ACCESSION: MSBNK-RIKEN-PR040092
RECORD_TITLE: Eriodictyol-7-O-glucoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M+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 POSITIVE
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$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 451.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-000i-0790000000-ba401ac4176d37e0f0ef
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  89.0327 363 22
  117.0308 635.1 39
  123.0415 267 16
  135.0425 781.2 49
  145.0275 1042 65
  153.0177 7139 449
  153.0808 579.3 36
  154.0206 272.3 17
  163.0387 4471 281
  163.1039 324 20
  179.0340 541.2 34
  271.0609 240.3 15
  289.0702 15880 999
  289.1558 1006 63
  290.0737 1168 73
  451.1240 998.6 62
//