MassBank MassBank Search Contents Download

MassBank Record: BML01414

3-Hydroxy-3',4'-Dimethoxyflavone; LC-ESI-QTOF; MS2; CE 20 ev; [M-H]-

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

ACCESSION: BML01414
RECORD_TITLE: 3-Hydroxy-3',4'-Dimethoxyflavone; 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 1.218

CH$NAME: 3-Hydroxy-3',4'-Dimethoxyflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H14O5
CH$EXACT_MASS: 298.084124
CH$SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O)OC
CH$IUPAC: InChI=1S/C17H14O5/c1-20-13-8-7-10(9-14(13)21-2)17-16(19)15(18)11-5-3-4-6-12(11)22-17/h3-9,19H,1-2H3
CH$LINK: CAS 6889-80-1
CH$LINK: CHEMSPIDER 87690
CH$LINK: PUBCHEM CID:97143
CH$LINK: INCHIKEY BXLAVJWSFYZDPF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20218968

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 NEGATIVE
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 8.963
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 267
MS$FOCUSED_ION: PRECURSOR_M/Z 297.0768
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0159-0090000000-8546a74b153837b10eb6
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  134.4619 29 22
  167.0488 133 101
  170.9032 28 21
  183.0401 26 20
  195.0501 22 17
  211.0379 50 38
  225.0576 35 26
  226.898 26 20
  234.965 25 19
  239.0339 188 142
  253.0433 33 25
  254.0637 20 15
  267.0295 1320 999
  267.0751 91 69
  267.1044 38 29
  282.0534 837 633
  297.0665 59 45
  297.086 35 26
//

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