ACCESSION: MSBNK-Waters-WA001676
RECORD_TITLE: Digoxigenin; LC-ESI-Q; MS; NEG; 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 NEGATIVE
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$SPLASH: splash10-000i-0000900000-aa5ce3e21fff87aa73de
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  113 8 8
  117 12 12
  129 24 24
  171 20 20
  371 16 16
  389 55 55
  390 8 8
  407 12 12
  425 243 243
  426 43 43
  427 71 71
  428 8 8
  435 999 999
  436 290 290
  437 24 24
  438 8 8
  452 227 227
  453 27 27
//