Mercurial > repos > recetox > msp_split

comparison test-data/24DINITROPHENOL.msp @ 0:e7825eae651e draft default tip

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"planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_split commit 0d9dfeae375a6761b52be79111e228d950e2902e"
author recetox
date Fri, 25 Mar 2022 15:37:27 +0000
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-1:000000000000 0:e7825eae651e
1 SYNONYM: 2,4-DINITROPHENOL
2 DB#: JP000002
3 INCHIKEY: UFBJCMHMOXMLKC-UHFFFAOYSA-N
4 MW: 184.01202122799998
5 FORMULA: C6H4N2O5
6 ACCESSION: JP000002
7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
8 LICENSE: CC BY-NC-SA
9 INSTRUMENT: VARIAN MAT-44
10 SMILES: [O-1][N+1](=O)c(c1)cc([N+1]([O-1])=O)c(O)c1
11 INCHI: InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H
12 SMILES_2: [H]OC1=C([H])C([H])=C(C([H])=C1N(=O)=O)N(=O)=O
13 INSTRUMENT_TYPE: EI-B
14 MS_LEVEL: MS1
15 IONIZATION_ENERGY: 70 eV
16 ION_TYPE: [M]+*
17 IONIZATION_MODE: positive
18 LAST_AUTO-CURATION: 1495210335764
19 MOLECULAR_FORMULA: C6H4N2O5
20 TOTAL_EXACT_MASS: 184.01202122799998
21 COMPOUND_NAME: 2,4-DINITROPHENOL
22 PRECURSOR_MZ: 0
23 PARENT_MASS: 184.01202
24 NUM PEAKS: 64
25 51.0 27.22
26 52.0 19.9
27 53.0 61.8
28 54.0 6.76
29 55.0 13.95
30 56.0 3.86
31 57.0 11.52
32 60.0 6.43
33 61.0 13.38
34 62.0 36.19
35 63.0 61.37
36 64.0 26.2
37 65.0 6.74
38 66.0 5.1
39 67.0 7.43
40 68.0 10.32
41 69.0 29.16
42 70.0 5.53
43 71.0 6.11
44 73.0 4.14
45 74.0 3.92
46 75.0 3.49
47 76.0 4.33
48 77.0 6.21
49 78.0 5.1
50 79.0 35.07
51 80.0 9.85
52 81.0 16.0
53 82.0 5.37
54 83.0 6.13
55 84.0 2.96
56 85.0 3.0
57 90.0 12.01
58 91.0 53.25
59 92.0 28.32
60 93.0 18.25
61 94.0 3.51
62 95.0 6.41
63 96.0 5.43
64 97.0 5.12
65 98.0 2.43
66 105.0 3.76
67 106.0 6.35
68 107.0 38.97
69 108.0 7.11
70 109.0 3.98
71 111.0 2.63
72 120.0 2.12
73 121.0 4.45
74 122.0 4.0
75 123.0 3.14
76 126.0 2.12
77 136.0 2.77
78 137.0 3.14
79 138.0 3.55
80 149.0 4.12
81 153.0 4.02
82 154.0 39.3
83 155.0 3.16
84 168.0 3.29
85 183.0 3.26
86 184.0 99.99
87 185.0 8.17
88 186.0 1.34
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