MassBank Record: MSBNK-Washington_State_Univ-BML00524
ACCESSION: MSBNK-Washington_State_Univ-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
//