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MassBank Record: BML00837

7-Methoxyisoflavone; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML00837
RECORD_TITLE: 7-Methoxyisoflavone; LC-ESI-QTOF; MS2; CE 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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$FOCUSED_ION: BASE_PEAK 210
MS$FOCUSED_ION: PRECURSOR_M/Z 253.0859
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0w29-0930000000-d31d0f53369fe17a1cca
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  102.0446 60 194
  103.0535 76 246
  108.0222 126 407
  128.0598 26 84
  151.0388 31 100
  152.0596 66 213
  153.0674 182 588
  154.0768 108 349
  165.0679 145 469
  178.0744 21 68
  181.0595 95 307
  182.0731 27 87
  192.0555 22 71
  197.0917 21 68
  209.0592 41 133
  210.0662 309 999
//

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