ACCESSION: MSBNK-Washington_State_Univ-BML00166
RECORD_TITLE: 6a,12a-Didehydroamorphigenin; 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 1.281

CH$NAME: 6a,12a-Didehydroamorphigenin
CH$NAME: 2-(2-hydroxy-1-methyleneethyl)-8,9-dimethoxy-1,2-dihydro-12H-chromeno[3,4-b]fu rano[2,3-h]chromen-6-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₀O₇
CH$EXACT_MASS: 408.120903
CH$SMILES: COC1=C(C=C2C(=C1)C3=C(CO2)OC4=C(C3=O)C=CC5=C4CC(O5)C(=C)CO)OC
CH$IUPAC: InChI=1S/C23H20O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,24H,1,7,9-10H2,2-3H3
CH$LINK: CHEMSPIDER 3635401
CH$LINK: PUBCHEM CID:4435675
CH$LINK: INCHIKEY ZHDJHNSKUYZDCF-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 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 9.452
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 409
MS$FOCUSED_ION: PRECURSOR_M/Z 409.1282
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0001900000-f28b57a56b65bb4e3e4e
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  349.0998 26 19
  363.1044 38 28
  377.0976 82 60
  378.1116 39 28
  408.1245 25 18
  409.1257 1374 999
//