MassBank Record: BML80997

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Coumarin 338; LC-APCI-QTOF; MS; POSITIVE
Mass Spectrum
Chemical Structure
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ACCESSION: BML80997
RECORD_TITLE: Coumarin 338; LC-APCI-QTOF; MS; POSITIVE
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 1.420

CH$NAME: Coumarin 338 CH$COMPOUND_CLASS: N/A CH$FORMULA: C20H23NO4 CH$EXACT_MASS: 341.162708 CH$SMILES: CC(C)(C)OC(=O)C1=CC2=CC3=C4C(=C2OC1=O)CCCN4CCC3 CH$IUPAC: InChI=1S/C20H23NO4/c1-20(2,3)25-19(23)15-11-13-10-12-6-4-8-21-9-5-7-14(16(12)21)17(13)24-18(15)22/h10-11H,4-9H2,1-3H3 CH$LINK: CAS 62669-75-4 CH$LINK: CHEMSPIDER 101202 CH$LINK: PUBCHEM CID:112912 CH$LINK: INCHIKEY XSHJSSYQUYNTBG-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID0069622
AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF AC$INSTRUMENT_TYPE: LC-APCI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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$CHROMATOGRAPHY: RETENTION_TIME 10.520 AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid
PK$SPLASH: splash10-0006-0009000000-b769da56e411b08005ae PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 342.1699765 140850 999 //