MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011769
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011769
RECORD_TITLE: CATECHOL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA
CH$NAME: CATECHOL
CH$NAME: ORTHO-DIHYDROXYBENZENE
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: INCHIKEY
YCIMNLLNPGFGHC-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID3020257
AC$INSTRUMENT: HITACHI M-80A
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: splash10-03di-9400000000-90885264baa17f65d954
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
26 4.28 43
27 10.37 104
29 6.68 67
37 3.56 36
38 7.36 74
39 11.04 110
40 1.05 11
42 1.95 20
43 1.49 15
46 1.28 13
49 2.69 27
50 9.3 93
51 10.71 107
52 7.76 78
53 19.6 196
54 6.22 62
55 10.13 101
61 2.55 26
62 5.26 53
63 28.34 283
64 50.09 501
65 4.78 48
66 1.73 17
77 1.26 13
79 1.56 16
80 1.02 10
81 23.18 232
82 6.56 66
92 16.73 167
93 1.86 19
109 5.7 57
110 99.99 999
111 15.37 154
//