ACCESSION: MSBNK-Washington_State_Univ-BML00221
RECORD_TITLE: {3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate; LC-ESI-QTOF; MS2; CE 20 ev; [M+CH3COOH-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 1.342

CH$NAME: {3,4,5-triacetyloxy-6-[5-acetyloxy-3-(4-methoxyphenyl)-4-oxochromen-6-yloxy]-2 H-3,4,5,6-tetrahydropyran-2-yl}methyl acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₂H₃₂O₁₅
CH$EXACT_MASS: 656.17412
CH$SMILES: CC(=O)OCC1C(C(C(C(O1)OC2=C(C3=C(C=C2)OC=C(C3=O)C4=CC=C(C=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
CH$IUPAC: InChI=1S/C32H32O15/c1-15(33)40-14-25-29(43-17(3)35)30(44-18(4)36)31(45-19(5)37)32(47-25)46-24-12-11-23-26(28(24)42-16(2)34)27(38)22(13-41-23)20-7-9-21(39-6)10-8-20/h7-13,25,29-32H,14H2,1-6H3
CH$LINK: CHEMSPIDER 4299860
CH$LINK: PUBCHEM CID:5125341
CH$LINK: INCHIKEY RFTHIXXAUSTEOS-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 NEGATIVE
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 9.897
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 387
MS$FOCUSED_ION: PRECURSOR_M/Z 715.1874
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-052u-0329110000-e1238a2f5e6a113cf35f
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  121.3184 43 60
  140.5361 23 32
  141.0172 436 608
  141.08 20 28
  141.991 25 35
  188.2494 25 35
  195.6842 23 32
  202.9388 22 31
  212.9474 20 28
  223.0214 346 483
  226.4289 20 28
  283.0611 61 85
  305.0204 587 819
  305.0798 25 35
  387.0246 716 999
  387.0666 51 71
  387.7759 21 29
  387.9197 25 35
  395.8449 22 31
  395.8957 21 29
  406.0023 39 54
  469.0121 119 166
  469.0403 135 188
  477.765 25 35
  537.2166 41 57
  551.0339 32 45
  561.3986 22 31
  571.1322 29 40
  589.1736 31 43
  590.6517 26 36
  613.1564 52 73
  641.2616 28 39
  657.7649 25 35
//