ACCESSION: MSBNK-BS-BS003036
RECORD_TITLE: 7,4'-Dihydroxyflavone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2013.06.22)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 7,4'-Dihydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₅H₁₀O₄
CH$EXACT_MASS: 254.0579
CH$SMILES: C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3[H])[H])O[H])[H])[H])[H])[H])O[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H
CH$LINK: CAS 2196-14-7
CH$LINK: COMPTOX DTXSID50176365
CH$LINK: INCHIKEY LCAWNFIFMLXZPQ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5282073

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 0.011
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-3000
AC$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 433.2 sec

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

PK$SPLASH: splash10-0udi-0090000000-1fb548eb7f20c05416c0
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  253.0523 999 999
  253.5686 2 2
  254.0539 151 151
  255.0561 19 19
  256.0602 2 2
  289.0265 4 4
  507.1090 60 60
  508.1121 20 20
  509.1155 3 3
  529.0909 19 19
  530.0948 5 5
  533.5639 3 3
  534.0665 3 3
  543.0847 2 2
  545.0641 3 3
//