ACCESSION: MSBNK-RIKEN-PR100772
RECORD_TITLE: Hesperetin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Hesperetin
CH$NAME: 3',5,7-Trihydroxy-4'-methoxy flavanone
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₁₆H₁₄O₆
CH$EXACT_MASS: 302.07904
CH$SMILES: COc(c3)c(O)cc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
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: CAS 520-33-2
CH$LINK: CHEMSPIDER 65234
CH$LINK: KEGG C01709
CH$LINK: KNAPSACK C00000968
CH$LINK: PUBCHEM CID:72281
CH$LINK: INCHIKEY AIONOLUJZLIMTK-AWEZNQCLSA-N
CH$LINK: COMPTOX DTXSID4022319

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 301.07123
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0zfr-0925000000-20d9733844b315a5aac1
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  139.9313 9.765 180
  143.9357 8.836 163
  156.9389 36.65 675
  158.9380 16.98 313
  159.9353 6.575 121
  160.9382 33.07 609
  161.9399 5.985 110
  222.9224 7.456 137
  224.9261 7.169 132
  270.8709 7.346 135
  272.8701 5.409 100
  282.8772 11.09 204
  300.8701 54.21 999
  301.8726 12.21 225
//