ACCESSION: MSBNK-RIKEN_ReSpect-PT104180
RECORD_TITLE: Erid-7-Glc, Miscanthoside, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one, Pyracanthoside, ((S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-4H-1-benzopyran-4-one, eriodictyol-7-O-glucoside; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Erid-7-Glc
CH$NAME: Miscanthoside
CH$NAME: 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychroman-4-one
CH$NAME: Pyracanthoside
CH$NAME: ((S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-4H-1-benzopyran-4-one
CH$NAME: eriodictyol-7-O-glucoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavanone CLASS3 Eriodictyol glycoside
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.396
CH$SMILES: C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
CH$IUPAC: InChI=1S/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2
CH$LINK: CAS 38965-51-4
CH$LINK: INCHIKEY RAFHNDRXYHOLSH-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-45 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 451.12401

PK$SPLASH: splash10-0f79-0970000000-5ac7d8a8f470e753fac6
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  117.0346 110.5 55
  135.0457 132.9 66
  145.0306 174.8 87
  153.0199 1235.0 617
  163.0404 773.5 386
  179.0356 74.22 37
  289.0715 2000.0 999
  451.124 63.62 32
//