ACCESSION: MSBNK-BS-BS003807
RECORD_TITLE: 5,7-Dihydroxy-4'-methoxyflavone; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.011
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$FOCUSED_ION: PRECURSOR_M/Z 285.0763
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-0090000000-fbafd5ded7558cfda230
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  149.9977 2 2
  151.0027 2 2
  177.0190 3 3
  226.0649 3 3
  241.0867 13 13
  242.0912 2 2
  243.0660 28 28
  244.0694 4 4
  252.0450 2 2
  255.0628 2 2
  256.0729 2 2
  257.0820 4 4
  267.0659 21 21
  268.0365 2 2
  268.0699 3 3
  269.0466 8 8
  270.0517 5 5
  283.0606 29 29
  284.0662 25 25
  285.0763 999 999
  286.0796 120 120
  287.0823 13 13
//