ACCESSION: BML00524
RECORD_TITLE: Digoxigenin; LC-ESI-QTOF; MS2; CE 10 ev; [M+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 0.848

CH$NAME: Digoxigenin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₃₄O₅
CH$EXACT_MASS: 390.240624
CH$SMILES: C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O
CH$IUPAC: InChI=1S/C23H34O5/c1-21-7-5-15(24)10-14(21)3-4-17-18(21)11-19(25)22(2)16(6-8-23(17,22)27)13-9-20(26)28-12-13/h9,14-19,24-25,27H,3-8,10-12H2,1-2H3/t14-,15+,16-,17-,18+,19-,21+,22+,23+/m1/s1
CH$LINK: CAS 1672-46-4
CH$LINK: CHEMSPIDER 14728
CH$LINK: PUBCHEM CID:15478
CH$LINK: INCHIKEY SHIBSTMRCDJXLN-KCZCNTNESA-N
CH$LINK: COMPTOX DTXSID6051778

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 POSITIVE
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 6.251
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 355
MS$FOCUSED_ION: PRECURSOR_M/Z 391.2479
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0109000000-d029e288691f96cf1f52
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  147.118 26 52
  153.0561 55 110
  155.0705 51 102
  161.1332 46 92
  189.1657 23 46
  201.1639 48 96
  209.1219 28 56
  291.2124 25 50
  309.2055 32 64
  309.2194 29 58
  319.2084 21 42
  337.2138 268 538
  355.2229 498 999
  355.2831 41 82
  373.2329 184 369
//

Formula		m/z