MassBank Record: BS003820



 3',4',7,8-Tetrahydroxyflavanone; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003820
RECORD_TITLE: 3',4',7,8-Tetrahydroxyflavanone; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2014.01.07)
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$NAME: 3',4',7,8-Tetrahydroxyflavanone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H12O6 CH$EXACT_MASS: 288.0634 CH$SMILES: C1[C@H](OC2=C(C1=O)C=CC(=C2O)O)C3=CC(=C(C=C3)O)O CH$IUPAC: InChI=1S/C15H12O6/c16-9-3-1-7(5-12(9)19)13-6-11(18)8-2-4-10(17)14(20)15(8)21-13/h1-5,13,16-17,19-20H,6H2/t13-/m0/s1 CH$LINK: INCHIKEY ZPVNWCMRCGXRJD-ZDUSSCGKSA-N CH$LINK: PUBCHEM CID:91196552
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 0.013 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8814-1505.26 AC$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$CHROMATOGRAPHY: RETENTION_TIME 262.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0091030000-54ddff7529622757877c PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 283.0259 55 55 284.0285 9 9 285.0418 759 759 286.0450 95 95 287.0574 999 999 288.0606 118 118 289.0625 12 12 301.0361 54 54 303.0517 79 79 304.0558 9 9 319.0468 48 48 331.0471 22 22 333.0628 39 39 571.0892 26 26 573.1053 258 258 574.1088 71 71 575.1205 311 311 576.1243 82 82 577.1273 14 14 597.1017 14 14 621.1263 12 12 863.1887 12 12 //