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MassBank Record: PS101001

Alloxanthine, Ossipurinolo, Oxypurinol, DHPP, Oxoallopurinol, Oxipurinol; LC-ESI-QQ; MS2

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

ACCESSION: PS101001
RECORD_TITLE: Alloxanthine, Ossipurinolo, Oxypurinol, DHPP, Oxoallopurinol, Oxipurinol; 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, O6881.
COMMENT: PRIMe compound in-house ID N0068
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$NAME: Alloxanthine
CH$NAME: Ossipurinolo
CH$NAME: Oxypurinol
CH$NAME: DHPP
CH$NAME: Oxoallopurinol
CH$NAME: Oxipurinol
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Oxipurinol
CH$FORMULA: C5H4N4O2
CH$EXACT_MASS: 152.113
CH$SMILES: C1=C2C(=NC(=O)NC2=O)NN1
CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)
CH$LINK: CAS 2465-59-0
CH$LINK: KEGG C07599
CH$LINK: PUBCHEM CID:4644
CH$LINK: INCHIKEY HXNFUBHNUDHIGC-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 153.14

PK$SPLASH: splash10-0udi-0900000000-fb1b56601a8adf691ebf
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  152.0 117707.0 343
  153.0 342351.0 999
//

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