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MassBank Record: MSBNK-RIKEN_ReSpect-PT208480

3,5,7,8,3',4'-Hexahydroxyflavone-8-glucoside, Gosp-8-Glc, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, gossypetin-8-glucoside, 3,5,7,3',4'-Pentahydroxy-8-O-glucosylflavone, Gossypin; LC-ESI-QTOF; MS2

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_ReSpect-PT208480
RECORD_TITLE: 3,5,7,8,3',4'-Hexahydroxyflavone-8-glucoside, Gosp-8-Glc, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, gossypetin-8-glucoside, 3,5,7,3',4'-Pentahydroxy-8-O-glucosylflavone, Gossypin; 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$NAME: 3,5,7,8,3',4'-Hexahydroxyflavone-8-glucoside
CH$NAME: Gosp-8-Glc
CH$NAME: 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$NAME: gossypetin-8-glucoside
CH$NAME: 3,5,7,3',4'-Pentahydroxy-8-O-glucosylflavone
CH$NAME: Gossypin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Gossypetin glycoside
CH$FORMULA: C21H20O13
CH$EXACT_MASS: 480.378
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2
CH$LINK: CAS 652-78-8
CH$LINK: INCHIKEY SJRXVLUZMMDCNG-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 479.08259

PK$SPLASH: splash10-014i-0309200000-e46787f540ecc9e27ef0
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  111.0088 11.61 54
  139.0046 29.57 137
  165.9901 11.3 52
  166.997 17.69 82
  194.9919 12.08 56
  316.0247 14.09 65
  317.0304 215.9 999
  479.0826 52.86 245
//

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