MassBank Record: WA001673



 Digoxigenin; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001673
RECORD_TITLE: Digoxigenin; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Digoxigenin CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H34O5 CH$EXACT_MASS: 390.24062 CH$SMILES: O=C(O5)C=C(C5)C(C4)C(C)(C(O)3)C(O)(C4)C([H])(C1)C([H])(C3)C(C)(C2)C([H])(CC(O)C2)C1 CH$IUPAC: InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1 CH$LINK: CAS 1672-46-4
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 12.620 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4r-0419100000-348f744856a4cd60b902 PK$NUM_PEAK: 104 PK$PEAK: m/z int. rel.int. 102 16 16 103 8 8 104 24 24 105 31 31 107 55 55 109 55 55 111 8 8 114 8 8 117 8 8 119 24 24 121 35 35 122 78 78 123 12 12 125 27 27 131 20 20 133 39 39 135 24 24 139 8 8 143 12 12 145 31 31 147 86 86 149 31 31 151 8 8 153 223 223 155 227 227 156 8 8 157 8 8 159 47 47 161 149 149 162 8 8 163 43 43 167 20 20 169 12 12 171 8 8 173 16 16 175 27 27 177 12 12 179 8 8 181 16 16 183 8 8 185 16 16 187 43 43 189 98 98 190 8 8 191 8 8 193 8 8 195 12 12 197 12 12 199 27 27 201 102 102 202 12 12 203 16 16 205 8 8 207 12 12 209 16 16 211 16 16 213 35 35 215 35 35 227 20 20 229 27 27 231 20 20 233 8 8 235 8 8 241 16 16 243 27 27 247 12 12 253 16 16 255 16 16 267 8 8 271 8 8 277 31 31 281 12 12 285 8 8 291 59 59 292 12 12 293 20 20 295 12 12 309 106 106 310 16 16 311 8 8 319 59 59 320 12 12 327 12 12 337 874 874 338 180 180 339 8 8 355 999 999 356 219 219 357 16 16 373 309 309 374 59 59 391 498 498 392 114 114 393 12 12 408 47 47 409 8 8 413 59 59 414 12 12 429 149 149 430 35 35 431 16 16 432 59 59 433 8 8 454 20 20 //