ACCESSION: MSBNK-Keio_Univ-KO002540
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-01x9-9800000000-9e04f1fb471150acc039
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  42.200 143564.5 216
  56.000 94059.5 142
  57.000 39604.0 60
  66.800 39604.0 60
  68.800 316832.0 477
  74.000 128713.0 194
  74.700 64356.5 97
  77.200 44554.5 67
  78.700 24752.5 37
  81.200 138614.0 209
  81.400 14851.5 22
  83.300 643565.0 969
  92.700 19802.0 30
  95.400 44554.5 67
  99.000 24752.5 37
  104.800 39604.0 60
  109.000 158416.0 239
  110.200 663367.0 999
  111.000 59406.0 89
  123.100 292079.5 440
  135.000 39604.0 60
  138.000 509901.5 768
//