MassBank Record: BML01182

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Digitoxin; LC-ESI-QTOF; MS2; CE 20 ev; [M+CH3COOH-H]-

Mass Spectrum
Chemical Structure
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ACCESSION: BML01182
RECORD_TITLE: Digitoxin; LC-ESI-QTOF; MS2; CE 20 ev; [M+CH3COOH-H]-
DATE: 2016.01.19 (Created 2012.10.26)
AUTHORS: Cuthbertson DJ, Johnson SR, Lange BM, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 1.470

CH$NAME: Digitoxin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C41H64O13
CH$EXACT_MASS: 764.434692
CH$SMILES: CC1C(C(CC(O1)OC2C(OC(CC2O)OC3C(OC(CC3O)OC4CCC5(C(C4)CCC6C5CCC7(C6(CCC7C8=CC(=O)OC8)O)C)C)C)C)O)O
CH$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
CH$LINK: CAS 71-63-6
CH$LINK: CHEMSPIDER 2953
CH$LINK: PUBCHEM CID:3061
CH$LINK: INCHIKEY WDJUZGPOPHTGOT-UHFFFAOYSA-N

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
AC$MASS_SPECTROMETRY: SCANNING m/z 100-1000
AC$CHROMATOGRAPHY: COLUMN_NAME Agilent C8 Cartridge Column 2.1X30mm 3.5 micron (guard); Agilent SB-Aq 2.1x50mm 1.8 micron (analytical)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 60 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT linear from 98A/2B at 0 min to 2A/98B at 13 min, hold 6 min at 2A/98B, reequilibration 98A/2B (5 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.6 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.830
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 633
MS$FOCUSED_ION: PRECURSOR_M/Z 823.4480
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0gx0-0100058900-a5ae6d4920750830aa97
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  111.0451 190 99
  129.0542 129 67
  217.0055 80 42
  350.0394 21 11
  373.2494 55 29
  459.3181 40 21
  503.2223 27 14
  503.2989 1269 661
  503.4018 55 29
  503.7515 29 15
  503.9657 25 13
  504.2966 42 22
  615.356 183 95
  633.3598 1918 999
  633.4839 69 36
  633.5917 26 14
  633.6614 28 15
  633.7449 23 12
  633.7914 22 11
  634.1146 22 11
  634.2352 30 16
  634.3358 29 15
  634.3675 26 14
  634.4113 38 20
  634.8432 26 14
  727.3801 27 14
  745.4036 195 102
  745.4578 66 34
  745.4978 23 12
  763.4214 1832 954
  763.5377 63 33
  763.6027 32 17
  763.6772 25 13
  763.7994 30 16
  763.8766 24 13
  763.9217 21 11
  764.0046 43 22
  764.2029 24 13
  764.2637 31 16
  764.4413 95 49
  764.5529 22 11
  764.6491 27 14
  764.7202 21 11
//