MassBank Record: KZ000113



 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: KZ000113
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_05427_P000102

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$LINK: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_INDEX 0.0000 AC$CHROMATOGRAPHY: RETENTION_TIME 1058.81 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: splash10-0536-2900000000-8cdcd005b2e7622a02a3 PK$NUM_PEAK: 54 PK$PEAK: m/z int. rel.int. 82 574 574 83 66 66 84 4 4 91 1 1 92 6 6 93 20 20 94 97 97 95 29 29 96 14 14 97 32 32 98 1 1 106 3 3 107 11 11 108 77 77 109 999 999 110 142 142 111 23 23 112 1 1 117 3 3 120 6 6 121 6 6 122 27 27 123 12 12 124 14 14 125 1 1 129 1 1 132 3 3 133 2 2 134 2 2 135 9 9 136 81 81 137 115 115 138 44 44 139 4 4 140 1 1 147 1 1 148 1 1 149 11 11 150 21 21 151 6 6 152 9 9 161 1 1 163 3 3 164 7 7 165 82 82 166 16 16 167 1 1 179 2 2 192 1 1 193 188 188 194 919 919 195 94 94 196 8 8 197 1 1 //