MassBank Record: KO001095



 Hippuric acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001095
RECORD_TITLE: Hippuric acid; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 178 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-9000000000-7ac8420c577cebb0e8a9 PK$NUM_PEAK: 10 PK$PEAK: m/z int. rel.int. 32.200 29703.0 34 42.000 138614.0 158 45.000 54455.5 62 46.200 103960.5 119 59.100 876238.5 999 60.300 282178.5 322 77.200 435644.0 497 102.400 54455.5 62 104.300 19802.0 23 131.700 24752.5 28 //