view test-data/split/one-per-file/26DICHLOROPHENOL.msp @ 11:ae45992f969e draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit b1cc1aebf796f170d93e3dd46ffcdefdc7b8018a

SYNONYM: 2,6-DICHLOROPHENOL
INCHIKEY: HOLHYSJJBXSLMV-UHFFFAOYSA-N
FORMULA: C6H4Cl2O
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Clc(c1)c(O)c(Cl)cc1
INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(8)6(4)9/h1-3,9H
SMILES_2: [H]OC=1C(Cl)=C([H])C([H])=C([H])C1Cl
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335848
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
COMPOUND_NAME: 2,6-DICHLOROPHENOL
SPECTRUM_ID: JP000005
NOMINAL_MASS: 161.963920108
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
NUM PEAKS: 33
53.0        7.25
60.0        3.0
61.0        8.88
62.0        17.84
63.0        70.92
64.0        8.02
65.0        2.01
72.0        5.48
73.0        12.35
74.0        4.63
75.0        4.81
81.0        6.73
82.0        4.37
83.0        2.09
91.0        3.83
97.0        7.27
98.0        34.04
99.0        15.04
100.0       13.17
101.0       4.37
107.0       2.61
125.0       2.01
126.0       33.42
127.0       3.34
128.0       11.41
133.0       3.34
135.0       2.17
161.0       2.35
162.0       99.99
163.0       8.23
164.0       63.43
165.0       4.35
166.0       9.91