Mercurial > repos > recetox > matchms_filtering

comparison test-data/split/one-per-file/6.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: 2,4-DICHLOROPHENOL
2 SYNONYM: 2,4-DICHLOROPHENOL
3 DB#: JP000007
4 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
5 MW: 161.963920108
6 FORMULA: C6H4Cl2O
7 PRECURSORMZ: 0
8 ACCESSION: JP000007
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)cc(Cl)c1
13 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
14 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)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: 1495210335864
22 MOLECULAR_FORMULA: C6H4Cl2O
23 TOTAL_EXACT_MASS: 161.963920108
24 NUM PEAKS: 37
25 51.0 3.07
26 53.0 12.34
27 60.0 6.21
28 61.0 19.31
29 62.0 35.08
30 63.0 99.99
31 64.0 10.24
32 66.0 2.25
33 71.0 3.05
34 72.0 10.59
35 73.0 19.52
36 74.0 8.59
37 75.0 6.44
38 81.0 6.82
39 82.0 4.45
40 83.0 2.77
41 84.0 2.03
42 91.0 2.34
43 96.0 3.78
44 97.0 31.79
45 98.0 38.03
46 99.0 21.59
47 100.0 13.06
48 101.0 4.67
49 125.0 4.82
50 126.0 20.32
51 127.0 3.76
52 128.0 7.38
53 133.0 4.02
54 134.0 2.72
55 135.0 2.64
56 161.0 19.22
57 162.0 94.19
58 163.0 15.34
59 164.0 55.32
60 165.0 5.54
61 166.0 9.19
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