MassBank Record: BS003054



 Prunetin; LC-ESI-QTOF; MS 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003054
RECORD_TITLE: Prunetin; LC-ESI-QTOF; MS
DATE: 2017.12.01 (2013.06.22)
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$NAME: Prunetin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H12O5 CH$EXACT_MASS: 284.0685 CH$SMILES: C(OC1=C(C(=C2C(=C1[H])OC(=C(C2=O)C3=C(C(=C(C(=C3[H])[H])O[H])[H])[H])[H])O[H])[H])([H])([H])[H] CH$IUPAC: InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3 CH$LINK: INCHIKEY KQMVAGISDHMXJJ-UHFFFAOYSA-N CH$LINK: CAS 552-59-0 CH$LINK: COMPTOX DTXSID3022530
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.0071 AC$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 871.2 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-001i-0090000000-11b97ad586d2e24e7115 PK$NUM_PEAK: 32 PK$PEAK: m/z int. rel.int. 146.9835 2 2 157.0114 5 5 161.0264 3 3 174.9563 2 2 201.0381 6 6 223.0305 2 2 239.0347 2 2 240.0422 3 3 265.1479 3 3 267.0291 2 2 268.0383 181 181 269.0407 30 30 270.0436 3 3 274.9756 2 2 280.9837 3 3 283.0618 999 999 284.0650 193 193 285.0675 26 26 286.0682 3 3 292.9826 2 2 373.0316 4 4 382.9840 2 2 388.9991 2 2 395.0715 3 3 413.0163 2 2 417.0578 2 2 419.0348 2 2 457.0460 2 2 557.0062 2 2 611.0933 2 2 651.0764 2 2 673.0671 5 5 //

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