Mercurial > repos > recetox > isolib

comparison test-data/test3.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: negative
7 precursor_mz: 218.962123412
8 retention_time: 484.2
9 Num Peaks: 5
10 218.962123019909 0.522497733874767
11 219.965477859909 0.0452095481852623
12 220.959172909909 0.334354410483747
13 221.962527749909 0.028930291658151
14 222.956222799909 0.053489644338213
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: 2
25 180.114235677909 0.894221400895406
26 181.117590517909 0.0870449013506799
27
28 NAME: 3,5,6-Trichloro-2-pyridinol (M-H)
29 msLevel: MS1
30 PRECURSORTYPE: [M-H]-
31 FORMULA: C5H2Cl3N1O1
32 charge: -1
33 ionization_mode: negative
34 precursor_mz: 195.912920724
35 retention_time: 499.2
36 Num Peaks: 5
37 195.912920371909 0.409514855421874
38 196.916275211909 0.0221460070404026
39 197.909970261909 0.393082369143066
40 198.913325101909 0.0212573605065744
41 199.907020151909 0.125769754857813
42
43 NAME: 3-phenoxybenzoic acid (M-H)
44 msLevel: MS1
45 PRECURSORTYPE: [M-H]-
46 FORMULA: C13H10O3
47 charge: -1
48 ionization_mode: negative
49 precursor_mz: 213.05571818
50 retention_time: 517.8
51 Num Peaks: 2
52 213.055717727909 0.862272901176545
53 214.059072567909 0.121239422373049
54
55 NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H)
56 msLevel: MS1
57 PRECURSORTYPE: [M-H]-
58 FORMULA: C13H9F1O3
59 charge: -1
60 ionization_mode: negative
61 precursor_mz: 231.046296368
62 retention_time: 532.2
63 Num Peaks: 2
64 231.046295895909 0.862372073965051
65 232.049650735909 0.121253366510198
66
67 NAME: 4-nitrophenol (M-H)
68 msLevel: MS1
69 PRECURSORTYPE: [M-H]-
70 FORMULA: C6H5N1O3
71 charge: -1
72 ionization_mode: negative
73 precursor_mz: 138.01966702
74 retention_time: 165
75 Num Peaks: 2
76 138.019666577909 0.926861177685563
77 139.023021417909 0.0601480719775732
78
79 NAME: 6-Chloronicotinic acid (M-H)
80 msLevel: MS1
81 PRECURSORTYPE: [M-H]-
82 FORMULA: C6H4Cl1N1O2
83 charge: -1
84 ionization_mode: negative
85 precursor_mz: 155.985780048
86 retention_time: 172.2
87 Num Peaks: 3
88 155.985779635909 0.70398146431364
89 156.989134475909 0.0456844334468166
90 157.982829525909 0.22524433335484
91
92 NAME: Acetochlor mercapturate (M-H)
93 msLevel: MS1
94 PRECURSORTYPE: [M-H]-
95 FORMULA: C19H28N2O5S1
96 charge: -1
97 ionization_mode: negative
98 precursor_mz: 395.164616996
99 retention_time: 607.2
100 Num Peaks: 2
101 395.164616293909 0.757026298222216
102 396.167971133909 0.155568024288463
103
104 NAME: Alachlor mercapturate (M-H)
105 msLevel: MS1
106 PRECURSORTYPE: [M-H]-
107 FORMULA: C19H28N2O5S1
108 charge: -1
109 ionization_mode: negative
110 precursor_mz: 395.164616996
111 retention_time: 607.2
112 Num Peaks: 2
113 395.164616293909 0.757026298222216
114 396.167971133909 0.155568024288463
115
116 NAME: Bentazone (M-H)
117 msLevel: MS1
118 PRECURSORTYPE: [M-H]-
119 FORMULA: C10H12N2O3S1
120 charge: -1
121 ionization_mode: negative
122 precursor_mz: 239.049587244
123 retention_time: 747.6
124 Num Peaks: 2
125 239.049586541909 0.839597762562577
126 240.052941381909 0.0908086127506274
127
128 NAME: Diethylthiophosphate (M-H)
129 msLevel: MS1
130 PRECURSORTYPE: [M-H]-
131 FORMULA: C4H11O3P1S1
132 charge: -1
133 ionization_mode: negative
134 precursor_mz: 169.009375842
135 retention_time: 177
136 Num Peaks: 1
137 169.009374979909 0.902236924603131
138
139 NAME: Fenhexamid (M-H)
140 msLevel: MS1
141 PRECURSORTYPE: [M-H]-
142 FORMULA: C14H17Cl2N1O2
143 charge: -1
144 ionization_mode: negative
145 precursor_mz: 300.056358144
146 retention_time: 689.4
147 Num Peaks: 5
148 300.056357761909 0.488625306023648
149 301.059712601909 0.0739877396566688
150 302.053407651909 0.31267891811017
151 303.056762491909 0.047345903096031
152 304.050457541909 0.0500220233301908
153
154 NAME: Fenvalerate free acid (M-H)
155 msLevel: MS1
156 PRECURSORTYPE: [M-H]-
157 FORMULA: C11H13Cl1O2
158 charge: -1
159 ionization_mode: negative
160 precursor_mz: 211.053131336
161 retention_time: 585
162 Num Peaks: 3
163 211.053130913909 0.668860370672033
164 212.056485753909 0.0795763323846136
165 213.050180803909 0.21400706685705
166
167 NAME: Fipronil (M-H)
168 msLevel: MS1
169 PRECURSORTYPE: [M-H]-
170 FORMULA: C12H4Cl2F6N4O1S1
171 charge: -1
172 ionization_mode: negative
173 precursor_mz: 434.931430428
174 retention_time: 750
175 Num Peaks: 5
176 434.931429685909 0.470925930271005
177 435.934784525909 0.0611208828937603
178 436.928479575909 0.301352812823896
179 437.931834415909 0.0391122017250462
180 438.925529465909 0.0482100856840762
181
182 NAME: Fipronil sulfone (M-H)
183 msLevel: MS1
184 PRECURSORTYPE: [M-H]-
185 FORMULA: C12H4Cl2F6N4O2S1
186 charge: -1
187 ionization_mode: negative
188 precursor_mz: 450.926345048
189 retention_time: 771
190 Num Peaks: 5
191 450.926344305909 0.469781580260447
192 451.929699145909 0.0609723591483285
193 452.923394195909 0.300620525488734
194 453.926749035909 0.0390171590748543
195 454.920444085909 0.0480929351758639
196
197 NAME: Hydroxy-tebuconazole (M-H)
198 msLevel: MS1
199 PRECURSORTYPE: [M-H]-
200 FORMULA: C16H22Cl1N3O2
201 charge: -1
202 ionization_mode: negative
203 precursor_mz: 322.132778624
204 retention_time: 696.6
205 Num Peaks: 4
206 322.132778231909 0.626289083545843
207 323.136133071909 0.108380360965378
208 324.129828121909 0.200386053130296
209 325.133182961909 0.0346771376689646
210
211 NAME: Fluopyram (M-H)
212 msLevel: MS1
213 PRECURSORTYPE: [M-H]-
214 FORMULA: C16H11Cl1F6N2O1
215 charge: -1
216 ionization_mode: negative
217 precursor_mz: 395.039133972
218 retention_time: 725.4
219 Num Peaks: 4
220 395.039133449909 0.630905904516993
221 396.042488289909 0.10917930946458
222 397.036183339909 0.201863240832787
223 398.039538179909 0.0349327674422047
224
225 NAME: Mecoprop (M-H)
226 msLevel: MS1
227 PRECURSORTYPE: [M-H]-
228 FORMULA: C10H11Cl1O3
229 charge: -1
230 ionization_mode: negative
231 precursor_mz: 213.032395892
232 retention_time: 544.8
233 Num Peaks: 3
234 213.032395469909 0.674606823518754
235 214.035750309909 0.0729636410760201
236 215.029445359909 0.215845689045599
237
238 NAME: p-Toluenesulfonamide (M-H)
239 msLevel: MS1
240 PRECURSORTYPE: [M-H]-
241 FORMULA: C7H9N1O2S1
242 charge: -1
243 ionization_mode: negative
244 precursor_mz: 170.028123528
245 retention_time: 362.4
246 Num Peaks: 2
247 170.028122815909 0.872725009190018
248 171.031477655909 0.0660740960157004
249
250 NAME: Triclosan (M-H)
251 msLevel: MS1
252 PRECURSORTYPE: [M-H]-
253 FORMULA: C12H7Cl3O2
254 charge: -1
255 ionization_mode: negative
256 precursor_mz: 286.943886504
257 retention_time: 811.8
258 Num Peaks: 5
259 286.943886141909 0.380052056320174
260 287.947240981909 0.049326477339038
261 288.940936031909 0.364801815411867
262 289.944290871909 0.0473471677942825
263 290.937985921909 0.116721172196194
264
265 NAME: Triclosan glucuronide (M-H)
266 msLevel: MS1
267 PRECURSORTYPE: [M-H]-
268 FORMULA: C18H15Cl3O8
269 charge: -1
270 ionization_mode: negative
271 precursor_mz: 462.97597448
272 retention_time: 665.4
273 Num Peaks: 6
274 462.975974117909 0.350809905638863
275 463.979328957909 0.0682967631922016
276 464.973024007909 0.336733056204569
277 465.976378847909 0.0655562383756191
278 466.970073897909 0.107740354836309
279 467.973428737909 0.0209752272732973
280
281 NAME: Triclosan sulfate (M-H)
282 msLevel: MS1
283 PRECURSORTYPE: [M-H]-
284 FORMULA: C12H7Cl3O5S1
285 charge: -1
286 ionization_mode: negative
287 precursor_mz: 366.900701364
288 retention_time: 695.4
289 Num Peaks: 5
290 366.900700731909 0.35838606486982
291 367.904055571909 0.0465144756184018
292 368.897750621909 0.34400520904611
293 369.901105461909 0.0446480024679274
294 370.894800511909 0.110067136579695
295
296 NAME: acetamiprid-N-desmethyl (M-H)
297 msLevel: MS1
298 PRECURSORTYPE: [M-H]-
299 FORMULA: C9H9N4Cl1
300 charge: -1
301 ionization_mode: negative
302 precursor_mz: 207.044297968
303 retention_time: 402.6
304 Num Peaks: 3
305 207.044297585909 0.677107477201592
306 208.047652425909 0.0659106944855082
307 209.041347475909 0.216645792599876
308