ACCESSION: MSBNK-RIKEN-PR100900
RECORD_TITLE: Quercetin-3-D-xyloside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Quercetin-3-D-xyloside
CH$NAME: Quer-3-Xyl
CH$NAME: Reinutrin
CH$NAME: Reynoutrin
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₀H₁₈O₁₁
CH$EXACT_MASS: 434.08491
CH$SMILES: Oc(c4)c(O)cc(c4)C(O1)=C(OC(O3)C(O)C(O)C(O)C3)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20+/m1/s1
CH$LINK: CAS 549-32-6
CH$LINK: CHEMSPIDER 4478823
CH$LINK: KNAPSACK C00005370
CH$LINK: PUBCHEM CID:5320863
CH$LINK: INCHIKEY PZZRDJXEMZMZFD-BWYUNELBSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 433.07711
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

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 232
  255.0331 1709 368
  271.0276 3558 767
  300.0300 4636 999
  301.0391 2737 590
  433.0771 3264 703
//