MassBank Record: WA002514



 Digitoxigenine; LC-ESI-Q; MS; POS; 30 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA002514
RECORD_TITLE: Digitoxigenine; LC-ESI-Q; MS; POS; 30 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$NAME: Digitoxigenine CH$COMPOUND_CLASS: N/A CH$FORMULA: C23H34O4 CH$EXACT_MASS: 374.24571 CH$SMILES: O=C(O5)C=C(C5)C(C4)C(C)(C3)C(O)(C4)C([H])(C1)C([H])(C3)C(C)(C2)C([H])(CC(O)C2)C1 CH$IUPAC: InChI=1S/C23H34O4/c1-21-8-5-16(24)12-15(21)3-4-19-18(21)6-9-22(2)17(7-10-23(19,22)26)14-11-20(25)27-13-14/h11,15-19,24,26H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,19-,21+,22-,23+/m1/s1 CH$LINK: CAS 143-62-4
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 15.950 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 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-002r-0009000000-aa317a4ea1d651a4c4cd PK$NUM_PEAK: 33 PK$PEAK: m/z int. rel.int. 107 39 39 121 43 43 135 129 129 136 12 12 149 12 12 187 20 20 189 12 12 201 16 16 203 16 16 205 27 27 215 16 16 219 16 16 231 43 43 240 24 24 257 27 27 279 20 20 293 59 59 294 12 12 311 27 27 321 67 67 322 12 12 339 999 999 340 251 251 341 35 35 357 165 165 358 39 39 375 631 631 376 165 165 377 20 20 392 110 110 393 24 24 397 94 94 398 27 27 //