ACCESSION: MSBNK-Waters-WA000565
RECORD_TITLE: Digitoxin; LC-ESI-Q; MS; POS; 60 V, 90 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 60 V, 90 V

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

PK$SPLASH: splash10-03di-0901000000-b69679185e5996362824
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  107 12 12
  109 8 8
  111 51 51
  113 999 999
  114 31 31
  115 16 16
  121 12 12
  122 27 27
  125 16 16
  128 8 8
  129 8 8
  131 498 498
  132 16 16
  135 16 16
  138 8 8
  147 51 51
  149 8 8
  154 8 8
  157 8 8
  184 8 8
  188 8 8
  215 12 12
  225 16 16
  243 63 63
  279 12 12
  293 16 16
  321 16 16
  339 129 129
  340 20 20
  357 51 51
  358 8 8
  373 8 8
  375 125 125
  376 20 20
  398 8 8
  416 24 24
  451 8 8
  469 12 12
  487 31 31
  488 8 8
  505 31 31
  506 8 8
  635 24 24
  787 94 94
  788 35 35
  789 12 12
  803 20 20
//