ACCESSION: MSBNK-Waters-WA000563
RECORD_TITLE: Digoxin; 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$NAME: Digoxin
CH$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 30 V

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

PK$SPLASH: splash10-0ue9-0212019820-7ed097bd6d4d4e096fab
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  109 16 16
  113 86 86
  114 8 8
  116 12 12
  122 110 110
  128 12 12
  131 55 55
  147 8 8
  149 12 12
  154 8 8
  160 8 8
  170 8 8
  175 20 20
  177 24 24
  193 12 12
  207 8 8
  214 8 8
  225 39 39
  243 176 176
  244 16 16
  252 8 8
  261 8 8
  277 8 8
  321 8 8
  367 47 47
  369 8 8
  373 51 51
  374 12 12
  391 208 208
  392 24 24
  393 8 8
  408 35 35
  432 24 24
  433 8 8
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  504 39 39
  505 31 31
  521 121 121
  522 35 35
  562 8 8
  633 86 86
  634 27 27
  651 999 999
  652 251 251
  653 86 86
  654 8 8
  692 114 114
  693 55 55
  763 255 255
  764 71 71
  781 513 513
  782 192 192
  783 20 20
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  799 161 161
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  804 16 16
  805 8 8
  812 12 12
  819 59 59
  820 63 63
  821 8 8
  822 71 71
  823 8 8
  824 8 8
  826 27 27
  827 16 16
  849 16 16
  850 8 8
//