MassBank Record: KO001094



 Hippuric acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //