MassBank Record: JP003511

Home Search Record Index Data Privacy Imprint

CAFFEINE; EI-B; MS

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: JP003511
RECORD_TITLE: CAFFEINE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, 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$LINK: COMPTOX DTXSID0020232
CH$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.
  28.0 1.399999976158142 14.0
  55.0 7.900000095367432 79.0
  67.0 9.699999809265137 97.0
  68.0 1.0 10.0
  82.0 9.300000190734863 93.0
  83.0 1.399999976158142 14.0
  108.0 1.0 10.0
  109.0 2.319999933242798 23.0
  110.0 8.600000381469727 86.0
  123.0 2.9000000953674316 29.0
  138.0 1.399999976158142 14.0
  165.0 0.3400000035762787 3.0
  193.0 5.599999904632568 56.0
  194.0 99.98999786376953 999.0
  195.0 19.700000762939453 197.0
  196.0 1.7000000476837158 17.0
//