ACCESSION: MSBNK-RIKEN_ReSpect-PT111670
RECORD_TITLE: Reinutrin, Quer-3-Xyl, Quercetin-3-D-xyloside, Reynoutrin, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one; 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$NAME: Reinutrin
CH$NAME: Quer-3-Xyl
CH$NAME: Quercetin-3-D-xyloside
CH$NAME: Reynoutrin
CH$NAME: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Quercetin glycoside
CH$FORMULA: C₂₀H₁₈O₁₁
CH$EXACT_MASS: 434.353
CH$SMILES: C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
CH$IUPAC: InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2
CH$LINK: CAS 549-32-6
CH$LINK: INCHIKEY PZZRDJXEMZMZFD-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 435.09271

PK$SPLASH: splash10-0udi-0119000000-88b0072d360ef80fd71e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  73.0302 259.0 94
  111.0092 29.33 11
  115.0418 30.76 11
  121.0309 37.22 14
  137.0252 109.7 40
  153.0204 147.3 54
  155.0515 29.92 11
  165.0214 76.21 28
  173.0628 28.21 10
  201.0572 63.99 23
  229.0525 158.5 58
  257.0483 80.2 29
  285.0425 39.18 14
  303.0519 2750.0 999
  304.0591 46.57 17
  435.0927 30.21 11
//