Mercurial > repos > recetox > matchms_filtering

comparison test-data/split/one-per-file/3.msp @ 15:6161895506ff draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit da193865f41a3a840ecc4ba0afab1d358554998a
author recetox
date Mon, 05 Feb 2024 10:36:26 +0000
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14:da15e8ea3b28 15:6161895506ff
1 NAME: 2,5-DICHLOROPHENOL
2 SYNONYM: 2,5-DICHLOROPHENOL
3 DB#: JP000004
4 INCHIKEY: RANCECPPZPIPNO-UHFFFAOYSA-N
5 MW: 161.963920108
6 FORMULA: C6H4Cl2O
7 PRECURSORMZ: 0
8 ACCESSION: JP000004
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)c(Cl)ccc(Cl)1
13 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
14 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
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: 1495210335825
22 MOLECULAR_FORMULA: C6H4Cl2O
23 TOTAL_EXACT_MASS: 161.963920108
24 NUM PEAKS: 44
25 51.0 5.05
26 52.0 2.29
27 53.0 22.87
28 59.0 3.69
29 60.0 16.58
30 61.0 33.26
31 62.0 62.1
32 63.0 99.99
33 64.0 11.61
34 65.0 2.73
35 66.0 4.11
36 71.0 2.98
37 72.0 12.03
38 73.0 32.28
39 74.0 12.69
40 75.0 11.42
41 81.0 6.65
42 82.0 4.64
43 83.0 3.82
44 84.0 3.02
45 85.0 2.81
46 87.0 2.86
47 89.0 2.17
48 90.0 2.05
49 91.0 6.28
50 96.0 3.57
51 97.0 15.64
52 98.0 39.0
53 99.0 33.72
54 100.0 13.84
55 101.0 10.87
56 126.0 9.01
57 127.0 3.11
58 128.0 3.25
59 133.0 6.28
60 134.0 4.28
61 135.0 4.21
62 136.0 2.59
63 161.0 11.74
64 162.0 89.04
65 163.0 12.37
66 164.0 52.89
67 165.0 4.62
68 166.0 8.78
69