MassBank Record: KO002540



 Caffeine; LC-ESI-QQ; MS2; CE:40 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

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: 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. 42.200 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 //