Mercurial > repos > recetox > matchms_formatter

comparison test-data/split/one-per-file/9.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: 2,4,6-TRICHLOROPHENOL
2 SYNONYM: 2,4,6-TRICHLOROPHENOL
3 DB#: JP000010
4 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
5 MW: 195.924947756
6 FORMULA: C6H3Cl3O
7 PRECURSORMZ: 0
8 ACCESSION: JP000010
9 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
10 LICENSE: CC BY-NC-SA
11 INSTRUMENT: VARIAN MAT-44
12 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
13 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
14 SMILES_2: [H]OC=1C(Cl)=C([H])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: 1495210336053
22 MOLECULAR_FORMULA: C6H3Cl3O
23 TOTAL_EXACT_MASS: 195.924947756
24 NUM PEAKS: 66
25 53.0 14.63
26 55.0 2.49
27 57.0 2.2
28 60.0 12.21
29 61.0 32.06
30 62.0 42.22
31 63.0 36.9
32 64.0 4.32
33 65.0 8.43
34 66.0 23.0
35 67.0 12.65
36 68.0 2.71
37 71.0 6.78
38 72.0 13.68
39 73.0 17.64
40 74.0 8.84
41 75.0 5.57
42 80.0 9.94
43 81.0 8.84
44 82.0 4.21
45 83.0 8.62
46 84.0 6.16
47 85.0 5.83
48 87.0 3.92
49 89.0 2.2
50 90.0 2.89
51 91.0 2.09
52 95.0 4.84
53 96.0 34.11
54 97.0 70.76
55 98.0 39.72
56 99.0 38.18
57 100.0 10.63
58 101.0 2.64
59 106.0 2.45
60 107.0 9.09
61 108.0 3.77
62 109.0 7.22
63 111.0 2.23
64 125.0 3.44
65 126.0 8.91
66 127.0 2.05
67 128.0 3.52
68 131.0 18.48
69 132.0 57.96
70 133.0 22.12
71 134.0 40.71
72 135.0 10.45
73 136.0 7.81
74 160.0 31.84
75 161.0 5.2
76 162.0 50.47
77 163.0 5.2
78 164.0 22.81
79 166.0 5.57
80 167.0 4.1
81 168.0 2.56
82 169.0 3.63
83 195.0 3.59
84 196.0 99.99
85 197.0 9.68
86 198.0 91.34
87 199.0 7.07
88 200.0 28.42
89 201.0 2.09
90 202.0 3.04
91