Mercurial > repos > recetox > msp_merge

comparison test-data/24-DICHLOROPHENOL.msp @ 0:c2862090e321 draft

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planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/msp_merge commit 51ff658aecc8738ef57af512229cd155763082d1
author recetox
date Thu, 19 May 2022 12:04:25 +0000
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-1:000000000000 0:c2862090e321
1 SYNONYM: 2,4-DICHLOROPHENOL
2 DB#: JP000007
3 INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
4 MW: 161.963920108
5 FORMULA: C6H4Cl2O
6 ACCESSION: JP000007
7 AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
8 LICENSE: CC BY-NC-SA
9 INSTRUMENT: VARIAN MAT-44
10 SMILES: Oc(c1)c(Cl)cc(Cl)c1
11 INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
12 SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
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: 1495210335864
19 MOLECULAR_FORMULA: C6H4Cl2O
20 TOTAL_EXACT_MASS: 161.963920108
21 COMPOUND_NAME: 2,4-DICHLOROPHENOL
22 PRECURSOR_MZ: 0
23 PARENT_MASS: 161.96392
24 NUM PEAKS: 37
25 51.0 3.07
26 53.0 12.34
27 60.0 6.21
28 61.0 19.31
29 62.0 35.08
30 63.0 99.99
31 64.0 10.24
32 66.0 2.25
33 71.0 3.05
34 72.0 10.59
35 73.0 19.52
36 74.0 8.59
37 75.0 6.44
38 81.0 6.82
39 82.0 4.45
40 83.0 2.77
41 84.0 2.03
42 91.0 2.34
43 96.0 3.78
44 97.0 31.79
45 98.0 38.03
46 99.0 21.59
47 100.0 13.06
48 101.0 4.67
49 125.0 4.82
50 126.0 20.32
51 127.0 3.76
52 128.0 7.38
53 133.0 4.02
54 134.0 2.72
55 135.0 2.64
56 161.0 19.22
57 162.0 94.19
58 163.0 15.34
59 164.0 55.32
60 165.0 5.54
61 166.0 9.19
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