MassBank Record: KO001093



 Hippuric acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001093
RECORD_TITLE: Hippuric 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 178 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-9200000000-d20e52137daf3db2f638 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 26.000 44554.5 4 42.000 29703.0 3 45.000 123762.5 11 46.100 341584.5 30 56.000 544555.0 48 59.100 4311885.5 378 60.200 1539605.5 135 61.000 103960.5 9 62.100 49505.0 4 73.800 44554.5 4 77.200 11405952.0 999 85.500 74257.5 7 88.200 425743.0 37 89.300 108911.0 10 102.300 207921.0 18 104.100 222772.5 20 105.000 59406.0 5 107.100 34653.5 3 116.100 782179.0 69 117.300 19802.0 2 118.500 202970.5 18 120.100 29703.0 3 131.300 49505.0 4 132.000 1470298.5 129 134.000 1950497.0 171 134.400 485149.0 42 142.700 19802.0 2 144.900 24752.5 2 159.800 19802.0 2 178.200 108911.0 10 //