MassBank Record: KO002540

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Caffeine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: COMPTOX DTXSID0020232
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: KEGG C07481
CH$LINK: NIKKAJI J2.330B
CH$LINK: PUBCHEM SID:9684

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.
  42.2 143564.0 216.0
  56.0 94059.5 142.0
  57.0 39604.0 60.0
  66.8 39604.0 60.0
  68.8 316832.0 477.0
  74.0 128713.0 194.0
  74.7 64356.5 97.0
  77.2 44554.5 67.0
  78.7 24752.5 37.0
  81.2 138614.0 209.0
  81.4 14851.5 22.0
  83.3 643565.0 969.0
  92.7 19802.0 30.0
  95.4 44554.5 67.0
  99.0 24752.5 37.0
  104.8 39604.0 60.0
  109.0 158416.0 239.0
  110.2 663367.0 999.0
  111.0 59406.0 89.0
  123.1 292080.0 440.0
  135.0 39604.0 60.0
  138.0 509902.0 768.0
//