MassBank Record: MSBNK-Keio_Univ-KO000321
ACCESSION: MSBNK-Keio_Univ-KO000321
RECORD_TITLE: Benzoic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID B002
CH$NAME: Benzoate
CH$NAME: Benzoic acid
CH$NAME: Dracylic acid
CH$NAME: Phenylformic acid
CH$NAME: Benzenecarboxylic acid
CH$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$LINK: CAS
65-85-0
CH$LINK: CHEBI
30746
CH$LINK: CHEMPDB BEZ
CH$LINK: KEGG
C00180
CH$LINK: NIKKAJI
J2.358B
CH$LINK: PUBCHEM
SID:3480
CH$LINK: INCHIKEY
WPYMKLBDIGXBTP-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID6020143
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 121
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004l-9100000000-4875643627420279223b
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
59.300 29703.0 53
77.000 559406.5 999
91.000 34653.5 62
92.200 133663.5 239
92.400 99010.0 177
93.400 222772.5 398
120.000 39604.0 71
121.300 138614.0 248
//
system version 2.2.6-SNAPSHOT