ACCESSION: MSBNK-RIKEN_ReSpect-PT110290
RECORD_TITLE: 1,3-dimethyl-7,9-dihydropurine-2,6,8-trione, 1,3-Dimethyl-2,6,8-trihydroxypurine, 1,3-Dimethyluric acid, 1,3-Dimethylurate, Oxytheophylline; LC-ESI-QTOF; MS2
DATE: 2008.07.28
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 1,3-dimethyl-7,9-dihydropurine-2,6,8-trione
CH$NAME: 1,3-Dimethyl-2,6,8-trihydroxypurine
CH$NAME: 1,3-Dimethyluric acid
CH$NAME: 1,3-Dimethylurate
CH$NAME: Oxytheophylline
CH$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: INCHIKEY OTSBKHHWSQYEHK-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 197.06744

PK$SPLASH: splash10-0002-0900000000-be2a8d7e2fc1a73c5bb8
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  57.0459 30.25 57
  67.0302 16.9 32
  69.0457 15.58 29
  112.052 55.4 104
  140.047 43.88 83
  142.0621 68.99 130
  152.0461 14.19 27
  169.0726 229.1 431
  197.0674 531.1 999
//