ACCESSION: MSBNK-RIKEN-PR040012
RECORD_TITLE: Eriodictyol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [2M-H]-
DATE: 2016.01.19 (Created 2007.10.17, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: 3',4',5,7-tetrahydroxyflavanone
CH$NAME: Eriodictyol
CH$NAME: Erid
CH$NAME: (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-chroman-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₁₅H₁₂O₆
CH$EXACT_MASS: 288.06339
CH$SMILES: Oc(c3)c(O)cc(c3)[C@H](C1)Oc(c2)c(c(O)cc(O)2)C(=O)1
CH$IUPAC: InChI=1S/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1
CH$LINK: CAS 4049-38-1 552-58-9 552-016-4
CH$LINK: KEGG C05631
CH$LINK: PUBCHEM CID:440735
CH$LINK: INCHIKEY SBHXYTNGIZCORC-ZDUSSCGKSA-N
CH$LINK: COMPTOX DTXSID70877706

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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 eV
AC$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$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 575.1
MS$FOCUSED_ION: ION_TYPE [2M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-000i-0970000000-cb17dd84eda67cc9d6a4
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  83.0127 21 13
  107.0128 101 66
  125.0238 37 24
  135.0447 654 431
  136.0484 25 16
  151.0033 1063 700
  152.0072 32 21
  287.0551 1515 999
  288.0588 65 42
  460.9779 16 10
  575.1190 122 80
//