view test-data/split/one-per-file/246TRICHLOROPHENOL.msp @ 17:b500419a2f1d draft

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

SYNONYM: 2,4,6-TRICHLOROPHENOL
INCHIKEY: LINPIYWFGCPVIE-UHFFFAOYSA-N
FORMULA: C6H3Cl3O
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Clc(c1)cc(Cl)c(O)c(Cl)1
INCHI: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H
SMILES_2: [H]OC=1C(Cl)=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: 1495210336053
MOLECULAR_FORMULA: C6H3Cl3O
TOTAL_EXACT_MASS: 195.924947756
COMPOUND_NAME: 2,4,6-TRICHLOROPHENOL
SPECTRUM_ID: JP000010
NOMINAL_MASS: 195.924947756
PRECURSOR_MZ: 0.0
PARENT_MASS: 195.92495
NUM PEAKS: 66
53.0        14.63
55.0        2.49
57.0        2.2
60.0        12.21
61.0        32.06
62.0        42.22
63.0        36.9
64.0        4.32
65.0        8.43
66.0        23.0
67.0        12.65
68.0        2.71
71.0        6.78
72.0        13.68
73.0        17.64
74.0        8.84
75.0        5.57
80.0        9.94
81.0        8.84
82.0        4.21
83.0        8.62
84.0        6.16
85.0        5.83
87.0        3.92
89.0        2.2
90.0        2.89
91.0        2.09
95.0        4.84
96.0        34.11
97.0        70.76
98.0        39.72
99.0        38.18
100.0       10.63
101.0       2.64
106.0       2.45
107.0       9.09
108.0       3.77
109.0       7.22
111.0       2.23
125.0       3.44
126.0       8.91
127.0       2.05
128.0       3.52
131.0       18.48
132.0       57.96
133.0       22.12
134.0       40.71
135.0       10.45
136.0       7.81
160.0       31.84
161.0       5.2
162.0       50.47
163.0       5.2
164.0       22.81
166.0       5.57
167.0       4.1
168.0       2.56
169.0       3.63
195.0       3.59
196.0       99.99
197.0       9.68
198.0       91.34
199.0       7.07
200.0       28.42
201.0       2.09
202.0       3.04