ACCESSION: MSBNK-BS-BS003539
RECORD_TITLE: 5,7-Dihydroxy-3',4'-dimethoxyflavanone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.11.24)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 5,7-Dihydroxy-3',4'-dimethoxyflavanone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₇H₁₆O₆
CH$EXACT_MASS: 316.0947
CH$SMILES: C1(=CC(=C2C(=C1)OC(CC2=O)C3=CC=C(OC)C(OC)=C3)O)O
CH$IUPAC: InChI=1S/C17H16O6/c1-21-13-4-3-9(5-15(13)22-2)14-8-12(20)17-11(19)6-10(18)7-16(17)23-14/h3-7,14,18-19H,8H2,1-2H3
CH$LINK: INCHIKEY HRFSSDXPHTZMLA-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:14466293

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8821-1505.22
AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min
AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid
AC$CHROMATOGRAPHY: RETENTION_TIME 742.2 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0009000000-3f21d4dffd2d5009c51f
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  112.9858 3 3
  116.9286 2 2
  235.9261 1 1
  242.9431 3 3
  248.9602 3 3
  304.9145 1 1
  310.9326 2 2
  315.0882 999 999
  316.0914 147 147
  317.0934 17 17
  318.0971 1 1
  351.0637 2 2
  353.0598 1 1
  378.9188 1 1
  383.0745 14 14
  384.0768 3 3
  445.0443 2 2
  451.0608 2 2
  506.0137 2 2
  631.1829 49 49
  632.1869 17 17
  633.1887 4 4
  666.0193 1 1
  715.1337 1 1
//