ACCESSION: MSBNK-Washington_State_Univ-BML00208
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 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 1.342

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 9.897
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 551
MS$FOCUSED_ION: PRECURSOR_M/Z 715.1874
MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COOH-H]-

PK$SPLASH: splash10-0uy0-0319487200-2d4e048960e7ced9b26b
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  141.018 83 130
  154.8158 35 55
  169.654 34 53
  170.1668 48 75
  173.7076 41 64
  176.693 51 80
  217.7358 58 91
  232.9401 26 41
  283.0539 42 66
  305.0265 173 270
  321.4992 34 53
  339.4421 21 33
  387.0196 438 684
  387.0707 53 83
  469.0261 322 503
  477.6841 34 53
  498.3099 28 44
  547.897 26 41
  551.0288 640 999
  551.1308 23 36
  554.8722 26 41
  603.1587 22 34
  613.1544 253 395
  613.2481 47 73
  626.7968 42 66
  633.0304 175 273
  633.0924 49 76
  715.0304 213 332
//