Mercurial > repos > recetox > isolib

comparison test-data/test0.msp @ 0:8a1893635ac0 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 019a1087adb6bd570eada9ce1d7d6fcd6d55bff8
author recetox
date Tue, 23 Apr 2024 06:39:20 +0000
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-1:000000000000 0:8a1893635ac0
1 NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H)
2 msLevel: MS1
3 PRECURSORTYPE: [M-H]-
4 FORMULA: C8H6Cl2O3
5 charge: -1
6 ionization_mode: negative
7 precursor_mz: 218.962123412
8 retention_time: 484.2
9 Num Peaks: 5
10 218.962123019909 100
11 219.965477859909 8.65258263418579
12 220.959172909909 63.9915522703273
13 221.962527749909 5.53692193908827
14 222.956222799909 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: negative
22 precursor_mz: 180.1142361
23 retention_time: 451.8
24 Num Peaks: 3
25 180.114235677909 100
26 181.111270637909 1.09598940142117
27 181.117590517909 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: negative
35 precursor_mz: 195.912920724
36 retention_time: 499.2
37 Num Peaks: 7
38 195.912920371909 100
39 196.916275211909 5.40786414636612
40 197.909970261909 95.987328405491
41 198.913325101909 5.19086431789525
42 199.907020151909 30.7118907147453
43 200.910374991909 1.66085732663385
44 201.904070041909 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: negative
52 precursor_mz: 213.05571818
53 retention_time: 517.8
54 Num Peaks: 2
55 213.055717727909 100
56 214.059072567909 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: negative
64 precursor_mz: 231.046296368
65 retention_time: 532.2
66 Num Peaks: 2
67 231.046295895909 100
68 232.049650735909 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: negative
76 precursor_mz: 138.01966702
77 retention_time: 165
78 Num Peaks: 2
79 138.019666577909 100
80 139.023021417909 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: negative
88 precursor_mz: 155.985780048
89 retention_time: 172.2
90 Num Peaks: 4
91 155.985779635909 100
92 156.989134475909 6.48943697563934
93 157.982829525909 31.9957761351637
94 158.986184365909 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: negative
102 precursor_mz: 395.164616996
103 retention_time: 607.2
104 Num Peaks: 5
105 395.164616293909 100
106 396.167971133909 20.5498837561912
107 397.160412433909 4.47415517422887
108 397.168862073909 1.02749681726596
109 397.171325973909 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: negative
117 precursor_mz: 395.164616996
118 retention_time: 607.2
119 Num Peaks: 5
120 395.164616293909 100
121 396.167971133909 20.5498837561912
122 397.160412433909 4.47415517422887
123 397.168862073909 1.02749681726596
124 397.171325973909 2.00035763238777
125
126 NAME: Bentazone (M-H)
127 msLevel: MS1
128 PRECURSORTYPE: [M-H]-
129 FORMULA: C10H12N2O3S1
130 charge: -1
131 ionization_mode: negative
132 precursor_mz: 239.049587244
133 retention_time: 747.6
134 Num Peaks: 3
135 239.049586541909 100
136 240.052941381909 10.8157282927322
137 241.045382681909 4.47415517422887
138
139 NAME: Diethylthiophosphate (M-H)
140 msLevel: MS1
141 PRECURSORTYPE: [M-H]-
142 FORMULA: C4H11O3P1S1
143 charge: -1
144 ionization_mode: negative
145 precursor_mz: 169.009375842
146 retention_time: 177
147 Num Peaks: 3
148 169.009374979909 100
149 170.012729819909 4.32629131709289
150 171.005171119909 4.47415517422887
151
152 NAME: Fenhexamid (M-H)
153 msLevel: MS1
154 PRECURSORTYPE: [M-H]-
155 FORMULA: C14H17Cl2N1O2
156 charge: -1
157 ionization_mode: negative
158 precursor_mz: 300.056358144
159 retention_time: 689.4
160 Num Peaks: 7
161 300.056357761909 100
162 301.059712601909 15.1420196098251
163 302.053407651909 63.9915522703273
164 302.063067441909 1.0645178043701
165 303.056762491909 9.68961339340446
166 304.050457541909 10.2372969049151
167 305.053812381909 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: negative
175 precursor_mz: 211.053131336
176 retention_time: 585
177 Num Peaks: 4
178 211.053130913909 100
179 212.056485753909 11.8973011220055
180 213.050180803909 31.9957761351637
181 214.053535643909 3.80663383312318
182
183 NAME: Fipronil (M-H)
184 msLevel: MS1
185 PRECURSORTYPE: [M-H]-
186 FORMULA: C12H4Cl2F6N4O1S1
187 charge: -1
188 ionization_mode: negative
189 precursor_mz: 434.931430428
190 retention_time: 750
191 Num Peaks: 9
192 434.931429685909 100
193 435.928464645909 1.4613192018949
194 435.934784525909 12.9788739512787
195 436.927225825909 4.47415517422887
196 436.928479575909 63.9915522703273
197 437.931834415909 8.3053829086324
198 438.924275715909 2.86308134697222
199 438.925529465909 10.2372969049151
200 439.928884305909 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: negative
208 precursor_mz: 450.926345048
209 retention_time: 771
210 Num Peaks: 9
211 450.926344305909 100
212 451.923379265909 1.4613192018949
213 451.929699145909 12.9788739512787
214 452.922140445909 4.47415517422887
215 452.923394195909 63.9915522703273
216 453.926749035909 8.3053829086324
217 454.919190335909 2.86308134697222
218 454.920444085909 10.2372969049151
219 455.923798925909 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: negative
227 precursor_mz: 322.132778624
228 retention_time: 696.6
229 Num Peaks: 6
230 322.132778231909 100
231 323.129813191909 1.09598940142117
232 323.136133071909 17.3051652683716
233 324.129828121909 31.9957761351637
234 324.139487911909 1.4037597420265
235 325.133182961909 5.53692193908827
236
237 NAME: Fluopyram (M-H)
238 msLevel: MS1
239 PRECURSORTYPE: [M-H]-
240 FORMULA: C16H11Cl1F6N2O1
241 charge: -1
242 ionization_mode: negative
243 precursor_mz: 395.039133972
244 retention_time: 725.4
245 Num Peaks: 5
246 395.039133449909 100
247 396.042488289909 17.3051652683716
248 397.036183339909 31.9957761351637
249 397.045843129909 1.4037597420265
250 398.039538179909 5.53692193908827
251
252 NAME: Mecoprop (M-H)
253 msLevel: MS1
254 PRECURSORTYPE: [M-H]-
255 FORMULA: C10H11Cl1O3
256 charge: -1
257 ionization_mode: negative
258 precursor_mz: 213.032395892
259 retention_time: 544.8
260 Num Peaks: 4
261 213.032395469909 100
262 214.035750309909 10.8157282927322
263 215.029445359909 31.9957761351637
264 216.032800199909 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: negative
272 precursor_mz: 170.028123528
273 retention_time: 362.4
274 Num Peaks: 3
275 170.028122815909 100
276 171.031477655909 7.57100980491256
277 172.023918955909 4.47415517422887
278
279 NAME: Triclosan (M-H)
280 msLevel: MS1
281 PRECURSORTYPE: [M-H]-
282 FORMULA: C12H7Cl3O2
283 charge: -1
284 ionization_mode: negative
285 precursor_mz: 286.943886504
286 retention_time: 811.8
287 Num Peaks: 7
288 286.943886141909 100
289 287.947240981909 12.9788739512787
290 288.940936031909 95.987328405491
291 289.944290871909 12.4580743629486
292 290.937985921909 30.7118907147453
293 291.941340761909 3.98605758392125
294 292.935035811909 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: negative
302 precursor_mz: 462.97597448
303 retention_time: 665.4
304 Num Peaks: 11
305 462.975974117909 100
306 463.979328957909 19.468310926918
307 464.973024007909 95.987328405491
308 464.980219897909 1.64399490762553
309 464.982683797909 1.78979367108379
310 465.976378847909 18.6871115444229
311 466.970073897909 30.7118907147453
312 466.977269787909 1.57802679095207
313 466.979733687909 1.71797512884389
314 467.973428737909 5.97908637588188
315 468.967123787909 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: negative
323 precursor_mz: 366.900701364
324 retention_time: 695.4
325 Num Peaks: 11
326 366.900700731909 100
327 367.904055571909 12.9788739512787
328 368.896496871909 4.47415517422887
329 368.897750621909 95.987328405491
330 368.904946511909 1.02749681726596
331 369.901105461909 12.4580743629486
332 370.893546761909 4.29462202045833
333 370.894800511909 30.7118907147453
334 371.898155351909 3.98605758392125
335 372.890596651909 1.37409764751729
336 372.891850401909 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: negative
344 precursor_mz: 207.044297968
345 retention_time: 402.6
346 Num Peaks: 5
347 207.044297585909 100
348 208.041332545909 1.4613192018949
349 208.047652425909 9.73415546345901
350 209.041347475909 31.9957761351637
351 210.044702315909 3.11451859073715
352