ACCESSION: MSBNK-Washington_State_Univ-BML00234
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 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 9.897
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 141
MS$FOCUSED_ION: PRECURSOR_M/Z 715.1874
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0006-0910000000-c72ee4aca3a9c2ecc2b8
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  114.8641 31 19
  141.0163 1637 999
  141.0485 38 23
  141.0563 20 12
  141.073 35 21
  173.0148 58 35
  217.0114 28 17
  223.021 162 99
  239.4477 27 16
  256.4339 21 13
  283.057 102 62
  305.0124 55 34
  339.0671 23 14
  488.3651 20 12
//