ACCESSION: MSBNK-RIKEN-PR100871
RECORD_TITLE: 3-Methylxanthine; 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$NAME: 3-Methylxanthine
CH$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 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$FOCUSED_ION: PRECURSOR_M/Z 165.04127
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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
  149.0100 35.98 32
  150.0186 193.7 171
  164.8959 71.99 63
  165.0413 1134 999
//