MassBank Record: BML82091



 Robinetin trimethyl ether; LC-ESI-QTOF; MS; NEGATIVE 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BML82091
RECORD_TITLE: Robinetin trimethyl ether; 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 1.178

CH$NAME: Robinetin trimethyl ether CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H16O7 CH$EXACT_MASS: 344.089603 CH$SMILES: COC1=CC(=CC(=C1OC)OC)C2=C(C(=O)C3=C(O2)C=C(C=C3)O)O CH$IUPAC: InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)17-16(21)15(20)11-5-4-10(19)8-12(11)25-17/h4-8,19,21H,1-3H3 CH$LINK: CHEMSPIDER 4862304 CH$LINK: PUBCHEM CID:6250403 CH$LINK: INCHIKEY NJNGYVOYOVPWBB-UHFFFAOYSA-N
AC$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$CHROMATOGRAPHY: RETENTION_TIME 8.669 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-0006-0009000000-eba42546783e6d051377 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 343.0823235 1254523 999 //