ACCESSION: MSBNK-Waters-WA000561
RECORD_TITLE: Digoxin; 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$NAME: Digoxin
CH$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 60 V, 90 V

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

PK$SPLASH: splash10-03e9-0901000000-dbf34bedccf60000fc6d
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  107 8 8
  111 35 35
  113 999 999
  114 31 31
  115 12 12
  122 20 20
  129 12 12
  131 513 513
  132 20 20
  138 8 8
  147 47 47
  153 12 12
  154 8 8
  155 27 27
  163 8 8
  177 8 8
  188 8 8
  189 8 8
  201 12 12
  225 8 8
  243 31 31
  337 74 74
  338 12 12
  355 114 114
  356 20 20
  373 90 90
  374 16 16
  391 51 51
  392 8 8
  414 8 8
  432 8 8
  467 12 12
  485 24 24
  486 8 8
  503 12 12
  521 16 16
  651 16 16
  803 74 74
  804 16 16
  819 12 12
//