MassBank Record: BS003472



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

ACCESSION: BS003472
RECORD_TITLE: Hesperetin; LC-ESI-QTOF; MS
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$NAME: Hesperetin CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C16H14O6 CH$EXACT_MASS: 302.0790 CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2(C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])([H])[H])[H])[H])O[H])([H])([H])[H] CH$IUPAC: InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1 CH$LINK: INCHIKEY AIONOLUJZLIMTK-AWEZNQCLSA-N CH$LINK: CAS 520-33-2 CH$LINK: COMPTOX DTXSID4022319
AC$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$MASS_SPECTROMETRY: PEAK_WIDTH 0.014 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8826-1505.23 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 623.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0009000000-b833c4c244a2461530ec PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 112.9864 2 2 116.9287 3 3 174.9564 2 2 235.9275 4 4 242.9445 3 3 248.9615 2 2 286.0471 2 2 301.0726 999 999 302.0758 146 146 303.0773 16 16 304.0836 2 2 304.9125 2 2 369.0587 19 19 370.0634 4 4 431.0296 3 3 491.9994 2 2 603.1526 48 48 604.1558 16 16 605.1593 4 4 666.0228 5 5 //

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