ACCESSION: MSBNK-RIKEN_ReSpect-PT210290
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: 2008.07.29
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 NEGATIVE
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 195.05184

PK$SPLASH: splash10-0002-0900000000-f5a9f23f8afc78a4fb33
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  110.0371 435.1 155
  137.0235 292.8 104
  138.0318 345.6 123
  180.0298 867.0 309
  195.0518 2801.0 999
  195.4028 104.2 37
//