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MassBank Record: BML00827

7-Methoxyisoflavone; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML00827
RECORD_TITLE: 7-Methoxyisoflavone; 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 1.177

CH$NAME: 7-Methoxyisoflavone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H12O3
CH$EXACT_MASS: 252.078644
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$LINK: PUBCHEM CID:638006
CH$LINK: INCHIKEY IECSQLKWZBEUGA-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID00348530

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 8.628
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 253
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0190000000-2c96d06513b55f20198a
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  149.9742 26 26
  165.0679 26 26
  166.076 45 45
  182.067 34 34
  197.0985 81 81
  210.067 73 73
  238.0602 47 47
  253.0838 993 999
//

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