MassBank Record: KO002538



 Caffeine; LC-ESI-QQ; MS2; CE:20 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002538
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 195 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0002-0900000000-fe8fd0aa7989e70bba69 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 68.400 29703.0 3 73.000 19802.0 2 74.200 603961.0 70 74.900 183168.5 21 81.000 168317.0 20 88.100 39604.0 5 89.000 34653.5 4 96.800 29703.0 3 98.900 148515.0 17 101.700 54455.5 6 104.600 29703.0 3 105.100 64356.5 7 106.300 19802.0 2 110.000 118812.0 14 110.900 14851.5 2 115.500 29703.0 3 121.400 84158.5 10 123.000 29703.0 3 135.200 44554.5 5 137.900 2153467.5 250 163.100 257426.0 30 177.700 34653.5 4 178.500 128713.0 15 195.200 8589117.5 999 //