MassBank Record: MSBNK-Fac_Eng_Univ_Tokyo-JP011225
ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP011225
RECORD_TITLE: BENZOIC ACID; 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$NAME: BENZOIC ACID
CH$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$INSTRUMENT: SHIMADZU QP-1000EX
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-05i0-5900000000-1b6bbf98557af374f3a5
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
39 3.7 37
40 4.1 41
41 0.9 9
43 1.9 19
44 3.7 37
45 2.7 27
50 1.5 15
51 15.8 158
52 5.4 54
55 1.3 13
57 1.4 14
60 1.5 15
65 2.7 27
66 1.8 18
73 1.6 16
76 3.6 36
77 64.3 643
78 9.1 91
94 3.3 33
104 1.2 12
105 99.3 993
106 7.5 75
121 1.2 12
122 99.99 999
123 7.4 74
124 0.8 8
//
system version 2.2.6-SNAPSHOT