ACCESSION: MSBNK-Waters-WA000566
RECORD_TITLE: Digitoxin; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-01tl-0955222000-da856020b77d086dc699
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
  101 67 67
  109 20 20
  111 24 24
  113 999 999
  114 51 51
  122 63 63
  129 16 16
  131 572 572
  132 12 12
  143 12 12
  147 165 165
  148 24 24
  149 16 16
  157 8 8
  165 12 12
  188 31 31
  191 8 8
  207 39 39
  225 172 172
  226 8 8
  243 889 889
  244 59 59
  245 8 8
  259 12 12
  261 63 63
  269 8 8
  277 31 31
  278 16 16
  287 8 8
  337 8 8
  339 39 39
  340 8 8
  355 12 12
  357 47 47
  358 12 12
  373 71 71
  375 870 870
  376 196 196
  377 16 16
  392 12 12
  398 12 12
  408 86 86
  409 8 8
  416 180 180
  417 27 27
  469 35 35
  470 12 12
  487 251 251
  488 35 35
  489 8 8
  505 415 415
  506 82 82
  507 8 8
  522 20 20
  523 8 8
  528 8 8
  546 82 82
  547 12 12
  617 39 39
  618 20 20
  635 372 372
  636 90 90
  637 31 31
  676 47 47
  677 31 31
  747 24 24
  748 16 16
  782 47 47
  783 12 12
  785 8 8
  787 74 74
  788 24 24
  789 8 8
  803 47 47
  804 8 8
  805 16 16
  810 27 27
  833 8 8
//