MassBank Record: WA000949



 Caffeine; LC-ESI-Q; MS; POS; 75 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000949
RECORD_TITLE: Caffeine; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (2007.08.01, 2011.05.06)
AUTHORS: , Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Caffeine CH$COMPOUND_CLASS: N/A 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: INCHIKEY RYYVLZVUVIJVGH-UHFFFAOYSA-N
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: RETENTION_TIME 10.100 min AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-01w0-0900000000-085c020890f052474960 PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 101 8 8 103 16 16 107 31 31 108 165 165 109 215 215 110 999 999 111 98 98 113 8 8 118 12 12 121 27 27 122 16 16 123 932 932 124 51 51 126 16 16 129 8 8 131 12 12 133 8 8 134 16 16 135 106 106 136 27 27 138 956 956 139 59 59 141 16 16 149 8 8 150 12 12 151 59 59 153 8 8 154 16 16 156 8 8 161 12 12 164 16 16 168 8 8 169 8 8 179 39 39 180 27 27 181 8 8 186 8 8 195 35 35 234 12 12 423 31 31 430 8 8 628 8 8 //