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MassBank Record: MSBNK-BS-BS003524

3',4'-Dihydroxyflavone; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-

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

ACCESSION: MSBNK-BS-BS003524
RECORD_TITLE: 3',4'-Dihydroxyflavone; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.23)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3',4'-Dihydroxyflavone
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C15H10O4
CH$EXACT_MASS: 254.0579
CH$SMILES: C1(=C(C(=C2C(=C1[H])C(=O)C(=C(O2)C3=C(C(=C(C(=C3[H])[H])O[H])O[H])[H])[H])[H])[H])[H]
CH$IUPAC: InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
CH$LINK: CAS 4143-64-0
CH$LINK: COMPTOX DTXSID70194349
CH$LINK: INCHIKEY SRNPMQHYWVKBAV-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:145726

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8821-1505.23
AC$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 553.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 253.05
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-001i-0900000000-a2f2f4e5e22ef049d83a
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  104.0259 41 41
  115.0198 128 128
  132.0217 450 450
  133.0294 999 999
  134.0326 86 86
//

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