view test-data/split/one-per-file/6.msp @ 17:e23c14cee5a9 draft default tip

planemo upload for repository https://github.com/RECETOX/galaxytools/tree/master/tools/matchms commit bd80a813fb2f01f22eed0c874f8911ce4d00762a
author recetox
date Mon, 30 Jun 2025 13:03:32 +0000
parents 99ad7552fb10
children
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NAME: 2,4-DICHLOROPHENOL
SYNONYM: 2,4-DICHLOROPHENOL
DB#: JP000007
INCHIKEY: HFZWRUODUSTPEG-UHFFFAOYSA-N
MW: 161.963920108
FORMULA: C6H4Cl2O
PRECURSORMZ: 0
ACCESSION: JP000007
AUTHOR: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
INSTRUMENT: VARIAN MAT-44
SMILES: Oc(c1)c(Cl)cc(Cl)c1
INCHI: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H
SMILES_2: [H]OC1=C([H])C([H])=C(Cl)C([H])=C1Cl
EXACT_MASS: 161.96392
INSTRUMENT_TYPE: EI-B
MS_LEVEL: MS1
IONIZATION_ENERGY: 70 eV
ION_TYPE: [M]+*
IONIZATION_MODE: positive
LAST_AUTO-CURATION: 1495210335864
MOLECULAR_FORMULA: C6H4Cl2O
TOTAL_EXACT_MASS: 161.963920108
NUM PEAKS: 37
51.0	3.07
53.0	12.34
60.0	6.21
61.0	19.31
62.0	35.08
63.0	99.99
64.0	10.24
66.0	2.25
71.0	3.05
72.0	10.59
73.0	19.52
74.0	8.59
75.0	6.44
81.0	6.82
82.0	4.45
83.0	2.77
84.0	2.03
91.0	2.34
96.0	3.78
97.0	31.79
98.0	38.03
99.0	21.59
100.0	13.06
101.0	4.67
125.0	4.82
126.0	20.32
127.0	3.76
128.0	7.38
133.0	4.02
134.0	2.72
135.0	2.64
161.0	19.22
162.0	94.19
163.0	15.34
164.0	55.32
165.0	5.54
166.0	9.19