MassBank Record: FIO00571

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Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV

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

ACCESSION: FIO00571
RECORD_TITLE: Caffeine; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV
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_40eV.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 40 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$FOCUSED_ION: BASE_PEAK 138.066300
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-01w0-0900000000-88cd919e5f37c53adf12
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  81.0419 177.64700317382812 13.0
  82.0505 136.0 10.0
  83.0587 1757.4100341796875 132.0
  97.037 174.35299682617188 13.0
  108.0547 282.3529968261719 21.0
  109.04 1957.6500244140625 148.0
  110.0714 6929.64990234375 522.0
  111.0566 597.4119873046875 45.0
  111.0747 345.4119873046875 26.0
  123.0429 11804.2001953125 889.0
  124.0454 643.7650146484375 49.0
  135.0671 262.8240051269531 20.0
  136.0505 345.4119873046875 26.0
  138.0663 13257.599609375 999.0
  139.0693 859.2940063476562 65.0
  151.0614 140.0 11.0
  154.0608 182.35299682617188 14.0
  195.0867 413.4119873046875 31.0
//