view test-data/split/one-per-file/23DICHLOROPHENOL.msp @ 4:c72e982d622a draft

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit 0f836e483fe3727580d6d1239135203b20812504

SYNONYM: 2,3-DICHLOROPHENOL
INCHIKEY: UMPSXRYVXUPCOS-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)c(Cl)cc1
INCHI: InChI=1S/C6H4Cl2O/c7-4-2-1-3-5(9)6(4)8/h1-3,9H
SMILES_2: [H]OC=1C([H])=C([H])C([H])=C(Cl)C1Cl
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335870
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
COMPOUND_NAME: 2,3-DICHLOROPHENOL
SPECTRUM_ID: JP000006
NOMINAL_MASS: 161.963920108
PRECURSOR_MZ: 0.0
PARENT_MASS: 161.96392
NUM PEAKS: 42
51.0        4.43
53.0        10.39
60.0        9.21
61.0        24.93
62.0        43.19
63.0        99.99
64.0        12.57
65.0        4.81
66.0        3.39
71.0        3.67
72.0        15.34
73.0        25.07
74.0        11.84
75.0        8.79
81.0        4.78
82.0        3.25
83.0        2.63
84.0        3.87
85.0        2.49
87.0        5.09
89.0        2.21
91.0        6.02
96.0        3.11
97.0        12.05
98.0        35.88
99.0        22.09
100.0       13.5
101.0       6.26
107.0       3.33
109.0       2.73
125.0       3.11
126.0       59.16
127.0       5.61
128.0       19.32
133.0       5.33
135.0       2.84
161.0       2.52
162.0       68.96
163.0       6.51
164.0       51.64
165.0       2.9
166.0       7.58