MassBank MassBank Search Contents Download

MassBank Record: BML01561

6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BML01561
RECORD_TITLE: 6-methoxy-2-oxo-2H-chromen-7-yl 2-O-acetyl-6-O-(6-deoxyhexopyranosyl)hexopyranoside; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$SPLASH: splash10-0006-0900000000-e659b84459d6edd4aef1
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  109.0266 92 123
  127.0407 70 94
  133.03 49 66
  139.0377 22 30
  145.0492 24 32
  178.0263 36 48
  193.0491 745 999
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze