ACCESSION: MSBNK-Keio_Univ-KO002539
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-000i-1900000000-dd8e35226d0704aa657d
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  44.700 19802.0 5
  56.900 59406.0 15
  68.900 247525.0 61
  73.900 425743.0 104
  75.100 64356.5 16
  80.600 69307.0 17
  83.100 282178.5 69
  87.800 19802.0 5
  96.800 29703.0 7
  97.400 9901.0 2
  99.000 59406.0 15
  106.300 24752.5 6
  108.900 143564.5 35
  110.100 1450496.5 356
  111.100 84158.5 21
  120.000 19802.0 5
  121.800 59406.0 15
  123.000 99010.0 24
  134.900 29703.0 7
  135.600 24752.5 6
  138.100 4074261.5 999
  163.000 108911.0 27
  195.200 950496.0 233
//