ACCESSION: MSBNK-Washington_State_Univ-BML00118
RECORD_TITLE: 7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl acetate; LC-ESI-QTOF; MS2; CE 20 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 1.193

CH$NAME: 7-acetyloxy-2-(3,4-diacetyloxyphenyl)-4-oxochromen-5-yl acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₁₈O₁₀
CH$EXACT_MASS: 454.089997
CH$SMILES: CC(=O)OC1=C(C=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)OC(=O)C)OC(=O)C)OC(=O)C
CH$IUPAC: InChI=1S/C23H18O10/c1-11(24)29-16-8-21(32-14(4)27)23-17(28)10-19(33-22(23)9-16)15-5-6-18(30-12(2)25)20(7-15)31-13(3)26/h5-10H,1-4H3
CH$LINK: CAS 1061-93-4
CH$LINK: CHEMSPIDER 119732
CH$LINK: PUBCHEM CID:135952
CH$LINK: INCHIKEY MABQMQKDSPCURQ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10147511

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 8.738
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 371
MS$FOCUSED_ION: PRECURSOR_M/Z 455.0973
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00fr-0009100000-6ea66d396dd84de27871
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  287.0595 38 75
  329.063 357 706
  329.1253 21 42
  371.0737 505 999
  371.1265 29 57
  413.0766 31 61
  413.0998 74 146
//