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MassBank Record: PS000702

p-hydroxyphenylpyruvate, HPPA, Testacid, 4-Hydroxyphenylpyruvic acid, 3-(4-Hydroxyphenyl)-2-oxopropanoic acid, Testacide; LC-ESI-QQ; MS2

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

ACCESSION: PS000702
RECORD_TITLE: p-hydroxyphenylpyruvate, HPPA, Testacid, 4-Hydroxyphenylpyruvic acid, 3-(4-Hydroxyphenyl)-2-oxopropanoic acid, Testacide; 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, 114286.
COMMENT: PRIMe compound in-house ID 7
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$NAME: p-hydroxyphenylpyruvate
CH$NAME: HPPA
CH$NAME: Testacid
CH$NAME: 4-Hydroxyphenylpyruvic acid
CH$NAME: 3-(4-Hydroxyphenyl)-2-oxopropanoic acid
CH$NAME: Testacide
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Pyruvic acid
CH$FORMULA: C9H8O4
CH$EXACT_MASS: 180.159
CH$SMILES: C1=CC(=CC=C1CC(=O)C(=O)O)O
CH$IUPAC: InChI=1S/C9H8O4/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4,10H,5H2,(H,12,13)
CH$LINK: CAS 156-39-8
CH$LINK: KEGG C01179
CH$LINK: PUBCHEM CID:979
CH$LINK: INCHIKEY KKADPXVIOXHVKN-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80166017

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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 181.14

PK$SPLASH: splash10-0002-9000000000-e5837555ecff4ecf9652
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  99.0 102757.0 999
//

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