MassBank Record: KZ000017



 Caffeine; GC-EI-TOF; MS; 0 TMS; BP:109 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KZ000017
RECORD_TITLE: Caffeine; GC-EI-TOF; MS; 0 TMS; BP:109
DATE: 2016.01.19 (2009.03.11, 2011.05.06)
AUTHORS: Ara TKazusa DNA Research Institute, Morishita YKazusa DNA Research Institute, Shibata DKazusa DNA Research Institute, Kazusa DNA Research Institute
LICENSE: CC BY-SA
COMMENT: MassBase peak ID: MDGC1_01444_P000138

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: KEGG C07481 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$CHROMATOGRAPHY: COLUMN_NAME DB-17MS AC$CHROMATOGRAPHY: RETENTION_INDEX 2379.4 AC$CHROMATOGRAPHY: RETENTION_TIME 1063.86 sec
MS$FOCUSED_ION: BASE_PEAK 109 MS$FOCUSED_ION: DERIVATIVE_TYPE 0 TMS MS$DATA_PROCESSING: WHOLE ChromaTOF ver. 2.32 (Leco)
PK$SPLASH: splash10-0536-3900000000-a9e112713ffae6dabdaa PK$NUM_PEAK: 50 PK$PEAK: m/z int. rel.int. 82 763 763 83 82 82 84 5 5 91 1 1 92 5 5 93 17 17 94 83 83 95 26 26 96 13 13 97 29 29 98 1 1 106 3 3 107 12 12 108 77 77 109 999 999 110 130 130 111 21 21 112 1 1 120 5 5 121 4 4 122 21 21 123 9 9 124 11 11 125 1 1 132 1 1 133 1 1 134 2 2 135 7 7 136 63 63 137 85 85 138 32 32 139 3 3 140 1 1 147 1 1 148 1 1 149 8 8 150 14 14 151 4 4 152 7 7 163 2 2 164 5 5 165 61 61 166 13 13 167 1 1 179 2 2 192 1 1 193 190 190 194 895 895 195 89 89 196 7 7 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)