MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP000025
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000025
RECORD_TITLE: 1,3-BENZENEDIOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: KOGA M, UNIV. OF OCCUPATIONAL AND ENVIRONMENTAL HEALTH
LICENSE: CC BY-NC-SA
CH$NAME: 1,3-BENZENEDIOL
CH$NAME: RESORCINOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H6O2
CH$EXACT_MASS: 110.03678
CH$SMILES: Oc(c1)cc(O)cc1
CH$IUPAC: InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H
CH$LINK: INCHIKEY
GHMLBKRAJCXXBS-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID2021238
AC$INSTRUMENT: VARIAN MAT-44
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-08gi-9600000000-0e7d24e90c380c2fbaf5
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
51 6.22 62
52 3.79 38
53 23.62 236
54 13.16 132
55 17.43 174
57 2.5 25
61 2.36 24
62 4.49 45
63 9.12 91
64 8.22 82
65 3.64 36
66 2.02 20
67 2.17 22
68 7.39 74
69 21.54 215
70 2.26 23
71 3.95 40
80 3.88 39
81 31.06 311
82 34.69 347
83 3.04 30
95 3.23 32
109 43.04 430
110 99.99 999
111 8.28 83
//