ACCESSION: MSBNK-Metabolon-MT000074
RECORD_TITLE: 2-Hydroxyhippuric acid; LC-ESI-IT; MS2; m/z: 194.1; [M-H]-
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, 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$LINK: INCHIKEY ONJSZLXSECQROL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70197592

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
//