ACCESSION: MSBNK-Washington_State_Univ-BML00139
RECORD_TITLE: 2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate; LC-ESI-QTOF; MS2; CE 10 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 1.332

CH$NAME: 2-(3,4-diacetyloxyphenyl)-4-oxo-7-[3,4,5-triacetyloxy-6-(acetyloxymethyl)(2H-3 ,4,5,6-tetrahydropyran-2-yloxy)]chromen-5-yl acetate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₃₅H₃₄O₁₈
CH$EXACT_MASS: 742.174514
CH$SMILES: CC(=O)OCC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=CC3=O)C4=CC(=C(C=C4)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
CH$IUPAC: InChI=1S/C35H34O18/c1-15(36)44-14-30-32(48-19(5)40)33(49-20(6)41)34(50-21(7)42)35(53-30)51-23-11-28(47-18(4)39)31-24(43)13-26(52-29(31)12-23)22-8-9-25(45-16(2)37)27(10-22)46-17(3)38/h8-13,30,32-35H,14H2,1-7H3
CH$LINK: CHEMSPIDER 2942098
CH$LINK: PUBCHEM CID:3710744
CH$LINK: INCHIKEY JDAPIOVVXOAJOM-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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 9.830
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 699
MS$FOCUSED_ION: PRECURSOR_M/Z 801.1878
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-052b-0000009000-f311ad574631d2f514d2
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  211.4985 23 8
  381.0072 21 7
  615.1374 82 28
  657.1448 1764 611
  657.2093 133 46
  657.2294 48 17
  657.2846 47 16
  657.3656 45 16
  658.1352 32 11
  658.1883 25 9
  699.0587 23 8
  699.1543 2884 999
  699.2815 62 21
  699.3321 35 12
  699.3871 47 16
  699.4799 30 10
  699.606 39 14
  699.6887 31 11
  699.804 46 16
  699.8699 79 27
  699.9765 28 10
  700.0244 32 11
  700.1662 33 11
  700.2432 21 7
  700.4356 29 10
  700.54 28 10
  700.6217 34 12
  700.6961 23 8
  700.9373 22 8
  700.9867 24 8
  701.2367 23 8
  702.3149 25 9
  712.924 30 10
  800.9807 24 8
  801.1892 127 44
//