ACCESSION: MSBNK-Washington_State_Univ-BML00193
RECORD_TITLE: 5-(6-acetyloxy-3,5,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl acetate; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 375
MS$FOCUSED_ION: PRECURSOR_M/Z 459.1286
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-02be-0019000000-c6047f7357fefba9b4ea
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  167.048 22 40
  183.0245 31 56
  271.0621 69 125
  274.0434 25 45
  284.0673 49 89
  285.0748 28 51
  289.0746 25 45
  297.0808 27 49
  299.0562 212 385
  311.049 119 216
  312.0549 41 74
  313.0615 40 73
  314.0582 21 38
  314.0761 156 283
  314.1056 30 54
  317.0654 455 826
  325.0681 64 116
  327.0438 64 116
  329.0633 25 45
  330.0476 25 45
  331.079 21 38
  341.0662 134 243
  342.0728 471 856
  343.0863 33 60
  345.0595 406 737
  359.075 250 454
  360.0842 257 467
  360.1249 29 53
  375.1065 550 999
  375.1435 24 44
  375.1693 29 53
//