MassBank Record: MSBNK-Keio_Univ-KO001094
ACCESSION: MSBNK-Keio_Univ-KO001094
RECORD_TITLE: Hippuric acid; LC-ESI-QQ; MS2; CE:40 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 H065
CH$NAME: Hippurate
CH$NAME: N-Benzoylglycine
CH$NAME: Benzoylaminoacetic acid
CH$NAME: Hippuric acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C9H9NO3
CH$EXACT_MASS: 179.05824
CH$SMILES: OC(=O)CNC(=O)c(c1)cccc1
CH$IUPAC: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
CH$LINK: CAS
495-69-2
CH$LINK: CHEBI
18089
CH$LINK: KEGG
C01586
CH$LINK: NIKKAJI
J1.562H
CH$LINK: PUBCHEM
SID:4741
CH$LINK: INCHIKEY
QIAFMBKCNZACKA-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID9046073
AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 178
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a6r-9000000000-1beabd6a9820b379f52f
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
26.000 54455.5 20
42.300 69307.0 25
45.300 84158.5 30
46.300 267327.0 97
56.200 99010.0 36
59.100 2762379.0 999
60.200 1039605.0 376
61.300 84158.5 30
77.200 2247527.0 813
85.500 24752.5 9
87.800 113861.5 41
102.200 222772.5 81
104.100 34653.5 13
105.000 54455.5 20
116.300 39604.0 14
117.900 49505.0 18
121.900 9901.0 4
131.600 202970.5 73
133.900 24752.5 9
//