MassBank Record: BS003736



 3',4',7-Trihydroxyisoflavone; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003736
RECORD_TITLE: 3',4',7-Trihydroxyisoflavone; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-
DATE: 2017.12.01 (2014.01.05)
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$NAME: 3',4',7-Trihydroxyisoflavone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H10O5 CH$EXACT_MASS: 270.0528 CH$SMILES: C1(=C(C(=C(C(=C1C2=C(OC3=C(C2=O)C(=C(C(=C3[H])O[H])[H])[H])[H])[H])O[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H CH$LINK: INCHIKEY DDKGKOOLFLYZDL-UHFFFAOYSA-N CH$LINK: CAS 485-63-2 CH$LINK: COMPTOX DTXSID3022451
AC$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 20 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8808-1505.22 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 362.4 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 269.0449 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-014r-0090000000-37c6f5fc192f20fe028a PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 213.0526 16 16 223.0407 27 27 225.0521 27 27 226.0265 20 20 239.0337 714 714 240.0381 111 111 241.0507 99 99 242.0560 25 25 267.0280 84 84 269.0449 999 999 270.0488 112 112 271.0531 18 18 //

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