MassBank Record: BML80031



 (+)-(4,6-O-Benzylidene)methyl-alpha-D-glucopyranoside; LC-ESI-QTOF; MS; NEGATIVE 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML80031
RECORD_TITLE: (+)-(4,6-O-Benzylidene)methyl-alpha-D-glucopyranoside; LC-ESI-QTOF; MS; NEGATIVE
DATE: 2016.01.19 (2012.10.26)
AUTHORS: Cuthbertson DJInstitute of Biological Chemistry, Washington State University, Johnson SRInstitute of Biological Chemistry, Washington State University, Lange BMInstitute of Biological Chemistry, Washington State University, Institute of Biological Chemistry, Washington State University
LICENSE: CC BY-SA
COMMENT: relative retention time with respect to 9-anthracene Carboxylic Acid is 0.717

CH$NAME: (+)-(4,6-O-Benzylidene)methyl-alpha-D-glucopyranoside CH$COMPOUND_CLASS: N/A CH$FORMULA: C14H18O6 CH$EXACT_MASS: 282.110338 CH$SMILES: COC1C(C(C2C(O1)COC(O2)C3=CC=CC=C3)O)O CH$IUPAC: InChI=1S/C14H18O6/c1-17-14-11(16)10(15)12-9(19-14)7-18-13(20-12)8-5-3-2-4-6-8/h2-6,9-16H,7H2,1H3 CH$LINK: CAS 6988-39-2 CH$LINK: CHEMSPIDER 93000 CH$LINK: PUBCHEM CID:102946 CH$LINK: INCHIKEY VVSWDMJYIDBTMV-UHFFFAOYSA-N
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE 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 5.282 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-0006-0009000000-16dfd8c287e41fa135d9 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 341.123604 95412 999 //