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MassBank Record: PS095306

Hippuric Acid, Benzoylaminoacetic acid, Hippurate, N-Benzoylglycine, Benzamidoacetic acid, Phenylcarbonylaminoacetic acid; LC-ESI-QQ; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PS095306
RECORD_TITLE: Hippuric Acid, Benzoylaminoacetic acid, Hippurate, N-Benzoylglycine, Benzamidoacetic acid, Phenylcarbonylaminoacetic acid; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC-BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound Aldrich, 112003.
COMMENT: PRIMe compound in-house ID N0011
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Hippuric Acid
CH$NAME: Benzoylaminoacetic acid
CH$NAME: Hippurate
CH$NAME: N-Benzoylglycine
CH$NAME: Benzamidoacetic acid
CH$NAME: Phenylcarbonylaminoacetic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Hippuric acid
CH$FORMULA: C9H9NO3
CH$EXACT_MASS: 179.175
CH$SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O
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$LINK: KEGG C01586
CH$LINK: PUBCHEM CID:464
CH$LINK: INCHIKEY QIAFMBKCNZACKA-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 180.18

PK$SPLASH: splash10-004i-9000000000-a12ee0dc440b433dacf3
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  51.0 7988.0 97
  76.0 25865.0 315
  77.0 81929.0 999
  105.0 8415.0 103
//

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