Mercurial > repos > recetox > isolib

annotate test-data/test1.msp @ 4:2b1118bce0b1 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/isolib commit e21ab1b7f16bc0a58b33b8e46f828e150372c307
author recetox
date Fri, 01 Nov 2024 08:45:59 +0000
parents b3251a7dae25
children
Ignore whitespace changes - Everywhere: Within whitespace: At end of lines:
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