ACCESSION: MSBNK-RIKEN_ReSpect-PT210310
RECORD_TITLE: 3-Methylxanthine, 2,6-Dihydroxy-3-methylpurine, 3-MX, 3,7-dihydro-3-methyl-1H-purine-2,6-dione, 3-methyl-7H-purine-2,6-dione; 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$NAME: 3-Methylxanthine
CH$NAME: 2,6-Dihydroxy-3-methylpurine
CH$NAME: 3-MX
CH$NAME: 3,7-dihydro-3-methyl-1H-purine-2,6-dione
CH$NAME: 3-methyl-7H-purine-2,6-dione
CH$COMPOUND_CLASS: CLASS1 Alkaloid CLASS2 Xanthine CLASS3 Xanthine
CH$FORMULA: C₆H₆N₄O₂
CH$EXACT_MASS: 166.14
CH$SMILES: CN1C2=C(C(=O)NC1=O)NC=N2
CH$IUPAC: InChI=1S/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)
CH$LINK: CAS 1076-22-8
CH$LINK: INCHIKEY GMSNIKWWOQHZGF-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 165.04127

PK$SPLASH: splash10-014i-0900000000-18cbc6f55db32d03e9fb
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  79.0185 46.03 41
  94.0422 94.24 83
  122.0361 392.6 346
  147.8946 34.17 30
  149.01 35.98 32
  150.0186 193.7 171
  164.8959 71.99 63
  165.0413 1134.0 999
//