ACCESSION: MSBNK-RIKEN-PR040090
RECORD_TITLE: Eriodictyol-7-O-glucoside; LC-ESI-QTOF; MS2; CE:30 V; [2M-H]-
DATE: 2016.01.19 (Created 2008.01.09, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Eriodictyol-7-O-glucoside
CH$NAME: Pyracanthoside
CH$NAME: Erid_7_Glc
CH$NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-chroman-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.11621
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)cc(O2)c(c(O)4)C(=O)CC2c(c3)cc(O)c(O)c3
CH$IUPAC: InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14-,16+,18+,19-,20+,21+/m0/s1
CH$LINK: CAS 38965-51-4
CH$LINK: PUBCHEM CID:3084727 SID:
CH$LINK: INCHIKEY RAFHNDRXYHOLSH-SFTVRKLSSA-N

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$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$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 899.2
MS$FOCUSED_ION: ION_TYPE [2M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-000i-0090100000-9b88f032b8a6022f326e
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  151.0047 182.7 33
  285.9345 133.7 24
  287.0718 5416 999
  287.9492 738.7 136
  288.8374 266.3 49
  289.7892 133.7 24
  449.1195 895.1 165
  450.0484 128.6 23
//