ACCESSION: MSBNK-Waters-WA000564
RECORD_TITLE: Digoxin; 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$NAME: Digoxin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄₁H₆₄O₁₄
CH$EXACT_MASS: 780.42961
CH$SMILES: C(OC(C8)OC(C)C(C(O)8)OC(C6)OC(C)C(OC(C7)OC(C)C(C(O)7)O)C(O)6)(C5)CCC(C4([H])5)(C([H])(C3(CC4)[H])CC(O)C(C23O)(C)C(CC2)C(C1)=CC(=O)O1)C
CH$IUPAC: InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23-,24+,25-,26-,27+,28+,29+,30+,31-,33+,34+,35+,36-,37-,38-,39+,40+,41+/m1/s1
CH$LINK: CAS 20830-75-5
CH$LINK: INCHIKEY LTMHDMANZUZIPE-PUGKRICDSA-N
CH$LINK: COMPTOX DTXSID5022934

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 13.810 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$SPLASH: splash10-0002-0100000910-2b5d46b097770679886b
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  103 8 8
  105 12 12
  110 12 12
  114 8 8
  115 12 12
  118 35 35
  126 8 8
  131 8 8
  135 12 12
  143 8 8
  144 8 8
  145 20 20
  152 8 8
  157 8 8
  165 8 8
  172 12 12
  173 16 16
  181 12 12
  185 12 12
  193 8 8
  195 20 20
  203 20 20
  207 8 8
  209 20 20
  224 20 20
  239 20 20
  242 16 16
  251 16 16
  253 8 8
  309 8 8
  310 8 8
  356 8 8
  367 31 31
  368 8 8
  384 67 67
  385 8 8
  389 12 12
  391 12 12
  408 8 8
  521 12 12
  633 12 12
  651 16 16
  652 47 47
  669 8 8
  763 59 59
  780 8 8
  781 141 141
  782 39 39
  783 31 31
  785 8 8
  798 999 999
  799 309 309
  800 35 35
  803 51 51
  822 27 27
  823 16 16
  826 39 39
  827 8 8
  841 8 8
  849 39 39
//