MassBank Record: KO002539

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Caffeine; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO002539
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:30 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: COMPTOX DTXSID0020232
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$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 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.
  44.7 19802.0 5.0
  56.9 59406.0 15.0
  68.9 247525.0 61.0
  73.9 425743.0 104.0
  75.1 64356.5 16.0
  80.6 69307.0 17.0
  83.1 282178.0 69.0
  87.8 19802.0 5.0
  96.8 29703.0 7.0
  97.4 9901.0 2.0
  99.0 59406.0 15.0
  106.3 24752.5 6.0
  108.9 143564.0 35.0
  110.1 1450500.0 356.0
  111.1 84158.5 21.0
  120.0 19802.0 5.0
  121.8 59406.0 15.0
  123.0 99010.0 24.0
  134.9 29703.0 7.0
  135.6 24752.5 6.0
  138.1 4074260.0 999.0
  163.0 108911.0 27.0
  195.2 950496.0 233.0
//