ACCESSION: MSBNK-Waters-WA001674
RECORD_TITLE: Digoxigenin; 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: CC BY-NC

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$LINK: CAS 1672-46-4
CH$LINK: INCHIKEY SHIBSTMRCDJXLN-KCZCNTNESA-N
CH$LINK: COMPTOX DTXSID6051778

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 12.620 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 30 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-052f-0009100000-8ae67465f915c45a70dc
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  107 8 8
  110 8 8
  122 90 90
  123 12 12
  125 8 8
  131 12 12
  153 51 51
  155 59 59
  163 8 8
  167 8 8
  189 16 16
  201 16 16
  309 8 8
  321 8 8
  337 196 196
  338 35 35
  355 709 709
  356 149 149
  357 16 16
  373 462 462
  374 114 114
  375 12 12
  391 999 999
  392 243 243
  393 20 20
  408 161 161
  409 39 39
  413 35 35
  414 20 20
  429 168 168
  430 27 27
  431 8 8
  432 78 78
  433 16 16
  454 12 12
//