ACCESSION: MSBNK-Washington_State_Univ-BML00146
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 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 1.332

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 9.830
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 657
MS$FOCUSED_ION: PRECURSOR_M/Z 801.1878
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0a4i-0000009000-22a10f447b6b792e8120
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  615.135 499 130
  615.1871 107 28
  657.1454 3843 999
  657.2418 128 33
  657.279 24 6
  657.3304 69 18
  657.3827 67 17
  657.4792 34 9
  657.5617 32 8
  657.596 29 8
  657.6699 45 12
  657.7255 31 8
  657.8042 40 10
  657.873 44 11
  657.9409 36 9
  657.9984 43 11
  658.0481 36 9
  658.1029 47 12
  658.1677 53 14
  658.2823 22 6
  658.3356 30 8
  658.448 21 5
  658.5072 21 5
  658.6744 29 8
  658.7096 26 7
  659.1713 26 7
  659.2856 39 10
  659.4044 32 8
  699.1502 498 129
  699.2233 30 8
//