MassBank Record: KO001092



 Hippuric acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001092
RECORD_TITLE: Hippuric acid; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 178 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-003r-2900000000-a8b444dcb0522a2aab6d PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 45.000 128713.0 2 46.100 415842.0 6 50.000 29703.0 1 56.200 985149.5 15 59.100 5891095.0 90 59.900 2009903.0 31 61.300 54455.5 1 70.900 59406.0 1 72.900 29703.0 1 74.800 34653.5 1 77.200 13386152.0 204 80.300 24752.5 1 87.100 54455.5 1 88.300 579208.5 9 89.100 178218.0 3 92.300 589109.5 9 94.800 9901.0 1 96.800 24752.5 1 99.100 34653.5 1 101.900 49505.0 1 104.400 282178.5 4 106.000 44554.5 1 107.400 118812.0 2 114.900 54455.5 1 116.200 2475250.0 38 117.000 103960.5 2 118.100 539604.5 8 120.200 24752.5 1 127.400 24752.5 1 130.200 24752.5 1 132.100 1896041.5 29 132.300 529703.5 8 133.600 7301987.5 111 134.000 65430758.5 999 142.400 29703.0 1 144.200 44554.5 1 145.200 69307.0 1 146.400 49505.0 1 148.400 99010.0 2 159.900 396040.0 6 178.400 30039634.0 459 //