MassBank Record: BS003204



 Quercitrin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003204
RECORD_TITLE: Quercitrin; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (2013.09.05)
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$NAME: Quercitrin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C21H20O11 CH$EXACT_MASS: 448.1006 CH$SMILES: C(C1(C(C(C(C(O1)(OC2=C(OC3=C(C(=C(C(=C3C2=O)O[H])[H])O[H])[H])C4=C(C(=C(C(=C4[H])[H])O[H])O[H])[H])[H])(O[H])[H])(O[H])[H])(O[H])[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1 CH$LINK: INCHIKEY OXGUCUVFOIWWQJ-HQBVPOQASA-N CH$LINK: CAS 522-12-3 CH$LINK: COMPTOX DTXSID50200230
AC$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: COLLISION_ENERGY 10 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.026 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8792-3005.45 AC$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$CHROMATOGRAPHY: RETENTION_TIME 366.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0002-0000900010-b2ace14e72798df2daf5 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 299.019 18 18 300.026 12 12 301.034 12 12 445.077 999 999 446.081 202 202 447.093 887 887 448.096 151 151 449.098 25 25 463.088 78 78 464.091 15 15 891.162 27 27 892.164 12 12 893.177 165 165 894.181 70 70 895.192 115 115 896.195 41 41 897.198 12 12 1341.275 10 10 //

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