view test-data/split/one-per-file/34DICHLOROPHENOL.msp @ 0:f0ad1b8685fd draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 8989605190816b606fd0bf5be101c6d385a4ce52

SYNONYM: 3,4-DICHLOROPHENOL
DB#: JP000003
INCHIKEY: WDNBURPWRNALGP-UHFFFAOYSA-N
MW: 161.963920108
FORMULA: C6H4Cl2O
ACCESSION: JP000003
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Oc(c1)cc(Cl)c(Cl)c1
INCHI: InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C(Cl)=C1[H]
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335820
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
COMPOUND_NAME: 3,4-DICHLOROPHENOL
PRECURSOR_MZ: 0
PARENT_MASS: 161.96392
NUM PEAKS: 36
51.0        2.25
53.0        6.4
60.0        4.13
61.0        9.78
62.0        20.36
63.0        32.41
64.0        5.58
71.0        2.16
72.0        8.31
73.0        13.57
74.0        6.23
75.0        5.23
81.0        8.28
82.0        5.27
83.0        2.81
91.0        2.06
97.0        6.25
98.0        25.55
99.0        33.74
100.0       9.84
101.0       12.32
107.0       2.31
109.0       2.08
126.0       7.67
127.0       3.67
128.0       2.81
133.0       5.09
134.0       7.44
135.0       3.61
136.0       4.75
161.0       3.6
162.0       99.99
163.0       8.7
164.0       62.28
165.0       4.54
166.0       9.78