MassBank Record: KO002537



 Caffeine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002537
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (2007.07.07, 2011.05.10)
AUTHORS: Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V
MS$FOCUSED_ION: PRECURSOR_M/Z 195 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0900000000-1c1dcfab5dc129669de4 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 68.700 24752.5 1 73.800 881189.0 44 75.100 227723.0 11 81.000 153465.5 8 99.000 84158.5 4 100.700 29703.0 1 101.800 34653.5 2 105.000 589109.5 30 113.000 69307.0 3 115.100 14851.5 1 117.800 29703.0 1 121.300 138614.0 7 122.300 44554.5 2 130.900 44554.5 2 135.100 767327.5 39 136.400 24752.5 1 137.100 34653.5 2 137.800 79208.0 4 149.300 29703.0 1 163.300 475248.0 24 174.300 24752.5 1 177.300 133663.5 7 178.200 698020.5 35 195.200 19841604.0 999 //

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