MassBank Record: BML80313

Home Search Record Index Data Privacy Imprint

3,3'-Dihydroxyflavone; LC-APCI-QTOF; MS; NEGATIVE

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

ACCESSION: BML80313
RECORD_TITLE: 3,3'-Dihydroxyflavone; LC-APCI-QTOF; MS; NEGATIVE
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 1.056

CH$NAME: 3,3'-Dihydroxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.0579089999999951032805256545543670654296875
CH$SMILES: C1=CC=C2C(=C1)C(=O)C(=C(O2)C3=CC(=CC=C3)O)O
CH$IUPAC: InChI=1S/C15H10O4/c16-10-5-3-4-9(8-10)15-14(18)13(17)11-6-1-2-7-12(11)19-15/h1-8,16,18H
CH$LINK: CAS 55977-09-8
CH$LINK: CHEMSPIDER 589031
CH$LINK: COMPTOX DTXSID70350266
CH$LINK: INCHIKEY QZESEGHSLFKZIV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:676295

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 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 7.802
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

PK$SPLASH: splash10-0udi-0090000000-3ad7e0a1bf42e36f4e3b
PK$NUM_PEAK: 1
PK$PEAK: m/z int. rel.int.
  253.0506235 176684 999
//