MassBank Record: FIO00568

Home Search Record Index Data Privacy Imprint

Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV

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

ACCESSION: FIO00568
RECORD_TITLE: Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 10eV
DATE: 2016.01.19 (Created 2013.03.13)
AUTHORS: Markus Kohlhoff, Natural Product Chemistry Lab (CPqRR/FIOCRUZ, Brazil)
LICENSE: CC BY-NC
COPYRIGHT: (c) Research Center Rene Rachou (FIOCRUZ, Brazil)
COMMENT: [Raw Data] CBA01_Caffeine_pos_10eV.txt

CH$NAME: Caffeine
CH$COMPOUND_CLASS: Natural Product; Alkaloid
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$LINK: COMPTOX DTXSID0020232
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: KEGG C07481
CH$LINK: KNAPSACK C00001492
CH$LINK: NIKKAJI J2.330B
CH$LINK: PUBCHEM 9684

AC$INSTRUMENT: maXis (Bruker Daltonics)
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 4500 V
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: COLLISION_GAS Nitrogen
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 8 l/min
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: NEBULIZER 2.0 bar
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis C18 3um 2.1x150mm
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE RT
AC$CHROMATOGRAPHY: FLOW_GRADIENT 1-100% B in 10min
AC$CHROMATOGRAPHY: FLOW_RATE 200ul/min
AC$CHROMATOGRAPHY: SOLVENT 0.1% formic acid in water (A) and methanol (B)

MS$FOCUSED_ION: BASE_PEAK 195.087700
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0002-0900000000-013ba6bf69c2800dafeb
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  138.0666 5751.14013671875 18.0
  195.0877 323586.0 999.0
  196.0903 26384.599609375 81.0
//