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comparison test-data/test4.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: 6
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
42 201.904070041909 0.0134136697366833
43
44 NAME: 3-phenoxybenzoic acid (M-H)
45 msLevel: MS1
46 PRECURSORTYPE: [M-H]-
47 FORMULA: C13H10O3
48 charge: -1
49 ionization_mode: negative
50 precursor_mz: 213.05571818
51 retention_time: 517.8
52 Num Peaks: 2
53 213.055717727909 0.862272901176545
54 214.059072567909 0.121239422373049
55
56 NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H)
57 msLevel: MS1
58 PRECURSORTYPE: [M-H]-
59 FORMULA: C13H9F1O3
60 charge: -1
61 ionization_mode: negative
62 precursor_mz: 231.046296368
63 retention_time: 532.2
64 Num Peaks: 2
65 231.046295895909 0.862372073965051
66 232.049650735909 0.121253366510198
67
68 NAME: 4-nitrophenol (M-H)
69 msLevel: MS1
70 PRECURSORTYPE: [M-H]-
71 FORMULA: C6H5N1O3
72 charge: -1
73 ionization_mode: negative
74 precursor_mz: 138.01966702
75 retention_time: 165
76 Num Peaks: 2
77 138.019666577909 0.926861177685563
78 139.023021417909 0.0601480719775732
79
80 NAME: 6-Chloronicotinic acid (M-H)
81 msLevel: MS1
82 PRECURSORTYPE: [M-H]-
83 FORMULA: C6H4Cl1N1O2
84 charge: -1
85 ionization_mode: negative
86 precursor_mz: 155.985780048
87 retention_time: 172.2
88 Num Peaks: 4
89 155.985779635909 0.70398146431364
90 156.989134475909 0.0456844334468166
91 157.982829525909 0.22524433335484
92 158.986184365909 0.0146170890542613
93
94 NAME: Acetochlor mercapturate (M-H)
95 msLevel: MS1
96 PRECURSORTYPE: [M-H]-
97 FORMULA: C19H28N2O5S1
98 charge: -1
99 ionization_mode: negative
100 precursor_mz: 395.164616996
101 retention_time: 607.2
102 Num Peaks: 4
103 395.164616293909 0.757026298222216
104 396.167971133909 0.155568024288463
105 397.160412433909 0.0338705312921825
106 397.171325973909 0.0151432333356707
107
108 NAME: Alachlor mercapturate (M-H)
109 msLevel: MS1
110 PRECURSORTYPE: [M-H]-
111 FORMULA: C19H28N2O5S1
112 charge: -1
113 ionization_mode: negative
114 precursor_mz: 395.164616996
115 retention_time: 607.2
116 Num Peaks: 4
117 395.164616293909 0.757026298222216
118 396.167971133909 0.155568024288463
119 397.160412433909 0.0338705312921825
120 397.171325973909 0.0151432333356707
121
122 NAME: Bentazone (M-H)
123 msLevel: MS1
124 PRECURSORTYPE: [M-H]-
125 FORMULA: C10H12N2O3S1
126 charge: -1
127 ionization_mode: negative
128 precursor_mz: 239.049587244
129 retention_time: 747.6
130 Num Peaks: 3
131 239.049586541909 0.839597762562577
132 240.052941381909 0.0908086127506274
133 241.045382681909 0.0375649067364033
134
135 NAME: Diethylthiophosphate (M-H)
136 msLevel: MS1
137 PRECURSORTYPE: [M-H]-
138 FORMULA: C4H11O3P1S1
139 charge: -1
140 ionization_mode: negative
141 precursor_mz: 169.009375842
142 retention_time: 177
143 Num Peaks: 3
144 169.009374979909 0.902236924603131
145 170.012729819909 0.0390333977287112
146 171.005171119909 0.0403674800459344
147
148 NAME: Fenhexamid (M-H)
149 msLevel: MS1
150 PRECURSORTYPE: [M-H]-
151 FORMULA: C14H17Cl2N1O2
152 charge: -1
153 ionization_mode: negative
154 precursor_mz: 300.056358144
155 retention_time: 689.4
156 Num Peaks: 5
157 300.056357761909 0.488625306023648
158 301.059712601909 0.0739877396566688
159 302.053407651909 0.31267891811017
160 303.056762491909 0.047345903096031
161 304.050457541909 0.0500220233301908
162
163 NAME: Fenvalerate free acid (M-H)
164 msLevel: MS1
165 PRECURSORTYPE: [M-H]-
166 FORMULA: C11H13Cl1O2
167 charge: -1
168 ionization_mode: negative
169 precursor_mz: 211.053131336
170 retention_time: 585
171 Num Peaks: 4
172 211.053130913909 0.668860370672033
173 212.056485753909 0.0795763323846136
174 213.050180803909 0.21400706685705
175 214.053535643909 0.0254610651663547
176
177 NAME: Fipronil (M-H)
178 msLevel: MS1
179 PRECURSORTYPE: [M-H]-
180 FORMULA: C12H4Cl2F6N4O1S1
181 charge: -1
182 ionization_mode: negative
183 precursor_mz: 434.931430428
184 retention_time: 750
185 Num Peaks: 7
186 434.931429685909 0.470925930271005
187 435.934784525909 0.0611208828937603
188 436.927225825909 0.0210699568760056
189 436.928479575909 0.301352812823896
190 437.931834415909 0.0391122017250462
191 438.924275715909 0.0134829924676446
192 438.925529465909 0.0482100856840762
193
194 NAME: Fipronil sulfone (M-H)
195 msLevel: MS1
196 PRECURSORTYPE: [M-H]-
197 FORMULA: C12H4Cl2F6N4O2S1
198 charge: -1
199 ionization_mode: negative
200 precursor_mz: 450.926345048
201 retention_time: 771
202 Num Peaks: 7
203 450.926344305909 0.469781580260447
204 451.929699145909 0.0609723591483285
205 452.922140445909 0.0210187568807969
206 452.923394195909 0.300620525488734
207 453.926749035909 0.0390171590748543
208 454.919190335909 0.0134502287959482
209 454.920444085909 0.0480929351758639
210
211 NAME: Hydroxy-tebuconazole (M-H)
212 msLevel: MS1
213 PRECURSORTYPE: [M-H]-
214 FORMULA: C16H22Cl1N3O2
215 charge: -1
216 ionization_mode: negative
217 precursor_mz: 322.132778624
218 retention_time: 696.6
219 Num Peaks: 4
220 322.132778231909 0.626289083545843
221 323.136133071909 0.108380360965378
222 324.129828121909 0.200386053130296
223 325.133182961909 0.0346771376689646
224
225 NAME: Fluopyram (M-H)
226 msLevel: MS1
227 PRECURSORTYPE: [M-H]-
228 FORMULA: C16H11Cl1F6N2O1
229 charge: -1
230 ionization_mode: negative
231 precursor_mz: 395.039133972
232 retention_time: 725.4
233 Num Peaks: 4
234 395.039133449909 0.630905904516993
235 396.042488289909 0.10917930946458
236 397.036183339909 0.201863240832787
237 398.039538179909 0.0349327674422047
238
239 NAME: Mecoprop (M-H)
240 msLevel: MS1
241 PRECURSORTYPE: [M-H]-
242 FORMULA: C10H11Cl1O3
243 charge: -1
244 ionization_mode: negative
245 precursor_mz: 213.032395892
246 retention_time: 544.8
247 Num Peaks: 4
248 213.032395469909 0.674606823518754
249 214.035750309909 0.0729636410760201
250 215.029445359909 0.215845689045599
251 216.032800199909 0.0233452832587477
252
253 NAME: p-Toluenesulfonamide (M-H)
254 msLevel: MS1
255 PRECURSORTYPE: [M-H]-
256 FORMULA: C7H9N1O2S1
257 charge: -1
258 ionization_mode: negative
259 precursor_mz: 170.028123528
260 retention_time: 362.4
261 Num Peaks: 3
262 170.028122815909 0.872725009190018
263 171.031477655909 0.0660740960157004
264 172.023918955909 0.0390470711554645
265
266 NAME: Triclosan (M-H)
267 msLevel: MS1
268 PRECURSORTYPE: [M-H]-
269 FORMULA: C12H7Cl3O2
270 charge: -1
271 ionization_mode: negative
272 precursor_mz: 286.943886504
273 retention_time: 811.8
274 Num Peaks: 7
275 286.943886141909 0.380052056320174
276 287.947240981909 0.049326477339038
277 288.940936031909 0.364801815411867
278 289.944290871909 0.0473471677942825
279 290.937985921909 0.116721172196194
280 291.941340761909 0.0151490938137989
281 292.935035811909 0.0124486149860777
282
283 NAME: Triclosan glucuronide (M-H)
284 msLevel: MS1
285 PRECURSORTYPE: [M-H]-
286 FORMULA: C18H15Cl3O8
287 charge: -1
288 ionization_mode: negative
289 precursor_mz: 462.97597448
290 retention_time: 665.4
291 Num Peaks: 7
292 462.975974117909 0.350809905638863
293 463.979328957909 0.0682967631922016
294 464.973024007909 0.336733056204569
295 465.976378847909 0.0655562383756191
296 466.970073897909 0.107740354836309
297 467.973428737909 0.0209752272732973
298 468.967123787909 0.0114907875802188
299
300 NAME: Triclosan sulfate (M-H)
301 msLevel: MS1
302 PRECURSORTYPE: [M-H]-
303 FORMULA: C12H7Cl3O5S1
304 charge: -1
305 ionization_mode: negative
306 precursor_mz: 366.900701364
307 retention_time: 695.4
308 Num Peaks: 9
309 366.900700731909 0.35838606486982
310 367.904055571909 0.0465144756184018
311 368.896496871909 0.0160347486650883
312 368.897750621909 0.34400520904611
313 369.901105461909 0.0446480024679274
314 370.893546761909 0.0153913268601534
315 370.894800511909 0.110067136579695
316 371.898155351909 0.0142854749184604
317 372.891850401909 0.011738944872808
318
319 NAME: acetamiprid-N-desmethyl (M-H)
320 msLevel: MS1
321 PRECURSORTYPE: [M-H]-
322 FORMULA: C9H9N4Cl1
323 charge: -1
324 ionization_mode: negative
325 precursor_mz: 207.044297968
326 retention_time: 402.6
327 Num Peaks: 4
328 207.044297585909 0.677107477201592
329 208.047652425909 0.0659106944855082
330 209.041347475909 0.216645792599876
331 210.044702315909 0.0210886382567149
332