ACCESSION: MSBNK-Keio_Univ-KO002538
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-0002-0900000000-fe8fd0aa7989e70bba69
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  68.400 29703.0 3
  73.000 19802.0 2
  74.200 603961.0 70
  74.900 183168.5 21
  81.000 168317.0 20
  88.100 39604.0 5
  89.000 34653.5 4
  96.800 29703.0 3
  98.900 148515.0 17
  101.700 54455.5 6
  104.600 29703.0 3
  105.100 64356.5 7
  106.300 19802.0 2
  110.000 118812.0 14
  110.900 14851.5 2
  115.500 29703.0 3
  121.400 84158.5 10
  123.000 29703.0 3
  135.200 44554.5 5
  137.900 2153467.5 250
  163.100 257426.0 30
  177.700 34653.5 4
  178.500 128713.0 15
  195.200 8589117.5 999
//