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

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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comparison
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1:7a4540275084 2:b3251a7dae25
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 Num Peaks: 5
9 218.962123019909 100
10 219.965477859909 8.65258263418579
11 220.959172909909 63.9915522703273
12 221.962527749909 5.53692193908827
13 222.956222799909 10.2372969049151
14
15 NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H)
16 msLevel: MS1
17 PRECURSORTYPE: [M-H]-
18 FORMULA: C9H15N3O1
19 charge: -1
20 ionization_mode: negative
21 precursor_mz: 180.1142361
22 Num Peaks: 3
23 180.114235677909 100
24 181.111270637909 1.09598940142117
25 181.117590517909 9.73415546345901
26
27 NAME: 3,5,6-Trichloro-2-pyridinol (M-H)
28 msLevel: MS1
29 PRECURSORTYPE: [M-H]-
30 FORMULA: C5H2Cl3N1O1
31 charge: -1
32 ionization_mode: negative
33 precursor_mz: 195.912920724
34 Num Peaks: 7
35 195.912920371909 100
36 196.916275211909 5.40786414636612
37 197.909970261909 95.987328405491
38 198.913325101909 5.19086431789525
39 199.907020151909 30.7118907147453
40 200.910374991909 1.66085732663385
41 201.904070041909 3.27550259998867
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 Num Peaks: 2
51 213.055717727909 100
52 214.059072567909 14.0604467805519
53
54 NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H)
55 msLevel: MS1
56 PRECURSORTYPE: [M-H]-
57 FORMULA: C13H9F1O3
58 charge: -1
59 ionization_mode: negative
60 precursor_mz: 231.046296368
61 Num Peaks: 2
62 231.046295895909 100
63 232.049650735909 14.0604467805519
64