ACCESSION: MSBNK-RIKEN_ReSpect-PT104220
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: 2008.07.25
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$NAME: 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
CH$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 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 449.10836

PK$SPLASH: splash10-000i-1290000000-81d6077786feb5c07da0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  68.9993 31.28 7
  69.0352 75.53 18
  81.0349 52.02 12
  85.0299 325.0 77
  91.0404 25.6 6
  93.0336 21.46 5
  97.0299 109.7 26
  105.0351 21.73 5
  107.0514 23.82 6
  109.0302 56.19 13
  111.0088 38.64 9
  121.0301 155.7 37
  127.0413 72.97 17
  133.0301 28.13 7
  137.0252 48.02 11
  145.0531 79.75 19
  147.0461 35.33 8
  153.0202 258.4 61
  157.0675 41.33 10
  165.0204 138.5 33
  171.047 21.85 5
  185.0624 28.53 7
  213.0575 87.35 21
  231.0686 39.29 9
  241.0523 45.87 11
  258.055 60.99 14
  259.0617 24.59 6
  286.985 30.31 7
  287.0565 4236.0 999
  288.062 83.96 20
  449.1084 61.99 15
//