ACCESSION: MSBNK-RIKEN_ReSpect-PS103002
RECORD_TITLE: 1,7-Dimethyl-1H-purine-2,6-dione, Paraxanthine, 2,6-Dihydroxy-1,7-dimethylpurine, 1,7-Dimethylxanthine; 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, D5385.
COMMENT: PRIMe compound in-house ID N0088
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$NAME: 1,7-Dimethyl-1H-purine-2,6-dione
CH$NAME: Paraxanthine
CH$NAME: 2,6-Dihydroxy-1,7-dimethylpurine
CH$NAME: 1,7-Dimethylxanthine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Xanthine
CH$FORMULA: C₇H₈N₄O₂
CH$EXACT_MASS: 180.167
CH$SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
CH$LINK: CAS 611-59-6
CH$LINK: KEGG C13747
CH$LINK: PUBCHEM CID:4687
CH$LINK: INCHIKEY QUNWUDVFRNGTCO-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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 181.2

PK$SPLASH: splash10-001i-0900000000-1fc3bf750263a8b7ebf7
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  123.0 60466.0 53
  124.0 281558.0 248
  179.0 40165.0 35
  180.0 259627.0 229
  181.0 1132116.0 999
//