view test-data/split/one-per-file/35DICHLOROPHENOL.msp @ 17:b500419a2f1d draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit ad718c989f31829edc89e039e56644a95dab6791

SYNONYM: 3,5-DICHLOROPHENOL
INCHIKEY: VPOMSPZBQMDLTM-UHFFFAOYSA-N
FORMULA: C6H4Cl2O
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Oc(c1)cc(Cl)cc(Cl)1
INCHI: InChI=1S/C6H4Cl2O/c7-4-1-5(8)3-6(9)2-4/h1-3,9H
SMILES_2: [H]OC=1C([H])=C(Cl)C([H])=C(Cl)C1[H]
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210336053
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
COMPOUND_NAME: 3,5-DICHLOROPHENOL
SPECTRUM_ID: JP000008
NOMINAL_MASS: 161.963920108
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
NUM PEAKS: 32
51.0        1.24
53.0        4.19
60.0        3.61
61.0        8.59
62.0        16.38
63.0        31.53
64.0        4.94
72.0        4.88
73.0        10.01
74.0        4.53
75.0        3.92
81.0        6.85
82.0        4.37
83.0        2.46
97.0        7.3
98.0        27.86
99.0        28.43
100.0       10.31
101.0       9.88
126.0       8.1
127.0       4.51
128.0       3.3
133.0       4.08
134.0       6.58
135.0       2.96
136.0       4.15
161.0       3.31
162.0       99.99
163.0       8.57
164.0       60.06
165.0       4.43
166.0       9.68