MassBank Record: WA000564



 Digoxin; LC-ESI-Q; MS; POS; 15 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 20830-75-5
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 13.810 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //