MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP009208
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009208
RECORD_TITLE: BENZOIC ACID; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SODA AROMATIC CO., LTD.
LICENSE: CC BY-NC-SA
CH$NAME: BENZOIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H6O2
CH$EXACT_MASS: 122.03678
CH$SMILES: OC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
CH$LINK: INCHIKEY
WPYMKLBDIGXBTP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6020143
AC$INSTRUMENT: HITACHI M-80B
AC$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$SPLASH: splash10-0pk9-9800000000-b93fc1120a1c74b88fa3
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
17 1.1 11
26 1.23 12
27 2.97 30
37 2.65 27
38 5.5 55
39 8.12 81
45 6.1 61
49 2.46 25
50 24.1 241
51 40.89 409
52 6.91 69
53 1.46 15
61 1.04 10
62 1.08 11
63 1.17 12
65 2.2 22
66 1.9 19
73 1.92 19
74 9.14 91
75 3.3 33
76 6.65 67
77 74.48 745
78 8.26 83
94 2.78 28
105 99.99 999
106 8.4 84
122 82.82 828
123 6.2 62
//
system version 2.2.6-SNAPSHOT