ACCESSION: MSBNK-RIKEN-PR101028
RECORD_TITLE: Myricetin-3-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$NAME: Myricetin-3-Xyloside
CH$NAME: Myrc-3-Xyl
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₀H₁₈O₁₂
CH$EXACT_MASS: 450.07983
CH$SMILES: OC(C4)C(O)C(O)C(O4)OC(C(=O)2)=C(Oc(c3)c(c(O)cc(O)3)2)c(c1)cc(O)c(O)c(O)1
CH$IUPAC: InChI=1S/C20H18O12/c21-7-3-8(22)13-12(4-7)31-18(6-1-9(23)14(26)10(24)2-6)19(16(13)28)32-20-17(29)15(27)11(25)5-30-20/h1-4,11,15,17,20-27,29H,5H2/t11-,15+,17-,20+/m1/s1
CH$LINK: CAS 102849-44-5
CH$LINK: KNAPSACK C00005727
CH$LINK: INCHIKEY SBEOEJNITMVWLK-CFSKSFDZSA-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$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
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$FOCUSED_ION: PRECURSOR_M/Z 451.08764
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0119000000-0b83d7f932fbe9049281
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  73.0299 476.9 105
  111.0078 88.33 19
  137.0232 80.19 18
  153.0175 463.7 102
  165.0181 203.8 45
  179.0328 70.64 16
  217.0487 171.1 38
  245.0444 236.9 52
  273.0396 205.1 45
  319.0434 4544 999
  320.0488 139.5 31
  451.0876 124.9 27
//