ACCESSION: MSBNK-Washington_State_Univ-BML00165
RECORD_TITLE: 5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate; 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 1.247

CH$NAME: 5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₃H₂₂O₁₀
CH$EXACT_MASS: 458.121297
CH$SMILES: CC(=O)OC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC(=O)C)OC)OC)OC
CH$IUPAC: InChI=1S/C23H22O10/c1-11(24)31-15-9-13(7-8-14(15)27-3)20-23(30-6)19(26)18-16(33-20)10-17(28-4)21(22(18)29-5)32-12(2)25/h7-10H,1-6H3
CH$LINK: CHEMSPIDER 1065584
CH$LINK: PUBCHEM CID:1269246
CH$LINK: INCHIKEY FWZKNPRCZCUJMQ-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 9.204
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 417
MS$FOCUSED_ION: PRECURSOR_M/Z 459.1286
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0000900000-abc8dff9c108f4c51256
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  342.0843 33 12
  375.1068 214 76
  417.1161 2819 999
  417.1898 27 10
  417.2227 52 18
  417.2665 43 15
  417.3054 36 13
  417.3731 21 7
  418.1082 53 19
  459.125 105 37
//