ACCESSION: MSBNK-Keio_Univ-KO002537
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID C028

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$LINK: CAS 58-08-2
CH$LINK: CHEBI 27732
CH$LINK: CHEMPDB CFF
CH$LINK: KEGG C07481
CH$LINK: NIKKAJI J2.330B
CH$LINK: PUBCHEM SID:9684
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020232

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 195
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-1c1dcfab5dc129669de4
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  68.700 24752.5 1
  73.800 881189.0 44
  75.100 227723.0 11
  81.000 153465.5 8
  99.000 84158.5 4
  100.700 29703.0 1
  101.800 34653.5 2
  105.000 589109.5 30
  113.000 69307.0 3
  115.100 14851.5 1
  117.800 29703.0 1
  121.300 138614.0 7
  122.300 44554.5 2
  130.900 44554.5 2
  135.100 767327.5 39
  136.400 24752.5 1
  137.100 34653.5 2
  137.800 79208.0 4
  149.300 29703.0 1
  163.300 475248.0 24
  174.300 24752.5 1
  177.300 133663.5 7
  178.200 698020.5 35
  195.200 19841604.0 999
//