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MassBank Record: BML01490

5,7-Dimethoxyflavanone; LC-ESI-QTOF; MS2; CE 20 ev; [M+H]+

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

ACCESSION: BML01490
RECORD_TITLE: 5,7-Dimethoxyflavanone; 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 1.179

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 ev
AC$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 8.709
AC$CHROMATOGRAPHY: SOLVENT A water with 0.2% acetic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.2% acetic acid

MS$FOCUSED_ION: BASE_PEAK 181
MS$FOCUSED_ION: PRECURSOR_M/Z 285.1122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-001i-0900000000-aced683aa242d747ea60
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  103.0522 86 16
  103.0575 41 7
  110.0385 28 5
  131.0474 453 82
  138.0295 107 19
  166.0271 133 24
  179.0642 21 4
  181.0484 5493 999
  181.0877 176 32
  181.1121 49 9
  181.1378 37 7
  181.1723 69 13
  181.469 32 6
  182.0432 28 5
  243.104 59 11
  285.1094 473 86
//

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