ACCESSION: MSBNK-Washington_State_Univ-BML01475
RECORD_TITLE: 5,7-Dimethoxyflavanone; LC-ESI-QTOF; MS2; CE 10 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 1.179

CH$NAME: 5,7-Dimethoxyflavanone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₆O₄
CH$EXACT_MASS: 284.104859
CH$SMILES: COC1=CC(=C2C(=O)CC(OC2=C1)C3=CC=CC=C3)OC
CH$IUPAC: InChI=1S/C17H16O4/c1-19-12-8-15(20-2)17-13(18)10-14(21-16(17)9-12)11-6-4-3-5-7-11/h3-9,14H,10H2,1-2H3
CH$LINK: CAS 1036-72-2
CH$LINK: CHEMSPIDER 335447
CH$LINK: PUBCHEM CID:378567
CH$LINK: INCHIKEY IAFBOKYTDSDNHV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID20908493

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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 ev
AC$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 8.709
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 285
MS$FOCUSED_ION: PRECURSOR_M/Z 285.1122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0390000000-875759431874eee9b131
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  131.0512 327 46
  152.0394 24 3
  166.0232 27 4
  179.0672 24 3
  181.0484 2959 413
  181.0882 115 16
  181.1089 40 6
  181.1693 25 3
  181.2176 24 3
  181.2521 22 3
  243.0978 149 21
  253.0847 20 3
  285.1109 7157 999
  285.159 288 40
  285.2023 73 10
  285.2234 40 6
  285.2379 21 3
  285.2673 70 10
  285.2905 42 6
  285.4203 27 4
  285.4623 49 7
  285.5108 25 3
  285.5352 21 3
  285.6254 41 6
  285.7168 33 5
  285.762 31 4
  285.9779 35 5
//