comparison test-data/split/one-per-file/24DINITROPHENOL.msp @ 0:03bc9b7f40f6 draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit f79a5b51599254817727bc9028b9797ea994cb4e
author recetox
date Tue, 27 Jun 2023 14:28:41 +0000
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:03bc9b7f40f6
1 SYNONYM: 2,4-DINITROPHENOL
2 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
3 FORMULA: C6H4N2O5
4 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
5 LICENSE: CC BY-NC-SA
6 INSTRUMENT: VARIAN MAT-44
7 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
8 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
9 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
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: 1495210335764
16 MOLECULAR_FORMULA: C6H4N2O5
17 TOTAL_EXACT_MASS: 184.01202122799998
18 COMPOUND_NAME: 2,4-DINITROPHENOL
19 SPECTRUM_ID: JP000002
20 NOMINAL_MASS: 184.01202122799998
21 PRECURSOR_MZ: 0.0
22 PARENT_MASS: 184.01202
23 NUM PEAKS: 64
24 51.0 27.22
25 52.0 19.9
26 53.0 61.8
27 54.0 6.76
28 55.0 13.95
29 56.0 3.86
30 57.0 11.52
31 60.0 6.43
32 61.0 13.38
33 62.0 36.19
34 63.0 61.37
35 64.0 26.2
36 65.0 6.74
37 66.0 5.1
38 67.0 7.43
39 68.0 10.32
40 69.0 29.16
41 70.0 5.53
42 71.0 6.11
43 73.0 4.14
44 74.0 3.92
45 75.0 3.49
46 76.0 4.33
47 77.0 6.21
48 78.0 5.1
49 79.0 35.07
50 80.0 9.85
51 81.0 16.0
52 82.0 5.37
53 83.0 6.13
54 84.0 2.96
55 85.0 3.0
56 90.0 12.01
57 91.0 53.25
58 92.0 28.32
59 93.0 18.25
60 94.0 3.51
61 95.0 6.41
62 96.0 5.43
63 97.0 5.12
64 98.0 2.43
65 105.0 3.76
66 106.0 6.35
67 107.0 38.97
68 108.0 7.11
69 109.0 3.98
70 111.0 2.63
71 120.0 2.12
72 121.0 4.45
73 122.0 4.0
74 123.0 3.14
75 126.0 2.12
76 136.0 2.77
77 137.0 3.14
78 138.0 3.55
79 149.0 4.12
80 153.0 4.02
81 154.0 39.3
82 155.0 3.16
83 168.0 3.29
84 183.0 3.26
85 184.0 99.99
86 185.0 8.17
87 186.0 1.34
88