MassBank Record: JP003511



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

ACCESSION: JP003511
RECORD_TITLE: CAFFEINE; EI-B; MS
DATE: 2016.01.19 (2008.10.21, 2011.05.06)
AUTHORS: YAMAMOTO MDEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV., DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: CAFFEINE CH$COMPOUND_CLASS: N/A CH$FORMULA: C8H10N4O2 CH$EXACT_MASS: 194.08038 CH$SMILES: Cn(c2)c(C(=O)1)c(n2)N(C)C(=O)N(C)1 CH$IUPAC: InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3 CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
AC$INSTRUMENT: HITACHI M-68 AC$INSTRUMENT_TYPE: EI-B AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0006-1900000000-2ba1fae6e27c7b836984 PK$NUM_PEAK: 16 PK$PEAK: m/z int. rel.int. 28 1.4 14 55 7.9 79 67 9.7 97 68 1 10 82 9.3 93 83 1.4 14 108 1 10 109 2.32 23 110 8.6 86 123 2.9 29 138 1.4 14 165 0.34 3 193 5.6 56 194 99.99 999 195 19.7 197 196 1.7 17 //