MassBank Record: MT000008



 Hippuric acid; LC-ESI-IT; MS2; m/z: 178.1; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000008
RECORD_TITLE: Hippuric acid; LC-ESI-IT; MS2; m/z: 178.1; [M-H]-
DATE: 2016.01.19 (2009.08.07, 2012.10.30)
AUTHORS: Evans A MMetabolon Inc., Mitchell MMetabolon Inc., DeHaven C DMetabolon Inc., Barrett TMetabolon Inc., Milgram EMetabolon Inc., Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Hippuric acid CH$NAME: hippurate CH$COMPOUND_CLASS: Natural Product CH$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$LINK: HMDB HMDB00714 CH$LINK: KEGG C01586 CH$LINK: INCHIKEY QIAFMBKCNZACKA-UHFFFAOYSA-N
AC$INSTRUMENT: LTQ XL, Thermo Finnigan AC$INSTRUMENT_TYPE: LC-ESI-IT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 178.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-001i-0900000000-fae7f8c300bf6943f8d5 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 56.2 0.2 2 77.2 0.9 9 102.2 0.2 2 132.2 0.2 2 134.1 100.0 999 135.1 4.3 43 160.1 0.7 7 178.1 1.9 19 179.2 0.2 2 //