MassBank Record: MT000074



 2-Hydroxyhippuric acid; LC-ESI-IT; MS2; m/z: 194.1; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: MT000074
RECORD_TITLE: 2-Hydroxyhippuric acid; LC-ESI-IT; MS2; m/z: 194.1; [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$NAME: 2-Hydroxyhippuric acid CH$NAME: 2-hydroxyhippurate CH$COMPOUND_CLASS: Natural Product; Fatty Acyls; Fatty amides; N-acyl amines CH$FORMULA: C9H9NO4 CH$EXACT_MASS: 195.05316 CH$SMILES: OC(=O)CNC(=O)c(c1)c(O)ccc1 CH$IUPAC: InChI=1S/C9H9NO4/c11-7-4-2-1-3-6(7)9(14)10-5-8(12)13/h1-4,11H,5H2,(H,10,14)(H,12,13) CH$LINK: CAS 487-54-7 CH$LINK: HMDB HMDB00840 CH$LINK: KEGG C07588 CH$LINK: INCHIKEY ONJSZLXSECQROL-UHFFFAOYSA-N
AC$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 194.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5
PK$SPLASH: splash10-0udi-0900000000-7f8ca4379a27c9d6fad9 PK$NUM_PEAK: 9 PK$PEAK: m/z int. rel.int. 93.2 0.3 3 100.1 1.9 19 132.2 0.1 1 136.6 0.9 9 137.1 2.5 25 150.1 100.0 999 151.1 3.1 31 176.1 1.0 10 194.1 0.2 2 //