ACCESSION: MSBNK-RIKEN_ReSpect-PT211670
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: 2008.07.29
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 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 433.07711

PK$SPLASH: splash10-0udi-0189300000-475728b2ea089d67f107
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  151.0056 555.4 120
  179.0009 274.8 59
  199.0434 237.9 51
  227.0377 372.5 80
  243.0329 1078.0 232
  255.0331 1709.0 368
  271.0276 3558.0 767
  300.03 4636.0 999
  301.0391 2737.0 590
  433.0771 3264.0 703
//