ACCESSION: MSBNK-Washington_State_Univ-BML01549
RECORD_TITLE: 6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside; LC-ESI-QTOF; MS2; CE 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 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$SPLASH: splash10-0006-0910000000-d24065914830fb6e717a
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  109.0277 232 174
  111.0456 73 55
  127.0379 243 183
  129.049 24 18
  129.06 24 18
  139.0408 33 25
  145.0472 84 63
  169.0474 86 65
  187.0621 126 95
  193.0494 1329 999
  193.0877 50 38
  205.071 308 232
//