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MassBank Record: BML80540

6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin; LC-ESI-QTOF; MS; POSITIVE

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

ACCESSION: BML80540
RECORD_TITLE: 6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin; LC-ESI-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 1.170

CH$NAME: 6-Ethoxy-3(4'-hydroxyphenyl)-4-methylcoumarin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C18H16O4
CH$EXACT_MASS: 296.104859
CH$SMILES: CCOC1=CC2=C(C=C1)OC(=O)C(=C2C)C3=CC=C(C=C3)O
CH$IUPAC: InChI=1S/C18H16O4/c1-3-21-14-8-9-16-15(10-14)11(2)17(18(20)22-16)12-4-6-13(19)7-5-12/h4-10,19H,3H2,1-2H3
CH$LINK: CHEMSPIDER 600190
CH$LINK: PUBCHEM CID:688788
CH$LINK: INCHIKEY MOBDZHABRVPJCH-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 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 8.617
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-00kb-0097000000-f45160083da4f40db302
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  297.1121765 465459 999
  319.094118 380621 817
//

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