MassBank Record: JP000558



 1,3,7-TRIMETHYLXANTHINE; EI-B; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: JP000558
RECORD_TITLE: 1,3,7-TRIMETHYLXANTHINE; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: HASHIMOTO KKYOTO COLLEGE OF PHARMACY, 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 //

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