MassBank Record: WA000948



 Caffeine; LC-ESI-Q; MS; POS; 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000948
RECORD_TITLE: Caffeine; LC-ESI-Q; MS; POS; 90 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 CH$LINK: COMPTOX DTXSID0020232
AC$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 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00di-0910000000-ac8e48f264c5462704c9 PK$NUM_PEAK: 107 PK$PEAK: m/z int. rel.int. 101 43 43 105 27 27 106 43 43 108 294 294 109 153 153 110 333 333 111 27 27 113 47 47 116 24 24 120 27 27 121 16 16 122 27 27 123 999 999 124 71 71 125 39 39 132 8 8 133 51 51 135 196 196 136 16 16 138 141 141 144 20 20 145 8 8 148 16 16 150 71 71 151 59 59 152 8 8 153 20 20 154 55 55 157 8 8 158 8 8 160 12 12 161 8 8 162 8 8 164 35 35 165 24 24 166 8 8 167 16 16 168 20 20 171 12 12 176 8 8 179 35 35 181 16 16 184 12 12 188 8 8 190 8 8 192 8 8 194 12 12 195 43 43 202 12 12 203 12 12 205 31 31 207 8 8 208 8 8 214 20 20 217 12 12 218 20 20 220 20 20 221 12 12 222 20 20 227 8 8 228 16 16 231 20 20 234 20 20 241 8 8 246 8 8 248 8 8 249 12 12 252 12 12 253 20 20 260 20 20 265 8 8 268 12 12 270 20 20 271 20 20 281 20 20 282 8 8 283 27 27 293 8 8 299 8 8 309 12 12 311 8 8 313 12 12 316 12 12 317 31 31 319 8 8 322 8 8 341 16 16 344 8 8 346 20 20 353 8 8 368 8 8 377 8 8 389 12 12 394 12 12 401 8 8 407 8 8 423 20 20 426 8 8 470 8 8 472 12 12 479 8 8 480 8 8 490 8 8 525 12 12 558 8 8 619 8 8 636 8 8 //

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