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MassBank Record: MSBNK-RIKEN_ReSpect-PS102904

1,3-Dimethylurate, Oxytheophylline, 1,3-Dimethyl-2,6,8-trihydroxypurine, 1,3-Dimethyluric acid; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS102904
RECORD_TITLE: 1,3-Dimethylurate, Oxytheophylline, 1,3-Dimethyl-2,6,8-trihydroxypurine, 1,3-Dimethyluric acid; 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, D2889.
COMMENT: PRIMe compound in-house ID N0087
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$NAME: 1,3-Dimethylurate
CH$NAME: Oxytheophylline
CH$NAME: 1,3-Dimethyl-2,6,8-trihydroxypurine
CH$NAME: 1,3-Dimethyluric acid
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Xanthine CLASS3 Luric acid
CH$FORMULA: C7H8N4O3
CH$EXACT_MASS: 196.166
CH$SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
CH$IUPAC: InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
CH$LINK: CAS 944-73-0
CH$LINK: PUBCHEM CID:70346
CH$LINK: INCHIKEY OTSBKHHWSQYEHK-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 197.22

PK$SPLASH: splash10-0a4i-9400000000-308d28fa84700840c61d
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  42.0 5579.0 123
  56.0 15747.0 348
  57.0 45185.0 999
  68.0 1524.0 34
  69.0 2637.0 58
  83.0 1896.0 42
  84.0 2418.0 53
  111.0 1753.0 39
  112.0 3235.0 72
  123.0 1613.0 36
  140.0 2518.0 56
  142.0 1392.0 31
  168.0 2657.0 59
  169.0 8661.0 191
  193.0 1387.0 31
  195.0 4013.0 89
  196.0 3972.0 88
  197.0 6438.0 142
  198.0 2493.0 55
//

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