MassBank Record: JP003788

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CAFFEINE; CI-B; MS

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

ACCESSION: 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$LINK: COMPTOX DTXSID0020232
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N

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 0.3100000023841858 3.0
  67.0 2.1700000762939453 22.0
  68.0 0.27000001072883606 3.0
  70.0 0.3100000023841858 3.0
  81.0 0.28999999165534973 3.0
  82.0 1.309999942779541 13.0
  83.0 0.3700000047683716 4.0
  94.0 0.10000000149011612 1.0
  109.0 1.5099999904632568 15.0
  110.0 1.6200000047683716 16.0
  111.0 0.15000000596046448 2.0
  136.0 0.30000001192092896 3.0
  137.0 0.46000000834465027 5.0
  138.0 0.25 3.0
  150.0 0.3100000023841858 3.0
  154.0 0.23000000417232513 2.0
  165.0 0.3499999940395355 4.0
  166.0 0.14000000059604645 1.0
  176.0 0.11999999731779099 1.0
  178.0 0.7900000214576721 8.0
  193.0 3.990000009536743 40.0
  194.0 28.790000915527344 288.0
  195.0 99.98999786376953 999.0
  196.0 25.549999237060547 256.0
  197.0 5.900000095367432 59.0
  198.0 0.5199999809265137 5.0
//