MassBank Record: KO002539



 Caffeine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO002539
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 195 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-000i-1900000000-dd8e35226d0704aa657d PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 44.700 19802.0 5 56.900 59406.0 15 68.900 247525.0 61 73.900 425743.0 104 75.100 64356.5 16 80.600 69307.0 17 83.100 282178.5 69 87.800 19802.0 5 96.800 29703.0 7 97.400 9901.0 2 99.000 59406.0 15 106.300 24752.5 6 108.900 143564.5 35 110.100 1450496.5 356 111.100 84158.5 21 120.000 19802.0 5 121.800 59406.0 15 123.000 99010.0 24 134.900 29703.0 7 135.600 24752.5 6 138.100 4074261.5 999 163.000 108911.0 27 195.200 950496.0 233 //

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