ACCESSION: MSBNK-RIKEN-PR100447
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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$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$FOCUSED_ION: PRECURSOR_M/Z 435.09271
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0udi-0119000000-88b0072d360ef80fd71e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  73.0302 259 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 999
  304.0591 46.57 17
  435.0927 30.21 11
//