MassBank Record: MT000087

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Caffeine; LC-ESI-IT; MS2; m/z: 195.1; [M+H]+

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

ACCESSION: MT000087
RECORD_TITLE: Caffeine; LC-ESI-IT; MS2; m/z: 195.1; [M+H]+
DATE: 2016.01.19 (Created 2009.08.07, modified 2012.10.30)
AUTHORS: Evans A M, Mitchell M, DeHaven C D, Barrett T, Milgram E, Metabolon Inc.
LICENSE: CC BY-NC-ND
COPYRIGHT: Copyright (C) 2003-2009 Metabolon, Inc.

CH$NAME: Caffeine
CH$COMPOUND_CLASS: Natural Product
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: COMPTOX DTXSID0020232
CH$LINK: HMDB HMDB01847
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: KEGG C07481

AC$INSTRUMENT: LTQ XL, Thermo Finnigan
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 195.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MLIMS VERSION 5

PK$SPLASH: splash10-000i-0900000000-c32a8e70a7c0e7c6b19b
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  69.2 0.20000000298023224 2.0
  110.1 1.7999999523162842 18.0
  111.2 0.20000000298023224 2.0
  122.2 0.20000000298023224 2.0
  138.1 100.0 999.0
  139.1 7.400000095367432 74.0
  151.2 0.699999988079071 7.0
  152.2 0.20000000298023224 2.0
  156.3 0.20000000298023224 2.0
  162.0 0.10000000149011612 1.0
  163.1 0.8999999761581421 9.0
  168.1 0.10000000149011612 1.0
  177.2 0.4000000059604645 4.0
  181.1 0.20000000298023224 2.0
  195.1 11.199999809265137 112.0
  196.2 1.100000023841858 11.0
//