MassBank Record: KO002537

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Caffeine; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

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

ACCESSION: KO002537
RECORD_TITLE: Caffeine; LC-ESI-QQ; MS2; CE:10 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 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.
  68.7 24752.5 1.0
  73.8 881189.0 44.0
  75.1 227723.0 11.0
  81.0 153466.0 8.0
  99.0 84158.5 4.0
  100.7 29703.0 1.0
  101.8 34653.5 2.0
  105.0 589110.0 30.0
  113.0 69307.0 3.0
  115.1 14851.5 1.0
  117.8 29703.0 1.0
  121.3 138614.0 7.0
  122.3 44554.5 2.0
  130.9 44554.5 2.0
  135.1 767328.0 39.0
  136.4 24752.5 1.0
  137.1 34653.5 2.0
  137.8 79208.0 4.0
  149.3 29703.0 1.0
  163.3 475248.0 24.0
  174.3 24752.5 1.0
  177.3 133664.0 7.0
  178.2 698020.0 35.0
  195.2 1.98416E7 999.0
//