ACCESSION: MSBNK-RIKEN-PR100870
RECORD_TITLE: ParaXanthine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 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$NAME: 1,7-Dimethylxanthine
CH$NAME: ParaXanthine
CH$NAME: 2,6-Dihydroxy-1,7-dimethylpurine
CH$NAME: 1,7-Dimethyl-1H-purine-2,6-dione
CH$COMPOUND_CLASS: Purines
CH$FORMULA: C₇H₈N₄O₂
CH$EXACT_MASS: 180.06473
CH$SMILES: O=C(N1)N(C)C(=O)c(n(C)2)c(nc2)1
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$LINK: CHEMSPIDER 4525
CH$LINK: KEGG C13747
CH$LINK: PUBCHEM CID:4687
CH$LINK: INCHIKEY QUNWUDVFRNGTCO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2052281

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 179.05692
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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
//