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MassBank Record: BML01491

3',6-Dimethylflavone; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML01491
RECORD_TITLE: 3',6-Dimethylflavone; 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 1.383

CH$NAME: 3',6-Dimethylflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H14O2
CH$EXACT_MASS: 250.09938
CH$SMILES: CC1=CC2=C(C=C1)OC(=CC2=O)C3=CC(=CC=C3)C
CH$IUPAC: InChI=1S/C17H14O2/c1-11-4-3-5-13(8-11)17-10-15(18)14-9-12(2)6-7-16(14)19-17/h3-10H,1-2H3
CH$LINK: CHEMSPIDER 600222
CH$LINK: PUBCHEM CID:688822
CH$LINK: INCHIKEY JAFAHOKDGKCLNO-UHFFFAOYSA-N

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 10.217
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 251
MS$FOCUSED_ION: PRECURSOR_M/Z 251.1067
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0090000000-0b9e12e8b83434a08265
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  135.0448 46 65
  165.0658 22 31
  208.0866 22 31
  251.1057 710 999
  251.1463 29 41
//

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