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MassBank Record: BML01505

5,7-Dimethoxyflavanone; LC-ESI-QTOF; MS2; CE 40 ev; [M+H]+

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

ACCESSION: BML01505
RECORD_TITLE: 5,7-Dimethoxyflavanone; 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 1.179

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 ev
AC$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 8.709
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$SPLASH: splash10-001r-0900000000-e211069f148de93fa556
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  103.0541 568 440
  105.0329 34 26
  107.0526 21 16
  108.0211 51 39
  109.0301 62 48
  110.0361 282 218
  111.0426 40 31
  119.0421 20 15
  122.0337 34 26
  123.0071 56 43
  123.0447 49 38
  125.0606 53 41
  125.0669 25 19
  131.0478 84 65
  136.0182 46 36
  137.0193 51 39
  137.0284 24 19
  138.0307 743 575
  138.0629 28 22
  149.0247 26 20
  151.0378 49 38
  166.0252 447 346
  166.0606 21 16
  181.0486 1291 999
  193.0518 28 22
//

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