURSORTYPE: [M+H]+
282 FORMULA: C12H7Cl3O2
283 charge: 1
284 ionization_mode: positive
285 precursor_mz: 288.958438504
286 retention_time: 811.8
287 Num Peaks: 7
288 288.958439046091 100
289 289.961793886091 12.9788739512787
290 290.955488936091 95.987328405491
291 291.958843776091 12.4580743629486
292 292.952538826091 30.7118907147453
293 293.955893666091 3.98605758392125
294 294.949588716091 3.27550259998867
295
296 NAME: Triclosan glucuronide (M+H)
297 msLevel: MS1
298 PRECURSORTYPE: [M+H]+
299 FORMULA: C18H15Cl3O8
300 charge: 1
301 ionization_mode: positive
302 precursor_mz: 464.99052648
303 retention_time: 665.4
304 Num Peaks: 11
305 464.990527022091 100
306 465.993881862091 19.468310926918
307 466.987576912091 95.987328405491
308 466.994772802091 1.64399490762553
309 466.997236702091 1.78979367108379
310 467.990931752091 18.6871115444229
311 468.984626802091 30.7118907147453
312 468.991822692091 1.57802679095207
313 468.994286592091 1.71797512884389
314 469.987981642091 5.97908637588188
315 470.981676692091 3.27550259998867
316
317 NAME: Triclosan sulfate (M+H)
318 msLevel: MS1
319 PRECURSORTYPE: [M+H]+
320 FORMULA: C12H7Cl3O5S1
321 charge: 1
322 ionization_mode: positive
323 precursor_mz: 368.915253364
324 retention_time: 695.4
325 Num Peaks: 11
326 368.915253636091 100
327 369.918608476091 12.9788739512787
328 370.911049776091 4.47415517422887
329 370.912303526091 95.987328405491
330 370.919499416091 1.02749681726596
331 371.915658366091 12.4580743629486
332 372.908099666091 4.29462202045833
333 372.909353416091 30.7118907147453
334 373.912708256091 3.98605758392125
335 374.905149556091 1.37409764751729
336 374.906403306091 3.27550259998867
337
338 NAME: acetamiprid-N-desmethyl (M+H)
339 msLevel: MS1
340 PRECURSORTYPE: [M+H]+
341 FORMULA: C9H9N4Cl1
342 charge: 1
343 ionization_mode: positive
344 precursor_mz: 209.058849968
345 retention_time: 402.6
346 Num Peaks: 5
347 209.058850490091 100
348 210.055885450091 1.4613192018949
349 210.062205330091 9.73415546345901
350 211.055900380091 31.9957761351637
351 212.059255220091 3.11451859073715
352