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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit 148c6b04fff1cedd890d33e98d4fd787026a8628
author recetox
date Thu, 12 Jun 2025 09:17:20 +0000
parents 964b4559eb1b
children
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NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C8H6Cl2O3
charge: 1
ionization_mode: positive
precursor_mz: 220.976675412
retention_time: 484.2
Num Peaks: 5
220.976675924091 100
221.980030764091 8.65258263418579
222.973725814091 63.9915522703273
223.977080654091 5.53692193908827
224.970775704091 10.2372969049151

NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C9H15N3O1
charge: 1
ionization_mode: positive
precursor_mz: 182.1287881
retention_time: 451.8
Num Peaks: 3
182.128788582091 100
183.125823542091 1.09598940142117
183.132143422091 9.73415546345901

NAME: 3,5,6-Trichloro-2-pyridinol (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C5H2Cl3N1O1
charge: 1
ionization_mode: positive
precursor_mz: 197.927472724
retention_time: 499.2
Num Peaks: 7
197.927473276091 100
198.930828116091 5.40786414636612
199.924523166091 95.987328405491
200.927878006091 5.19086431789525
201.921573056091 30.7118907147453
202.924927896091 1.66085732663385
203.918622946091 3.27550259998867

NAME: 3-phenoxybenzoic acid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C13H10O3
charge: 1
ionization_mode: positive
precursor_mz: 215.07027018
retention_time: 517.8
Num Peaks: 2
215.070270632091 100
216.073625472091 14.0604467805519

NAME: 4-Fluoro-3-phenoxybenzoic acid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C13H9F1O3
charge: 1
ionization_mode: positive
precursor_mz: 233.060848368
retention_time: 532.2
Num Peaks: 2
233.060848800091 100
234.064203640091 14.0604467805519

NAME: 4-nitrophenol (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C6H5N1O3
charge: 1
ionization_mode: positive
precursor_mz: 140.03421902
retention_time: 165
Num Peaks: 2
140.034219482091 100
141.037574322091 6.48943697563934

NAME: 6-Chloronicotinic acid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C6H4Cl1N1O2
charge: 1
ionization_mode: positive
precursor_mz: 158.000332048
retention_time: 172.2
Num Peaks: 4
158.000332540091 100
159.003687380091 6.48943697563934
159.997382430091 31.9957761351637
161.000737270091 2.0763457271581

NAME: Acetochlor mercapturate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C19H28N2O5S1
charge: 1
ionization_mode: positive
precursor_mz: 397.179168996
retention_time: 607.2
Num Peaks: 5
397.179169198091 100
398.182524038091 20.5498837561912
399.174965338091 4.47415517422887
399.183414978091 1.02749681726596
399.185878878091 2.00035763238777

NAME: Alachlor mercapturate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C19H28N2O5S1
charge: 1
ionization_mode: positive
precursor_mz: 397.179168996
retention_time: 607.2
Num Peaks: 5
397.179169198091 100
398.182524038091 20.5498837561912
399.174965338091 4.47415517422887
399.183414978091 1.02749681726596
399.185878878091 2.00035763238777

NAME: Bentazone (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H12N2O3S1
charge: 1
ionization_mode: positive
precursor_mz: 241.064139244
retention_time: 747.6
Num Peaks: 3
241.064139446091 100
242.067494286091 10.8157282927322
243.059935586091 4.47415517422887

NAME: Diethylthiophosphate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C4H11O3P1S1
charge: 1
ionization_mode: positive
precursor_mz: 171.023927842
retention_time: 177
Num Peaks: 3
171.023927884091 100
172.027282724091 4.32629131709289
173.019724024091 4.47415517422887

NAME: Fenhexamid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C14H17Cl2N1O2
charge: 1
ionization_mode: positive
precursor_mz: 302.070910144
retention_time: 689.4
Num Peaks: 7
302.070910666091 100
303.074265506091 15.1420196098251
304.067960556091 63.9915522703273
304.077620346091 1.0645178043701
305.071315396091 9.68961339340446
306.065010446091 10.2372969049151
307.068365286091 1.55013350485826

NAME: Fenvalerate free acid (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C11H13Cl1O2
charge: 1
ionization_mode: positive
precursor_mz: 213.067683336
retention_time: 585
Num Peaks: 4
213.067683818091 100
214.071038658091 11.8973011220055
215.064733708091 31.9957761351637
216.068088548091 3.80663383312318

NAME: Fipronil (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H4Cl2F6N4O1S1
charge: 1
ionization_mode: positive
precursor_mz: 436.945982428
retention_time: 750
Num Peaks: 9
436.945982590091 100
437.943017550091 1.4613192018949
437.949337430091 12.9788739512787
438.941778730091 4.47415517422887
438.943032480091 63.9915522703273
439.946387320091 8.3053829086324
440.938828620091 2.86308134697222
440.940082370091 10.2372969049151
441.943437210091 1.32868586130708

NAME: Fipronil sulfone (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H4Cl2F6N4O2S1
charge: 1
ionization_mode: positive
precursor_mz: 452.940897048
retention_time: 771
Num Peaks: 9
452.940897210091 100
453.937932170091 1.4613192018949
453.944252050091 12.9788739512787
454.936693350091 4.47415517422887
454.937947100091 63.9915522703273
455.941301940091 8.3053829086324
456.933743240091 2.86308134697222
456.934996990091 10.2372969049151
457.938351830091 1.32868586130708

NAME: Hydroxy-tebuconazole (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C16H22Cl1N3O2
charge: 1
ionization_mode: positive
precursor_mz: 324.147330624
retention_time: 696.6
Num Peaks: 6
324.147331136091 100
325.144366096091 1.09598940142117
325.150685976091 17.3051652683716
326.144381026091 31.9957761351637
326.154040816091 1.4037597420265
327.147735866091 5.53692193908827

NAME: Fluopyram (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C16H11Cl1F6N2O1
charge: 1
ionization_mode: positive
precursor_mz: 397.053685972
retention_time: 725.4
Num Peaks: 5
397.053686354091 100
398.057041194091 17.3051652683716
399.050736244091 31.9957761351637
399.060396034091 1.4037597420265
400.054091084091 5.53692193908827

NAME: Mecoprop (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C10H11Cl1O3
charge: 1
ionization_mode: positive
precursor_mz: 215.046947892
retention_time: 544.8
Num Peaks: 4
215.046948374091 100
216.050303214091 10.8157282927322
217.043998264091 31.9957761351637
218.047353104091 3.46057621193017

NAME: p-Toluenesulfonamide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C7H9N1O2S1
charge: 1
ionization_mode: positive
precursor_mz: 172.042675528
retention_time: 362.4
Num Peaks: 3
172.042675720091 100
173.046030560091 7.57100980491256
174.038471860091 4.47415517422887

NAME: Triclosan (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H7Cl3O2
charge: 1
ionization_mode: positive
precursor_mz: 288.958438504
retention_time: 811.8
Num Peaks: 7
288.958439046091 100
289.961793886091 12.9788739512787
290.955488936091 95.987328405491
291.958843776091 12.4580743629486
292.952538826091 30.7118907147453
293.955893666091 3.98605758392125
294.949588716091 3.27550259998867

NAME: Triclosan glucuronide (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C18H15Cl3O8
charge: 1
ionization_mode: positive
precursor_mz: 464.99052648
retention_time: 665.4
Num Peaks: 11
464.990527022091 100
465.993881862091 19.468310926918
466.987576912091 95.987328405491
466.994772802091 1.64399490762553
466.997236702091 1.78979367108379
467.990931752091 18.6871115444229
468.984626802091 30.7118907147453
468.991822692091 1.57802679095207
468.994286592091 1.71797512884389
469.987981642091 5.97908637588188
470.981676692091 3.27550259998867

NAME: Triclosan sulfate (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C12H7Cl3O5S1
charge: 1
ionization_mode: positive
precursor_mz: 368.915253364
retention_time: 695.4
Num Peaks: 11
368.915253636091 100
369.918608476091 12.9788739512787
370.911049776091 4.47415517422887
370.912303526091 95.987328405491
370.919499416091 1.02749681726596
371.915658366091 12.4580743629486
372.908099666091 4.29462202045833
372.909353416091 30.7118907147453
373.912708256091 3.98605758392125
374.905149556091 1.37409764751729
374.906403306091 3.27550259998867

NAME: acetamiprid-N-desmethyl (M+H)
msLevel: MS1
PRECURSORTYPE: [M+H]+
FORMULA: C9H9N4Cl1
charge: 1
ionization_mode: positive
precursor_mz: 209.058849968
retention_time: 402.6
Num Peaks: 5
209.058850490091 100
210.055885450091 1.4613192018949
210.062205330091 9.73415546345901
211.055900380091 31.9957761351637
212.059255220091 3.11451859073715