MassBank Record: BS003490



 6,7,3',4'-Tetrahydroxyflavanone; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003490
RECORD_TITLE: 6,7,3',4'-Tetrahydroxyflavanone; LC-ESI-QTOF; MS2; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.11.23)
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$NAME: 6,7,3',4'-Tetrahydroxyflavanone CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C15H12O6 CH$EXACT_MASS: 288.0634 CH$SMILES: C1(=C(C=C2C(=C1)OC(CC2=O)C3=CC=C(C(=C3)O)O)O)O CH$IUPAC: InChI=1S/C15H12O6/c16-9-2-1-7(3-11(9)18)14-5-10(17)8-4-12(19)13(20)6-15(8)21-14/h1-4,6,14,16,18-20H,5H2 CH$LINK: INCHIKEY ZIKILYZOICUSQT-UHFFFAOYSA-N CH$LINK: PUBCHEM CID:12314367
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8821-1505.24 AC$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$CHROMATOGRAPHY: RETENTION_TIME 264 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 287.0565 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-000i-0090000000-373da9559a2c233b7e2d PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 111.0085 16 16 135.0458 28 28 151.0042 46 46 152.0067 6 6 161.0251 6 6 177.0197 7 7 199.0399 11 11 215.0354 7 7 223.0388 39 39 224.0429 11 11 241.0498 70 70 242.0547 13 13 257.0443 6 6 267.0291 60 60 268.0336 6 6 269.0441 5 5 285.0405 62 62 285.5689 4 4 286.0439 17 17 287.0565 999 999 288.0595 112 112 289.0610 20 20 290.0673 4 4 //

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