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MassBank Record: PT210300

1,7-dimethyl-3H-purine-2,6-dione, Paraxanthine, 2,6-Dihydroxy-1,7-dimethylpurine, 1,7-Dimethyl-1H-purine-2,6-dione, 1,7-Dimethylxanthine; LC-ESI-QTOF; MS2

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

ACCESSION: PT210300
RECORD_TITLE: 1,7-dimethyl-3H-purine-2,6-dione, Paraxanthine, 2,6-Dihydroxy-1,7-dimethylpurine, 1,7-Dimethyl-1H-purine-2,6-dione, 1,7-Dimethylxanthine; 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$NAME: 1,7-dimethyl-3H-purine-2,6-dione
CH$NAME: Paraxanthine
CH$NAME: 2,6-Dihydroxy-1,7-dimethylpurine
CH$NAME: 1,7-Dimethyl-1H-purine-2,6-dione
CH$NAME: 1,7-Dimethylxanthine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Xanthine
CH$FORMULA: C7H8N4O2
CH$EXACT_MASS: 180.167
CH$SMILES: CN1C=NC2=C1C(=O)N(C(=O)N2)C
CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)
CH$LINK: CAS 611-59-6
CH$LINK: INCHIKEY QUNWUDVFRNGTCO-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 179.05692

PK$SPLASH: splash10-00fr-0900000000-1aa733a1b7e41b994d8d
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  107.0114 3.488 41
  108.0235 5.052 59
  122.0357 85.15 999
  135.0126 3.067 36
  161.8861 10.38 122
  162.8907 3.742 44
  164.0334 18.94 222
  178.8629 2.705 32
  178.8889 4.774 56
  179.0569 84.99 997
//

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