MassBank MassBank Search Contents Download

MassBank Record: BML80997

Coumarin 338; LC-APCI-QTOF; MS; POSITIVE

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

ACCESSION: BML80997
RECORD_TITLE: Coumarin 338; LC-APCI-QTOF; MS; POSITIVE
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 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
//

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