MassBank Record: BS003471



 Hesperetin; 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: BS003471
RECORD_TITLE: Hesperetin; LC-ESI-QTOF; MS2; CE:40 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$NAME: Hesperetin CH$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 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$MASS_SPECTROMETRY: PEAK_WIDTH 0.013 AC$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$FOCUSED_ION: PRECURSOR_M/Z 301.07 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-053i-0920000000-b6ab2fed21176a341b28 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 107.0142 119 119 108.0231 879 879 123.0103 165 165 124.0172 232 232 134.0379 794 794 135.0448 206 206 136.0169 999 999 151.0042 567 567 152.0116 112 112 158.0418 139 139 159.0421 113 113 164.0118 533 533 174.0321 121 121 196.0011 158 158 199.0394 128 128 200.0430 113 113 201.0188 116 116 214.0667 141 141 240.0420 109 109 241.0513 245 245 242.0600 187 187 243.0297 112 112 285.0403 355 355 //

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