MassBank Record: BML00325

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3-Hydroxy-3'-methoxyflavone; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML00325
RECORD_TITLE: 3-Hydroxy-3'-methoxyflavone; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+
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 1.247

CH$NAME: 3-Hydroxy-3'-methoxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H12O4
CH$EXACT_MASS: 268.073559
CH$SMILES: COC1=CC=CC(=C1)C2=C(C(=O)C3=CC=CC=C3O2)O
CH$IUPAC: InChI=1S/C16H12O4/c1-19-11-6-4-5-10(9-11)16-15(18)14(17)12-7-2-3-8-13(12)20-16/h2-9,18H,1H3
CH$LINK: CAS 76666-32-5
CH$LINK: CHEMSPIDER 589032
CH$LINK: PUBCHEM CID:676296
CH$LINK: INCHIKEY GYLGASXCHFNKHD-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID30350267

AC$INSTRUMENT: Agilent 1200 RRLC; Agilent 6520 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$MASS_SPECTROMETRY: COLLISION_GAS N2
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 9.112
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 269
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0809
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0gb9-0490000000-049d95e1813aaa49dab8
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  104.9923 137 420
  107.0455 46 141
  133.029 29 89
  213.0836 23 70
  226.0663 34 104
  237.0529 25 77
  254.0548 43 132
  269.08 326 999
//