ACCESSION: MSBNK-Keio_Univ-KO002541
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-001l-9100000000-6d428a5571beb0e3fed4
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  42.100 133663.5 627
  57.000 49505.0 232
  68.200 64356.5 302
  68.900 69307.0 325
  73.800 34653.5 163
  78.700 29703.0 139
  80.900 74257.5 348
  83.200 212871.5 999
  90.900 34653.5 163
  91.800 29703.0 139
  94.900 49505.0 232
  108.100 44554.5 209
  109.200 44554.5 209
  110.100 49505.0 232
//