MassBank Record: BML01173

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

Mass Spectrum
Chemical Structure
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ACCESSION: BML01173
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$FOCUSED_ION: BASE_PEAK 763
MS$FOCUSED_ION: PRECURSOR_M/Z 823.4480
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-03k9-0000000940-c194bf5ad769df8e0fc1
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
  105.8941 21 2
  111.047 39 4
  113.7934 25 2
  138.8302 21 2
  153.1233 33 3
  205.2237 27 2
  212.805 29 3
  230.6787 22 2
  357.939 26 2
  361.0787 37 3
  366.2 56 5
  433.5753 27 2
  495.2316 25 2
  503.2961 120 11
  545.016 23 2
  580.4368 21 2
  633.3661 473 43
  633.405 44 4
  633.44 60 5
  634.3509 26 2
  659.2314 39 4
  745.4171 52 5
  763.3201 22 2
  763.4236 10924 999
  763.5984 220 20
  763.6519 161 15
  763.7038 38 3
  763.7611 113 10
  763.9055 152 14
  764.0035 80 7
  764.0475 38 3
  764.1204 115 11
  764.1848 36 3
  764.2286 54 5
  764.2926 52 5
  764.4136 234 21
  764.4555 54 5
  764.5164 69 6
  764.5847 101 9
  764.645 59 5
  764.7106 74 7
  764.7701 88 8
  764.8481 61 6
  764.934 102 9
  764.9924 35 3
  765.0391 38 3
  765.1002 95 9
  765.179 95 9
  765.2578 51 5
  765.2949 23 2
  765.3389 68 6
  765.3966 76 7
  765.4777 56 5
  765.5696 46 4
  765.6102 29 3
  765.6723 28 3
  765.7284 46 4
  765.796 27 2
  765.845 28 3
  765.8996 43 4
  766.0421 45 4
  766.2279 38 3
  766.3504 27 2
  766.4604 20 2
  766.504 22 2
  766.5744 38 3
  766.6379 27 2
  766.6888 24 2
  766.7966 32 3
  767.6867 29 3
  823.3144 32 3
  823.4456 7359 673
//