MassBank Record: OUF00133

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Caffeine; GC-EI-TOF; MS; n TMS; RT:724.344 sec

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

ACCESSION: OUF00133
RECORD_TITLE: Caffeine; GC-EI-TOF; MS; n TMS; RT:724.344 sec
DATE: 2016.01.19 (Created 2010.05.20, modified 2013.04.24)
AUTHORS: Tsujimoto Y, Tsugawa H, Bamba T, Fukusaki E, engineering department, Osaka Univ.
LICENSE: CC BY-SA
COMMENT: The chemical compound was chemically modified with N-methyl-N-trimethylsilyl-trifluoroacetamide (MSTFA) before GC-MS analysis. When it has two or more functional groups, this modification gave a mixture of the TMS derivatives having different number of TMS groups at different functional groups.

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: CHEBI 27732
CH$LINK: CHEMSPIDER 2424
CH$LINK: COMPTOX DTXSID0020232
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: KEGG C07481 D00528
CH$LINK: PUBCHEM 2519

AC$INSTRUMENT: Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies
AC$INSTRUMENT_TYPE: GC-EI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE: MS
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: HELIUM_FLOW 1 ml/min
AC$MASS_SPECTROMETRY: ION_SOURCE_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 85-500
AC$CHROMATOGRAPHY: COLUMN_NAME CP-SIL 8 CB LOW BLEED/MS
AC$CHROMATOGRAPHY: INJECTION_TEMPERATURE 230 C
AC$CHROMATOGRAPHY: OVEN_TEMPERATURE 80 C (Duration 2 min)-330 C (rate: 15 C/min; Duration 6 min)
AC$CHROMATOGRAPHY: RETENTION_INDEX 1880.243
AC$CHROMATOGRAPHY: RETENTION_TIME 724.344 sec
AC$CHROMATOGRAPHY: TRANSFARLINE_TEMPERATURE 250 C

MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (LECO)

PK$SPLASH: splash10-052f-0900000000-f1084acfddb240696073
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  85.0 1.0 1.0
  88.0 1.0 1.0
  92.0 6.0 6.0
  93.0 20.0 20.0
  94.0 93.0 93.0
  95.0 30.0 30.0
  96.0 16.0 16.0
  97.0 39.0 39.0
  98.0 2.0 2.0
  106.0 4.0 4.0
  107.0 12.0 12.0
  108.0 70.0 70.0
  109.0 997.0 997.0
  110.0 129.0 129.0
  111.0 24.0 24.0
  112.0 2.0 2.0
  120.0 6.0 6.0
  121.0 6.0 6.0
  122.0 23.0 23.0
  123.0 11.0 11.0
  124.0 15.0 15.0
  125.0 2.0 2.0
  126.0 1.0 1.0
  132.0 2.0 2.0
  133.0 1.0 1.0
  134.0 2.0 2.0
  135.0 10.0 10.0
  136.0 77.0 77.0
  137.0 96.0 96.0
  138.0 36.0 36.0
  139.0 4.0 4.0
  140.0 2.0 2.0
  148.0 2.0 2.0
  149.0 11.0 11.0
  150.0 19.0 19.0
  151.0 6.0 6.0
  152.0 10.0 10.0
  153.0 1.0 1.0
  163.0 4.0 4.0
  164.0 8.0 8.0
  165.0 75.0 75.0
  166.0 18.0 18.0
  167.0 1.0 1.0
  176.0 1.0 1.0
  179.0 3.0 3.0
  192.0 1.0 1.0
  193.0 185.0 185.0
  194.0 999.0 999.0
  195.0 106.0 106.0
  196.0 10.0 10.0
//