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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)

ACCESSION: MT000008
RECORD_TITLE: Hippuric acid; LC-ESI-IT; MS2; m/z: 178.1; [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$NAME: Hippuric acid
CH$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$LINK: INCHIKEY QIAFMBKCNZACKA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID9046073

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
//

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