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MassBank Record: BML01164

Digitoxin; LC-ESI-QTOF; MS2; CE 10 ev; [M+CH3COOH-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01164
RECORD_TITLE: Digitoxin; LC-ESI-QTOF; MS2; CE 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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$FOCUSED_ION: BASE_PEAK 823
MS$FOCUSED_ION: PRECURSOR_M/Z 823.4480
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-00di-0000000290-a3db66e2f10824c15af3
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  189.0922 22 1
  228.2991 20 1
  393.447 49 3
  397.9505 45 3
  404.3474 41 3
  502.1236 20 1
  503.302 33 2
  530.8402 42 3
  633.3588 77 5
  763.3589 21 1
  763.4235 2742 182
  763.5185 128 8
  763.5559 49 3
  763.5992 40 3
  763.6506 59 4
  763.6887 39 3
  763.7848 44 3
  763.9402 208 14
  764.0027 32 2
  764.0683 37 2
  764.1429 31 2
  764.1968 40 3
  764.2677 33 2
  764.3278 30 2
  764.4151 70 5
  764.4814 48 3
  764.5557 34 2
  764.6117 30 2
  764.8197 30 2
  764.8519 29 2
  764.9246 21 1
  764.9594 25 2
  765.0282 28 2
  765.1305 38 3
  765.195 26 2
  765.2852 33 2
  765.4932 24 2
  766.1212 30 2
  793.4261 286 19
  793.5043 37 2
  793.5663 21 1
  793.9164 102 7
  793.9743 32 2
  823.1749 26 2
  823.237 71 5
  823.4461 15059 999
//

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