ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000558
RECORD_TITLE: 1,3,7-TRIMETHYLXANTHINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HASHIMOTO K, KYOTO COLLEGE OF PHARMACY
LICENSE: CC BY-NC-SA

CH$NAME: 1,3,7-TRIMETHYLXANTHINE
CH$NAME: CAFFEINE ANHYDRATE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₀N₄O₂
CH$EXACT_MASS: 194.08038
CH$SMILES: [H]c(n1)n(C)c(C(=O)2)c1N(C)C(=O)N(C)2
CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020232

AC$INSTRUMENT: HITACHI M-80
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 20 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0006-0900000000-51898e93480e848d7da1
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  55 6.57 66
  67 2.76 28
  82 5.98 60
  109 34.8 348
  110 4.49 45
  136 2.9 29
  137 8.98 90
  138 1.65 17
  165 4.55 46
  193 10.15 102
  194 99.99 999
  195 10.24 102
//