ACCESSION: MSBNK-Washington_State_Univ-BML01537
RECORD_TITLE: 6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside; LC-ESI-QTOF; MS2; CE 10 ev; [M+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 0.735

CH$NAME: 6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₄H₃₀O₁₄
CH$EXACT_MASS: 542.163556
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(C=C4C=CC(=O)OC4=C3)OC)OC(=O)C)O)O)O)O)O
CH$IUPAC: InChI=1S/C24H30O14/c1-9-17(27)19(29)21(31)23(34-9)33-8-15-18(28)20(30)22(35-10(2)25)24(38-15)37-14-7-12-11(6-13(14)32-3)4-5-16(26)36-12/h4-7,9,15,17-24,27-31H,8H2,1-3H3
CH$LINK: CHEMSPIDER 4246047
CH$LINK: PUBCHEM CID:5069226
CH$LINK: INCHIKEY VJPARTQOILTISJ-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 POSITIVE
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 5.423
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 193
MS$FOCUSED_ION: PRECURSOR_M/Z 543.1709
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-052f-0930000000-1018772362845417d908
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  109.0262 134 90
  111.0466 63 42
  127.0387 122 82
  129.0549 84 57
  139.0356 26 18
  145.0458 37 25
  147.0627 69 46
  169.0462 81 55
  169.0558 30 20
  187.059 185 125
  187.1056 24 16
  193.049 1484 999
  193.0828 25 17
  193.0949 28 19
  205.0692 804 541
  205.0933 35 24
  205.1102 26 18
  297.1058 22 15
  315.1032 43 29
  397.1125 22 15
//