MassBank Record: BS003046



 Taxifolin (3,3',4',5,7-pentahydroxylflavanone); LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003046
RECORD_TITLE: Taxifolin  (3,3',4',5,7-pentahydroxylflavanone); LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.07.02)
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$NAME: Taxifolin (3,3',4',5,7-pentahydroxylflavanone) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H12O7 CH$EXACT_MASS: 304.0583 CH$SMILES: C1(=C(C(=C(C(=C1[C@]2([H])[C@]([H])(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H])O[H])O[H])[H])[H] CH$IUPAC: InChI=1S/C15H12O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,14-19,21H/t14-,15+/m0/s1 CH$LINK: INCHIKEY CXQWRCVTCMQVQX-LSDHHAIUSA-N CH$LINK: CAS 17654-26-1 CH$LINK: COMPTOX DTXSID8022450
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0072 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-3000 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 272.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0019000000-f4c2db21ffbf7fdec0ec PK$NUM_PEAK: 31 PK$PEAK: m/z int. rel.int. 125.0235 8 8 151.0028 5 5 153.0179 3 3 177.0184 7 7 178.9978 5 5 215.0336 4 4 217.0497 3 3 227.0338 2 2 229.0493 3 3 233.0445 2 2 241.0489 2 2 255.0289 6 6 257.0437 6 6 259.0598 14 14 260.0634 2 2 273.0395 77 77 274.0424 12 12 275.0545 20 20 276.0582 3 3 283.0235 4 4 285.0395 78 78 286.0425 13 13 301.0349 999 999 302.0379 133 133 303.0481 70 70 304.0519 11 11 319.0449 30 30 320.0477 5 5 325.0315 8 8 387.0019 2 2 603.0751 6 6 //

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