ACCESSION: MSBNK-RIKEN_ReSpect-PT204223
RECORD_TITLE: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, Kaem-3-Glc, Astragalin, Kaempferol-3-beta-D-glucopyranoside, kaempferol-3-O-glucoside, Astragaline, 4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-); 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$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$NAME: Kaem-3-Glc
CH$NAME: Astragalin
CH$NAME: Kaempferol-3-beta-D-glucopyranoside
CH$NAME: kaempferol-3-O-glucoside
CH$NAME: Astragaline
CH$NAME: 4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-)
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2
CH$LINK: CAS 480-10-4
CH$LINK: INCHIKEY JPUKWEQWGBDDQB-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 30 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 447.09276

PK$SPLASH: splash10-0a7i-0090000000-d43f3a3dfafef985b9ef
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  151.0036 208.9 21
  163.004 100.4 10
  211.0401 126.2 13
  227.0345 6315.0 641
  228.0424 152.7 15
  229.0512 420.6 43
  239.0348 113.8 12
  255.029 9844.0 999
  255.2883 126.0 13
  255.429 256.5 26
  256.0391 1401.0 142
  257.0477 331.1 34
  284.0327 7335.0 744
  285.0419 2158.0 219
  447.0928 100.5 10
//