ACCESSION: MSBNK-Waters-WA000568
RECORD_TITLE: Digitoxin; LC-ESI-Q; MS; POS; 15 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Digitoxin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₁H₆₄O₁₃
CH$EXACT_MASS: 764.43469
CH$SMILES: O(C1)C(=O)C=C1C(C8)C(C)(C7)C(C8)(C([H])(C6(C7)[H])CCC(C6(C)2)([H])CC(OC(C3)OC(C)C(OC(C4)OC(C)C(OC(C5)OC(C)C(C(O)5)O)C(O)4)C(O)3)CC2)O
CH$IUPAC: InChI=1S/C41H64O13/c1-20-36(46)29(42)16-34(49-20)53-38-22(3)51-35(18-31(38)44)54-37-21(2)50-33(17-30(37)43)52-25-8-11-39(4)24(15-25)6-7-28-27(39)9-12-40(5)26(10-13-41(28,40)47)23-14-32(45)48-19-23/h14,20-22,24-31,33-38,42-44,46-47H,6-13,15-19H2,1-5H3/t20-,21-,22-,24-,25+,26-,27+,28-,29+,30+,31+,33+,34+,35+,36-,37-,38-,39+,40-,41+/m1/s1
CH$LINK: CAS 71-63-6
CH$LINK: INCHIKEY WDJUZGPOPHTGOT-XUDUSOBPSA-N
CH$LINK: COMPTOX DTXSID0022933

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 16.480 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 15 V

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

PK$SPLASH: splash10-001i-0000000900-ad720abb502db6a6e4a7
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  131 43 43
  158 8 8
  207 8 8
  225 20 20
  249 8 8
  373 8 8
  375 12 12
  408 16 16
  487 8 8
  488 8 8
  505 24 24
  617 39 39
  618 12 12
  635 94 94
  636 16 16
  637 12 12
  676 16 16
  747 106 106
  748 24 24
  764 8 8
  765 27 27
  782 999 999
  783 435 435
  784 78 78
  785 20 20
  787 16 16
  803 16 16
  806 8 8
  810 12 12
  833 16 16
  834 8 8
//