ACCESSION: MSBNK-RIKEN_ReSpect-PT108690
RECORD_TITLE: 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one, Spiraein, Quer-4p-Glc, Spiraeoside, quercetin-4'-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$NAME: 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CH$NAME: Spiraein
CH$NAME: Quer-4p-Glc
CH$NAME: Spiraeoside
CH$NAME: quercetin-4'-glucoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.379
CH$SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
CH$IUPAC: InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2
CH$LINK: CAS 20229-56-5
CH$LINK: INCHIKEY OIUBYZLTFSLSBY-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 465.10327

PK$SPLASH: splash10-0udi-0119100000-2b8b701588b9f6dc6742
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  109.0287 16.17 12
  111.0108 19.29 14
  121.029 18.12 14
  137.0249 62.61 47
  153.0194 89.2 67
  163.0414 14.95 11
  165.0199 48.84 36
  183.0435 14.29 11
  201.0563 36.87 28
  229.052 88.97 66
  257.0468 52.18 39
  274.0504 17.17 13
  285.0397 18.23 14
  303.0508 1339.0 999
  304.0547 22.91 17
  465.1033 214.7 160
//