MassBank Record: PT100453



 1,3,7-Trimethyl-2,6-dioxopurine, Methyltheobromine, Caffeine,Anhydrous, 1,3,7-Trimethylxanthine, Guaranine, 1,3,7-trimethylpurine-2,6-dione; LC-ESI-QTOF; MS2 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PT100453
RECORD_TITLE: 1,3,7-Trimethyl-2,6-dioxopurine, Methyltheobromine, Caffeine,Anhydrous, 1,3,7-Trimethylxanthine, Guaranine, 1,3,7-trimethylpurine-2,6-dione; LC-ESI-QTOF; MS2
DATE: 2008.07.24
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., 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$NAME: 1,3,7-Trimethyl-2,6-dioxopurine CH$NAME: Methyltheobromine CH$NAME: Caffeine,Anhydrous CH$NAME: 1,3,7-Trimethylxanthine CH$NAME: Guaranine CH$NAME: 1,3,7-trimethylpurine-2,6-dione CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Xanthine CLASS3 Caffeine CH$FORMULA: C8H10N4O2 CH$EXACT_MASS: 194.194 CH$SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2C)C CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-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 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 195.08817
PK$SPLASH: splash10-0002-0900000000-b112e4e059e1ecf98c5f PK$NUM_PEAK: 2 PK$PEAK: m/z int. rel.int. 138.0641 71.59 273 195.0815 261.7 999 //

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