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MassBank Record: BS003474

Hesperetin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: BS003474
RECORD_TITLE: Hesperetin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.23)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
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$FOCUSED_ION: PRECURSOR_M/Z 301.0734
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0iki-0930000000-20176d350f94ae4a84ed
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  108.0223 222 222
  134.0379 466 466
  136.0174 340 340
  151.0039 748 748
  164.0119 999 999
  196.0023 417 417
  201.0214 219 219
  241.0506 195 195
  242.0582 338 338
  285.0402 227 227
  286.0487 262 262
//

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