ACCESSION: MSBNK-RIKEN_ReSpect-PT100450
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 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$NAME: 1,3,7-Trimethyl-2,6-dioxopurine
CH$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 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 195.08817

PK$SPLASH: splash10-0002-0900000000-98bec16f898808c3de68
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
138.0632 43.7 25
195.0815 1725.0 999
//