MassBank Record: KO001091



 Hippuric acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO001091
RECORD_TITLE: Hippuric acid; LC-ESI-QQ; MS2; CE:10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 178 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-004i-0900000000-7f332f3c98391a276547 PK$NUM_PEAK: 45 PK$PEAK: m/z int. rel.int. 59.300 2356438.0 6 60.100 1653467.0 4 61.400 14851.5 1 63.900 49505.0 1 67.800 99010.0 1 69.100 19802.0 1 70.300 94059.5 1 72.400 19802.0 1 73.600 14851.5 1 77.000 1594061.0 4 78.000 1727724.5 4 86.000 49505.0 1 88.200 801981.0 2 89.300 301980.5 1 90.300 24752.5 1 91.100 579208.5 1 92.200 10168327.0 24 93.200 19802.0 1 96.000 34653.5 1 101.900 59406.0 1 104.800 34653.5 1 106.100 2212873.5 5 110.100 84158.5 1 114.100 24752.5 1 115.000 49505.0 1 116.000 3767330.5 9 116.900 118812.0 1 118.100 1158417.0 3 119.500 227723.0 1 123.900 168317.0 1 127.400 29703.0 1 128.000 74257.5 1 130.900 717822.5 2 132.200 445545.0 1 133.900 22579230.5 54 141.900 455446.0 1 142.300 198020.0 1 143.300 19802.0 1 143.900 19802.0 1 145.100 282178.5 1 145.500 227723.0 1 148.000 74257.5 1 159.800 193069.5 1 178.200 415010316.0 999 187.900 14851.5 1 //