MassBank Record: JP000558

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1,3,7-TRIMETHYLXANTHINE; EI-B; MS

Mass Spectrum
Chemical Structure
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ACCESSION: 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: COMPTOX DTXSID0020232
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N

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.
  55.0 6.570000171661377 66.0
  67.0 2.759999990463257 28.0
  82.0 5.980000019073486 60.0
  109.0 34.79999923706055 348.0
  110.0 4.489999771118164 45.0
  136.0 2.9000000953674316 29.0
  137.0 8.979999542236328 90.0
  138.0 1.649999976158142 17.0
  165.0 4.550000190734863 46.0
  193.0 10.149999618530273 102.0
  194.0 99.98999786376953 999.0
  195.0 10.239999771118164 102.0
//