ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003788
RECORD_TITLE: CAFFEINE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
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$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020232

AC$INSTRUMENT: HITACHI M-60
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 100 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS ISOBUTANE

PK$SPLASH: splash10-0002-0900000000-fd859aeb416e320d6379
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  66 0.31 3
  67 2.17 22
  68 0.27 3
  70 0.31 3
  81 0.29 3
  82 1.31 13
  83 0.37 4
  94 0.1 1
  109 1.51 15
  110 1.62 16
  111 0.15 2
  136 0.3 3
  137 0.46 5
  138 0.25 3
  150 0.31 3
  154 0.23 2
  165 0.35 4
  166 0.14 1
  176 0.12 1
  178 0.79 8
  193 3.99 40
  194 28.79 288
  195 99.99 999
  196 25.55 256
  197 5.9 59
  198 0.52 5
//