MassBank Record: BS003205



 Quercitrin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003205
RECORD_TITLE: Quercitrin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (2013.11.16)
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
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5 AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8808-1505.2 AC$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$CHROMATOGRAPHY: RETENTION_TIME 366.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 445.1 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0uk9-0095000000-fb1f4c76b153f376d777 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 151.0054 44 44 179.0013 20 20 227.0380 21 21 241.0170 118 118 242.0241 159 159 243.0317 85 85 245.0157 150 150 255.0320 190 190 270.0198 393 393 271.0273 743 743 272.0315 76 76 273.0335 29 29 283.0276 34 34 298.0155 46 46 299.0226 102 102 300.0307 999 999 301.0379 350 350 302.0403 21 21 //