MassBank Record: BML80031

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(+)-(4,6-O-Benzylidene)methyl-alpha-D-glucopyranoside; LC-ESI-QTOF; MS; NEGATIVE
Mass Spectrum
Chemical Structure
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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 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 0.717

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 CH$LINK: COMPTOX DTXSID20953584
AC$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 //