view test-data/split/one-per-file/25DICHLOROPHENOL.msp @ 20:d888a64f7c2a draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 970c7dc210faacd545c740ddae0e5e78c2cecce4

SYNONYM: 2,5-DICHLOROPHENOL
INCHIKEY: RANCECPPZPIPNO-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)ccc(Cl)1
INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-5(8)6(9)3-4/h1-3,9H
SMILES_2: [H]OC1=C([H])C(Cl)=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: 1495210335825
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
COMPOUND_NAME: 2,5-DICHLOROPHENOL
SPECTRUM_ID: JP000004
NOMINAL_MASS: 161.963920108
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
NUM PEAKS: 44
51.0        5.05
52.0        2.29
53.0        22.87
59.0        3.69
60.0        16.58
61.0        33.26
62.0        62.1
63.0        99.99
64.0        11.61
65.0        2.73
66.0        4.11
71.0        2.98
72.0        12.03
73.0        32.28
74.0        12.69
75.0        11.42
81.0        6.65
82.0        4.64
83.0        3.82
84.0        3.02
85.0        2.81
87.0        2.86
89.0        2.17
90.0        2.05
91.0        6.28
96.0        3.57
97.0        15.64
98.0        39.0
99.0        33.72
100.0       13.84
101.0       10.87
126.0       9.01
127.0       3.11
128.0       3.25
133.0       6.28
134.0       4.28
135.0       4.21
136.0       2.59
161.0       11.74
162.0       89.04
163.0       12.37
164.0       52.89
165.0       4.62
166.0       8.78