comparison test-data/split/one-per-file/34DICHLOROPHENOL.msp @ 0:e5010b19d64d draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:26:29 +0000
parents
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comparison
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-1:000000000000 0:e5010b19d64d
1 SYNONYM: 3,4-DICHLOROPHENOL
2 INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
3 FORMULA: C6H4Cl2O
4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
5 LICENSE: CC BY-NC-SA
6 INSTRUMENT: VARIAN MAT-44
7 SMILES: Oc(c1)cc(Cl)c(Cl)c1
8 INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
9 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
10 INSTRUMENT_TYPE: EI-B
11 MS_LEVEL: MS1
12 IONIZATION_ENERGY: 70 eV
13 ION_TYPE: [M]+*
14 IONIZATION_MODE: positive
15 LAST_AUTO-CURATION: 1495210335820
16 MOLECULAR_FORMULA: C6H4Cl2O
17 TOTAL_EXACT_MASS: 161.963920108
18 COMPOUND_NAME: 3,4-DICHLOROPHENOL
19 SPECTRUM_ID: JP000003
20 NOMINAL_MASS: 161.963920108
21 PRECURSOR_MZ: 0.0
22 PARENT_MASS: 161.96392
23 NUM PEAKS: 36
24 51.0 2.25
25 53.0 6.4
26 60.0 4.13
27 61.0 9.78
28 62.0 20.36
29 63.0 32.41
30 64.0 5.58
31 71.0 2.16
32 72.0 8.31
33 73.0 13.57
34 74.0 6.23
35 75.0 5.23
36 81.0 8.28
37 82.0 5.27
38 83.0 2.81
39 91.0 2.06
40 97.0 6.25
41 98.0 25.55
42 99.0 33.74
43 100.0 9.84
44 101.0 12.32
45 107.0 2.31
46 109.0 2.08
47 126.0 7.67
48 127.0 3.67
49 128.0 2.81
50 133.0 5.09
51 134.0 7.44
52 135.0 3.61
53 136.0 4.75
54 161.0 3.6
55 162.0 99.99
56 163.0 8.7
57 164.0 62.28
58 165.0 4.54
59 166.0 9.78
60