MassBank Record: BS003728



 3,7,4'-Trihydroxyflavone (5-Deoxykampferol); LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003728
RECORD_TITLE: 3,7,4'-Trihydroxyflavone (5-Deoxykampferol); LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2014.01.04)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: 3,7,4'-Trihydroxyflavone (5-Deoxykampferol) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H10O5 CH$EXACT_MASS: 270.0528 CH$SMILES: C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(O2)C(=C(C(=C3[H])[H])O[H])[H])O[H])[H])[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H CH$LINK: INCHIKEY OBWHQJYOOCRPST-UHFFFAOYSA-N CH$LINK: CAS 2034-65-3 CH$LINK: COMPTOX DTXSID90174249
AC$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 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8806-1505.22 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 478.2 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 269 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-0190000000-bd42fd151c5c65b10c8c PK$NUM_PEAK: 5 PK$PEAK: m/z int. rel.int. 195.0488 369 369 211.0405 491 491 223.0409 999 999 224.0477 617 617 239.0332 512 512 //

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