ACCESSION: MSBNK-Osaka_Univ-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: KEGG C07481 D00528
CH$LINK: PUBCHEM CID:2519
CH$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0020232

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 1 1
  88 1 1
  92 6 6
  93 20 20
  94 93 93
  95 30 30
  96 16 16
  97 39 39
  98 2 2
  106 4 4
  107 12 12
  108 70 70
  109 997 997
  110 129 129
  111 24 24
  112 2 2
  120 6 6
  121 6 6
  122 23 23
  123 11 11
  124 15 15
  125 2 2
  126 1 1
  132 2 2
  133 1 1
  134 2 2
  135 10 10
  136 77 77
  137 96 96
  138 36 36
  139 4 4
  140 2 2
  148 2 2
  149 11 11
  150 19 19
  151 6 6
  152 10 10
  153 1 1
  163 4 4
  164 8 8
  165 75 75
  166 18 18
  167 1 1
  176 1 1
  179 3 3
  192 1 1
  193 185 185
  194 999 999
  195 106 106
  196 10 10
//