comparison test-data/split/one-per-file/24DICHLOROPHENOL.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: 2,4-DICHLOROPHENOL
2 INCHIKEY: HFZWRUODUSTPEG-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)cc(Cl)c1
8 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
9 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)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: 1495210335864
16 MOLECULAR_FORMULA: C6H4Cl2O
17 TOTAL_EXACT_MASS: 161.963920108
18 COMPOUND_NAME: 2,4-DICHLOROPHENOL
19 SPECTRUM_ID: JP000007
20 NOMINAL_MASS: 161.963920108
21 PRECURSOR_MZ: 0.0
22 PARENT_MASS: 161.96392
23 NUM PEAKS: 37
24 51.0 3.07
25 53.0 12.34
26 60.0 6.21
27 61.0 19.31
28 62.0 35.08
29 63.0 99.99
30 64.0 10.24
31 66.0 2.25
32 71.0 3.05
33 72.0 10.59
34 73.0 19.52
35 74.0 8.59
36 75.0 6.44
37 81.0 6.82
38 82.0 4.45
39 83.0 2.77
40 84.0 2.03
41 91.0 2.34
42 96.0 3.78
43 97.0 31.79
44 98.0 38.03
45 99.0 21.59
46 100.0 13.06
47 101.0 4.67
48 125.0 4.82
49 126.0 20.32
50 127.0 3.76
51 128.0 7.38
52 133.0 4.02
53 134.0 2.72
54 135.0 2.64
55 161.0 19.22
56 162.0 94.19
57 163.0 15.34
58 164.0 55.32
59 165.0 5.54
60 166.0 9.19
61