ACCESSION: MSBNK-RIKEN_ReSpect-PS103004
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 40

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

PK$SPLASH: splash10-00di-6900000000-781f0b1b2da49d7cad4a
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  28.0 2493.0 36
  41.0 10309.0 150
  42.0 31569.0 460
  54.0 7420.0 108
  55.0 23697.0 345
  66.0 2098.0 31
  67.0 13951.0 203
  68.0 7600.0 111
  69.0 19829.0 289
  96.0 10135.0 148
  122.0 6405.0 93
  123.0 36678.0 534
  124.0 68605.0 999
  125.0 4287.0 62
  178.0 2815.0 41
  179.0 5173.0 75
  180.0 15111.0 220
  181.0 24089.0 351
  182.0 4306.0 63
//