MassBank Record: BML80622

Home Search Record Index Data Privacy Imprint

7-Methoxyisoflavone; LC-APCI-QTOF; MS; POSITIVE

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

ACCESSION: BML80622
RECORD_TITLE: 7-Methoxyisoflavone; 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 1.174

CH$NAME: 7-Methoxyisoflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H12O3
CH$EXACT_MASS: 252.07864399999999704959918744862079620361328125
CH$SMILES: COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3
CH$IUPAC: InChI=1S/C16H12O3/c1-18-12-7-8-13-15(9-12)19-10-14(16(13)17)11-5-3-2-4-6-11/h2-10H,1H3
CH$LINK: CAS 1621-56-3
CH$LINK: CHEMSPIDER 553573
CH$LINK: COMPTOX DTXSID00348530
CH$LINK: INCHIKEY IECSQLKWZBEUGA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:638006

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 8.675
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0udi-0090000000-e6a49845cd9ddcacdb75
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  253.0858765 7512637 999
//