ACCESSION: MSBNK-RIKEN-PR100974
RECORD_TITLE: Myricetin-3-Xyloside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2010.06.21, 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 NEGATIVE
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$FOCUSED_ION: PRECURSOR_M/Z 449.072
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-014j-0089600000-4f3d3a1f9c6450298d01
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  214.0270 281.4 90
  242.0225 221.5 71
  243.0298 218.5 70
  259.0252 306.1 98
  270.0176 241.5 78
  271.0257 1375 442
  287.0205 864.5 278
  316.0226 3109 999
  317.0306 464 149
  449.0720 2371 762
  450.0789 212.2 68
//