ACCESSION: MSBNK-RIKEN-PR040016
RECORD_TITLE: Eriodictyol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 eV; [M+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 POSITIVE
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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 289.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0f79-0950000000-70ad9d5c48c3fd3ab1fe
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  67.0075 259 21
  68.9871 336 27
  69.0238 318 25
  89.0324 1627 132
  111.0044 275 22
  117.0308 1438 117
  123.0419 437 35
  135.0427 1402 114
  145.0279 1486 120
  153.0179 10510 855
  153.0807 806 65
  154.0219 251 20
  163.0390 6190 503
  163.1031 430 35
  179.0340 663 53
  187.0396 262 21
  271.0607 276 22
  289.0712 12270 999
  289.1563 673 54
  290.0755 730 59
//