Mercurial > repos > recetox > isolib
annotate 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 (7 months ago) |
parents | |
children |
rev | line source |
---|---|
2
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
1 NAME: 2,4-Dichlorophenoxyacetic acid ou 2,4-D (M-H) |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
2 msLevel: MS1 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
3 PRECURSORTYPE: [M-H]- |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
4 FORMULA: C8H6Cl2O3 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
5 charge: -1 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
6 ionization_mode: negative |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
7 precursor_mz: 218.962123412 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
8 Num Peaks: 5 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
9 218.962123019909 100 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
10 219.965477859909 8.65258263418579 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
11 220.959172909909 63.9915522703273 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
12 221.962527749909 5.53692193908827 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
13 222.956222799909 10.2372969049151 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
14 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
15 NAME: 2-diethylamino-6-methyl pyrimidin-4-ol/one (M-H) |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
16 msLevel: MS1 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
17 PRECURSORTYPE: [M-H]- |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
18 FORMULA: C9H15N3O1 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
19 charge: -1 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
20 ionization_mode: negative |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
21 precursor_mz: 180.1142361 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
22 Num Peaks: 3 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
23 180.114235677909 100 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
24 181.111270637909 1.09598940142117 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
25 181.117590517909 9.73415546345901 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
26 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
27 NAME: 3,5,6-Trichloro-2-pyridinol (M-H) |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
28 msLevel: MS1 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
29 PRECURSORTYPE: [M-H]- |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
30 FORMULA: C5H2Cl3N1O1 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
31 charge: -1 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
32 ionization_mode: negative |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
33 precursor_mz: 195.912920724 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
34 Num Peaks: 7 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
35 195.912920371909 100 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
36 196.916275211909 5.40786414636612 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
37 197.909970261909 95.987328405491 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
38 198.913325101909 5.19086431789525 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
39 199.907020151909 30.7118907147453 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
40 200.910374991909 1.66085732663385 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
41 201.904070041909 3.27550259998867 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
42 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
43 NAME: 3-phenoxybenzoic acid (M-H) |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
44 msLevel: MS1 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
45 PRECURSORTYPE: [M-H]- |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
46 FORMULA: C13H10O3 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
47 charge: -1 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
48 ionization_mode: negative |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
49 precursor_mz: 213.05571818 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
50 Num Peaks: 2 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
51 213.055717727909 100 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
52 214.059072567909 14.0604467805519 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
53 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
54 NAME: 4-Fluoro-3-phenoxybenzoic acid (M-H) |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
55 msLevel: MS1 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
56 PRECURSORTYPE: [M-H]- |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
57 FORMULA: C13H9F1O3 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
58 charge: -1 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
59 ionization_mode: negative |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
60 precursor_mz: 231.046296368 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
61 Num Peaks: 2 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
62 231.046295895909 100 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
63 232.049650735909 14.0604467805519 |
b3251a7dae25
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit b9574494a6f9d2239dc81899e6d4074b33b078b7
recetox
parents:
diff
changeset
|
64 |