Mercurial > repos > recetox > matchms_formatter

comparison test-data/split/one-per-file/8.msp @ 23:34439ffa6a60 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 10:39:25 +0000
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22:f76a397afbe1 23:34439ffa6a60
1 NAME: 2,4,5-TRICHLOROPHENOL
2 SYNONYM: 2,4,5-TRICHLOROPHENOL
3 DB#: JP000009
4 INCHIKEY: LHJGJYXLEPZJPM-UHFFFAOYSA-N
5 MW: 195.924947756
6 FORMULA: C6H3Cl3O
7 PRECURSORMZ: 0
8 ACCESSION: JP000009
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)c(Cl)1
13 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-5(9)6(10)2-4(3)8/h1-2,10H
14 SMILES_2: [H]OC1=C([H])C(Cl)=C(Cl)C([H])=C1Cl
15 EXACT_MASS: 195.92495
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: 1495210336033
22 MOLECULAR_FORMULA: C6H3Cl3O
23 TOTAL_EXACT_MASS: 195.924947756
24 NUM PEAKS: 65
25 51.0 2.58
26 53.0 14.73
27 59.0 2.03
28 60.0 12.75
29 61.0 30.62
30 62.0 36.79
31 63.0 19.11
32 64.0 2.15
33 65.0 5.23
34 66.0 13.42
35 67.0 7.46
36 69.0 2.46
37 71.0 6.55
38 72.0 13.85
39 73.0 16.02
40 74.0 7.55
41 75.0 4.47
42 79.0 2.34
43 80.0 8.06
44 81.0 5.21
45 82.0 3.22
46 83.0 7.1
47 84.0 6.05
48 85.0 6.38
49 86.0 2.53
50 87.0 3.44
51 89.0 1.93
52 95.0 3.8
53 96.0 33.63
54 97.0 67.27
55 98.0 25.02
56 99.0 31.7
57 100.0 5.86
58 106.0 2.03
59 107.0 8.66
60 108.0 3.94
61 109.0 6.55
62 131.0 12.51
63 132.0 48.06
64 133.0 32.0
65 134.0 33.42
66 135.0 18.37
67 136.0 6.55
68 137.0 2.96
69 149.0 6.48
70 151.0 3.39
71 160.0 10.69
72 161.0 4.76
73 162.0 10.76
74 163.0 3.58
75 164.0 3.61
76 167.0 4.06
77 169.0 3.89
78 177.0 4.76
79 179.0 2.94
80 192.0 6.69
81 194.0 4.64
82 195.0 6.79
83 196.0 99.99
84 197.0 11.45
85 198.0 92.58
86 199.0 7.82
87 200.0 29.54
88 201.0 2.08
89 202.0 3.15
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