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view test-data/test1.msp @ 2:b3251a7dae25 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
author recetox
date Wed, 24 Apr 2024 14:51:32 +0000
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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: negative
precursor_mz: 218.962123412
Num Peaks: 5
218.962123019909 100
219.965477859909 8.65258263418579
220.959172909909 63.9915522703273
221.962527749909 5.53692193908827
222.956222799909 10.2372969049151

NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C9H15N3O1
charge: -1
ionization_mode: negative
precursor_mz: 180.1142361
Num Peaks: 3
180.114235677909 100
181.111270637909 1.09598940142117
181.117590517909 9.73415546345901

NAME: 3,5,6-Trichloro-2-pyridinol (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C5H2Cl3N1O1
charge: -1
ionization_mode: negative
precursor_mz: 195.912920724
Num Peaks: 7
195.912920371909 100
196.916275211909 5.40786414636612
197.909970261909 95.987328405491
198.913325101909 5.19086431789525
199.907020151909 30.7118907147453
200.910374991909 1.66085732663385
201.904070041909 3.27550259998867

NAME: 3-phenoxybenzoic acid (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C13H10O3
charge: -1
ionization_mode: negative
precursor_mz: 213.05571818
Num Peaks: 2
213.055717727909 100
214.059072567909 14.0604467805519

NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H)
msLevel: MS1
PRECURSORTYPE: [M-H]-
FORMULA: C13H9F1O3
charge: -1
ionization_mode: negative
precursor_mz: 231.046296368
Num Peaks: 2
231.046295895909 100
232.049650735909 14.0604467805519