MassBank Record: KO002541



 Caffeine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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
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 //