ACCESSION: MSBNK-RIKEN_ReSpect-PT208550
RECORD_TITLE: 2',3,3',4,4'-Pentahydroxy-4'-glucosylchalcone, (E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one, Marein, Okan-4p-Glc, okanin-4'-O-glucoside; LC-ESI-QTOF; MS2
DATE: 2008.07.28
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$NAME: 2',3,3',4,4'-Pentahydroxy-4'-glucosylchalcone
CH$NAME: (E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-en-1-one
CH$NAME: Marein
CH$NAME: Okan-4p-Glc
CH$NAME: okanin-4'-O-glucoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Chalcone CLASS3 Okanin glycoside
CH$FORMULA: C₂₁H₂₂O₁₁
CH$EXACT_MASS: 450.396
CH$SMILES: C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2
CH$LINK: CAS 535-96-6
CH$LINK: INCHIKEY XGEYXJDOVMEJNG-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 NEGATIVE
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 449.10841

PK$SPLASH: splash10-000i-0930200000-70144e3bb131ac6b4c48
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  107.0148 257.9 66
  123.0098 364.8 94
  134.0384 145.7 38
  135.0457 3878.0 999
  151.0046 2134.0 550
  269.0481 381.1 98
  287.0576 1893.0 488
  313.0596 132.6 34
  431.101 191.0 49
  449.1084 1889.0 487
//