ACCESSION: MSBNK-BS-BS003805
RECORD_TITLE: 5,7-Dihydroxy-4'-methoxyflavone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.01.07)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 5,7-Dihydroxy-4'-methoxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.0685
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
CH$LINK: CAS 480-44-4
CH$LINK: COMPTOX DTXSID00197383
CH$LINK: INCHIKEY DANYIYRPLHHOCZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5280442

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 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8826-1505.26
AC$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 811.2 sec

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

PK$SPLASH: splash10-000i-0090020000-dfe55f293e647f330140
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  283.0605 38 38
  284.0680 45 45
  285.0765 999 999
  286.0799 126 126
  287.0820 12 12
  353.0639 27 27
  569.1441 12 12
  577.1711 70 70
  578.1733 21 21
  593.1449 196 196
  594.1480 56 56
  666.0231 25 25
  895.2021 14 14
  910.1655 28 28
  911.1687 16 16
  913.1747 12 12
  932.1473 16 16
//