ACCESSION: MSBNK-RIKEN-PR040015
RECORD_TITLE: Eriodictyol; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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$SPLASH: splash10-0udi-1900000000-c83d3fbbf98b1c8e768d
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  67.0067 486 37
  68.9864 419 32
  69.0231 409 31
  89.0316 1687 131
  93.0270 377 29
  97.0225 395 30
  107.0443 496 38
  117.0298 2950 229
  117.0854 303 23
  123.0409 639 49
  135.0414 2765 215
  135.1011 270 21
  145.0262 2065 160
  153.0163 12830 999
  153.0798 1317 102
  154.0200 298 23
  163.0374 1641 127
//