MassBank Record: BS003735



 3',4',7-Trihydroxyisoflavone; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003735
RECORD_TITLE: 3',4',7-Trihydroxyisoflavone; LC-ESI-QTOF; MS2; CE:30 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 30 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$FOCUSED_ION: PRECURSOR_M/Z 269.0458 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000l-0090000000-19a30ebdf377ccbe424b PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 133.0284 73 73 135.0074 152 152 211.0385 128 128 213.0541 177 177 223.0389 69 69 224.0458 69 69 225.0570 89 89 226.0259 141 141 239.0335 999 999 240.0397 198 198 241.0497 397 397 242.0522 69 69 252.0428 76 76 268.0355 89 89 269.0458 520 520 270.0461 87 87 294.1682 56 56 //

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