comparison test-data/split/one-per-file/7.msp @ 0:80df426e7e47 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 113433b8b9790405c2c5d054aee4a29a21b77dc7
author recetox
date Thu, 30 May 2024 18:07:29 +0000
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:80df426e7e47
1 NAME: 3,5-DICHLOROPHENOL
2 SYNONYM: 3,5-DICHLOROPHENOL
3 DB#: JP000008
4 INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
5 MW: 161.963920108
6 FORMULA: C6H4Cl2O
7 PRECURSORMZ: 0
8 ACCESSION: JP000008
9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
10 LICENSE: CC BY-NC-SA
11 INSTRUMENT: VARIAN MAT-44
12 SMILES: Oc(c1)cc(Cl)cc(Cl)1
13 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
14 SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
15 EXACT_MASS: 161.96392
16 INSTRUMENT_TYPE: EI-B
17 MS_LEVEL: MS1
18 IONIZATION_ENERGY: 70 eV
19 ION_TYPE: [M]+*
20 IONIZATION_MODE: positive
21 LAST_AUTO-CURATION: 1495210336053
22 MOLECULAR_FORMULA: C6H4Cl2O
23 TOTAL_EXACT_MASS: 161.963920108
24 NUM PEAKS: 32
25 51.0 1.24
26 53.0 4.19
27 60.0 3.61
28 61.0 8.59
29 62.0 16.38
30 63.0 31.53
31 64.0 4.94
32 72.0 4.88
33 73.0 10.01
34 74.0 4.53
35 75.0 3.92
36 81.0 6.85
37 82.0 4.37
38 83.0 2.46
39 97.0 7.3
40 98.0 27.86
41 99.0 28.43
42 100.0 10.31
43 101.0 9.88
44 126.0 8.1
45 127.0 4.51
46 128.0 3.3
47 133.0 4.08
48 134.0 6.58
49 135.0 2.96
50 136.0 4.15
51 161.0 3.31
52 162.0 99.99
53 163.0 8.57
54 164.0 60.06
55 165.0 4.43
56 166.0 9.68
57