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MassBank Record: PS114501

Urate, 8-Hydroxyxanthine, 7,9-Dihydro-1H-purine-2,6,8(3H)-trione, Triketopurine, Lithic acid, Uric acid, 2,6,8-Trihydroxypurine; LC-ESI-QQ; MS2

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

ACCESSION: PS114501
RECORD_TITLE: Urate, 8-Hydroxyxanthine, 7,9-Dihydro-1H-purine-2,6,8(3H)-trione, Triketopurine, Lithic acid, Uric acid, 2,6,8-Trihydroxypurine; 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 SIGMA, U0881.
COMMENT: PRIMe compound in-house ID V0050
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$NAME: Urate
CH$NAME: 8-Hydroxyxanthine
CH$NAME: 7,9-Dihydro-1H-purine-2,6,8(3H)-trione
CH$NAME: Triketopurine
CH$NAME: Lithic acid
CH$NAME: Uric acid
CH$NAME: 2,6,8-Trihydroxypurine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Carboxylic acid CLASS3 Uric acid
CH$FORMULA: C5H4N4O3
CH$EXACT_MASS: 168.112
CH$SMILES: C12=C(NC(=O)N1)NC(=O)NC2=O
CH$IUPAC: InChI=1S/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,11,12)
CH$LINK: CAS 69-93-2
CH$LINK: KEGG C00366
CH$LINK: PUBCHEM CID:1175
CH$LINK: INCHIKEY LEHOTFFKMJEONL-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 169.15

PK$SPLASH: splash10-014i-0900000000-390486399baf5c9b9644
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  168.0 92583.0 148
  169.0 623378.0 999
//

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