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MassBank Record: MSBNK-RIKEN_ReSpect-PT210293

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

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

ACCESSION: MSBNK-RIKEN_ReSpect-PT210293
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 30 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$SPLASH: splash10-01q0-1900000000-e48fc1c8a03d0a4a26c4
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  68.0022 31.91 143
  83.0252 56.25 252
  94.0047 28.66 129
  110.0355 208.3 934
  111.0192 36.47 164
  121.9998 14.16 63
  123.0073 56.65 254
  137.0223 222.8 999
  138.03 33.75 151
  180.0279 74.9 336
  195.0518 14.65 66
//

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