ACCESSION: MSBNK-RIKEN-PR100415
RECORD_TITLE: 3-Methylxanthine; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, 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$NAME: 3-Methylxanthine
CH$NAME: 3-MX
CH$NAME: 2,6-Dihydroxy-3-methylpurine
CH$NAME: 3,7-dihydro-3-methyl-1H-purine-2,6-dione
CH$COMPOUND_CLASS: Purines
CH$FORMULA: C₆H₆N₄O₂
CH$EXACT_MASS: 166.04908
CH$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$LINK: CHEMSPIDER 63805
CH$LINK: KEGG C16357
CH$LINK: PUBCHEM CID:70639
CH$LINK: INCHIKEY GMSNIKWWOQHZGF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90148107

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$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$FOCUSED_ION: PRECURSOR_M/Z 167.05687
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-1900000000-e5e3ab4240496c2d1174
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  69.0459 61.5 68
  94.0422 43.55 48
  96.0565 137.3 152
  123.0682 60.62 67
  124.0517 445.7 493
  133.0145 29.55 33
  149.0473 219.2 242
  167.0569 903.6 999
//