ACCESSION: MSBNK-Waters-WA000567
RECORD_TITLE: Digitoxin; 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$NAME: Digitoxin
CH$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 30 V

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

PK$SPLASH: splash10-001c-0264319700-7449f66ed0929d4d3079
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
  109 8 8
  111 8 8
  113 215 215
  115 24 24
  122 8 8
  127 8 8
  131 157 157
  132 20 20
  147 51 51
  149 8 8
  155 8 8
  158 16 16
  188 16 16
  207 12 12
  225 161 161
  226 12 12
  227 8 8
  243 999 999
  244 20 20
  245 12 12
  257 8 8
  261 59 59
  277 55 55
  278 39 39
  288 12 12
  319 8 8
  323 20 20
  337 8 8
  355 16 16
  357 16 16
  373 161 161
  374 16 16
  375 494 494
  376 71 71
  378 12 12
  391 27 27
  392 20 20
  408 215 215
  409 20 20
  410 8 8
  416 98 98
  417 24 24
  419 20 20
  469 8 8
  487 235 235
  488 71 71
  489 12 12
  505 259 259
  506 51 51
  507 8 8
  522 12 12
  546 31 31
  547 12 12
  599 12 12
  617 227 227
  618 31 31
  619 8 8
  635 901 901
  636 321 321
  637 47 47
  638 8 8
  676 180 180
  677 71 71
  678 8 8
  747 282 282
  748 86 86
  750 20 20
  765 43 43
  766 20 20
  782 619 619
  783 290 290
  784 51 51
  787 63 63
  788 16 16
  796 8 8
  797 12 12
  803 31 31
  804 12 12
  806 16 16
  807 12 12
  810 31 31
  811 8 8
  833 47 47
  834 12 12
  865 8 8
//