MassBank Record: OUF00133



 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) \n

ACCESSION: OUF00133
RECORD_TITLE: Caffeine; GC-EI-TOF; MS; n TMS; RT:724.344 sec
DATE: 2016.01.19 (2010.05.20, 2013.04.24)
AUTHORS: Tsujimoto Yengineering department, Osaka Univ., Tsugawa Hengineering department, Osaka Univ., Bamba Tengineering department, Osaka Univ., Fukusaki Eengineering department, Osaka Univ., 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$LINK: PUBCHEM 2519 CH$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 //

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