comparison test-data/split/one-per-file/246TRICHLOROPHENOL.msp @ 0:84af792d3a78 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:27:04 +0000
parents
children
comparison
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-1:000000000000 0:84af792d3a78
1 SYNONYM: 2,4,6-TRICHLOROPHENOL
2 INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
3 FORMULA: C6H3Cl3O
4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
5 LICENSE: CC BY-NC-SA
6 INSTRUMENT: VARIAN MAT-44
7 SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
8 INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
9 SMILES_2: [H]OC=1C(Cl)=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: 1495210336053
16 MOLECULAR_FORMULA: C6H3Cl3O
17 TOTAL_EXACT_MASS: 195.924947756
18 COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
19 SPECTRUM_ID: JP000010
20 NOMINAL_MASS: 195.924947756
21 PRECURSOR_MZ: 0.0
22 PARENT_MASS: 195.92495
23 NUM PEAKS: 66
24 53.0 14.63
25 55.0 2.49
26 57.0 2.2
27 60.0 12.21
28 61.0 32.06
29 62.0 42.22
30 63.0 36.9
31 64.0 4.32
32 65.0 8.43
33 66.0 23.0
34 67.0 12.65
35 68.0 2.71
36 71.0 6.78
37 72.0 13.68
38 73.0 17.64
39 74.0 8.84
40 75.0 5.57
41 80.0 9.94
42 81.0 8.84
43 82.0 4.21
44 83.0 8.62
45 84.0 6.16
46 85.0 5.83
47 87.0 3.92
48 89.0 2.2
49 90.0 2.89
50 91.0 2.09
51 95.0 4.84
52 96.0 34.11
53 97.0 70.76
54 98.0 39.72
55 99.0 38.18
56 100.0 10.63
57 101.0 2.64
58 106.0 2.45
59 107.0 9.09
60 108.0 3.77
61 109.0 7.22
62 111.0 2.23
63 125.0 3.44
64 126.0 8.91
65 127.0 2.05
66 128.0 3.52
67 131.0 18.48
68 132.0 57.96
69 133.0 22.12
70 134.0 40.71
71 135.0 10.45
72 136.0 7.81
73 160.0 31.84
74 161.0 5.2
75 162.0 50.47
76 163.0 5.2
77 164.0 22.81
78 166.0 5.57
79 167.0 4.1
80 168.0 2.56
81 169.0 3.63
82 195.0 3.59
83 196.0 99.99
84 197.0 9.68
85 198.0 91.34
86 199.0 7.07
87 200.0 28.42
88 201.0 2.09
89 202.0 3.04
90