view test-data/split/one-per-file/24DICHLOROPHENOL.msp @ 17:b500419a2f1d draft

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

SYNONYM: 2,4-DICHLOROPHENOL
INCHIKEY: HFZWRUODUSTPEG-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)c(Cl)cc(Cl)c1
INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335864
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
COMPOUND_NAME: 2,4-DICHLOROPHENOL
SPECTRUM_ID: JP000007
NOMINAL_MASS: 161.963920108
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
NUM PEAKS: 37
51.0        3.07
53.0        12.34
60.0        6.21
61.0        19.31
62.0        35.08
63.0        99.99
64.0        10.24
66.0        2.25
71.0        3.05
72.0        10.59
73.0        19.52
74.0        8.59
75.0        6.44
81.0        6.82
82.0        4.45
83.0        2.77
84.0        2.03
91.0        2.34
96.0        3.78
97.0        31.79
98.0        38.03
99.0        21.59
100.0       13.06
101.0       4.67
125.0       4.82
126.0       20.32
127.0       3.76
128.0       7.38
133.0       4.02
134.0       2.72
135.0       2.64
161.0       19.22
162.0       94.19
163.0       15.34
164.0       55.32
165.0       5.54
166.0       9.19