comparison test-data/split/one-per-file/25DICHLOROPHENOL.msp @ 0:9ff95a1a2705 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:28:07 +0000
parents
children
comparison
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-1:000000000000 0:9ff95a1a2705
1 SYNONYM: 2,5-DICHLOROPHENOL
2 INCHIKEY: RANCECPPZPIPNO-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)c(Cl)ccc(Cl)1
8 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
9 SMILES_2: [H]OC1=C([H])C(Cl)=C([H])C([H])=C1Cl
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: 1495210335825
16 MOLECULAR_FORMULA: C6H4Cl2O
17 TOTAL_EXACT_MASS: 161.963920108
18 COMPOUND_NAME: 2,5-DICHLOROPHENOL
19 SPECTRUM_ID: JP000004
20 NOMINAL_MASS: 161.963920108
21 PRECURSOR_MZ: 0.0
22 PARENT_MASS: 161.96392
23 NUM PEAKS: 44
24 51.0 5.05
25 52.0 2.29
26 53.0 22.87
27 59.0 3.69
28 60.0 16.58
29 61.0 33.26
30 62.0 62.1
31 63.0 99.99
32 64.0 11.61
33 65.0 2.73
34 66.0 4.11
35 71.0 2.98
36 72.0 12.03
37 73.0 32.28
38 74.0 12.69
39 75.0 11.42
40 81.0 6.65
41 82.0 4.64
42 83.0 3.82
43 84.0 3.02
44 85.0 2.81
45 87.0 2.86
46 89.0 2.17
47 90.0 2.05
48 91.0 6.28
49 96.0 3.57
50 97.0 15.64
51 98.0 39.0
52 99.0 33.72
53 100.0 13.84
54 101.0 10.87
55 126.0 9.01
56 127.0 3.11
57 128.0 3.25
58 133.0 6.28
59 134.0 4.28
60 135.0 4.21
61 136.0 2.59
62 161.0 11.74
63 162.0 89.04
64 163.0 12.37
65 164.0 52.89
66 165.0 4.62
67 166.0 8.78
68