ACCESSION: MSBNK-BS-BS003471
RECORD_TITLE: Hesperetin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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
//