MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP003646
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003646
RECORD_TITLE: CATECHOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: CATECHOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C6H6O2
CH$EXACT_MASS: 110.03678
CH$SMILES: Oc(c1)c(O)ccc1
CH$IUPAC: InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H
CH$LINK: COMPTOX
DTXSID3020257
CH$LINK: INCHIKEY
YCIMNLLNPGFGHC-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:289
AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-03di-9600000000-032a40483dec93738075
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
38 11 110
39 12 120
40 1.9 19
41 0.15 2
42 2 20
46 2 20
49 2.2 22
50 1.03 10
51 10.2 102
52 15 150
53 14.8 148
54 0.41 4
55 9.2 92
61 2.1 21
62 5.7 57
63 2.15 22
64 38.5 385
65 3 30
66 2.2 22
77 0.15 2
79 2 20
80 1.9 19
81 14.3 143
82 0.36 4
91 2 20
92 10.8 108
109 3.5 35
110 99.99 999
111 6.4 64
112 3.5 35
//