ACCESSION: MSBNK-RIKEN-PR100869
RECORD_TITLE: 1,3-Dimethyluric acid; LC-ESI-QTOF; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 1,3-Dimethylurate
CH$NAME: 1,3-Dimethyluric acid
CH$NAME: 1,3-Dimethyl-2,6,8-trihydroxypurine
CH$NAME: Oxytheophylline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₇H₈N₄O₃
CH$EXACT_MASS: 196.05964
CH$SMILES: O=C(N1)NC(N(C)2)=C1C(=O)N(C)C(=O)2
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$LINK: CHEMSPIDER 63527
CH$LINK: PUBCHEM CID:70346
CH$LINK: INCHIKEY OTSBKHHWSQYEHK-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID50241466

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 195.05184
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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
  138.0300 33.75 151
  180.0279 74.9 336
  195.0518 14.65 66
//