ACCESSION: MSBNK-RIKEN-PR100972
RECORD_TITLE: Myricetin-3-Galactoside; 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$NAME: Myricetin-3-Galactoside
CH$NAME: Myrc-3-Gal
CH$NAME: Myricetin-3-Galactopyranoside
CH$COMPOUND_CLASS: Flavonoid
CH$FORMULA: C₂₁H₂₀O₁₃
CH$EXACT_MASS: 480.09039
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1OC(C(=O)3)=C(Oc(c4)c(c(O)cc(O)4)3)c(c2)cc(O)c(O)c(O)2
CH$IUPAC: InChI=1S/C21H20O13/c22-5-12-15(28)17(30)18(31)21(33-12)34-20-16(29)13-8(24)3-7(23)4-11(13)32-19(20)6-1-9(25)14(27)10(26)2-6/h1-4,12,15,17-18,21-28,30-31H,5H2/t12-,15-,17+,18-,21+/m1/s1
CH$LINK: CAS 15648-86-9
CH$LINK: KNAPSACK C00005728
CH$LINK: INCHIKEY FOHXFLPXBUAOJM-LIBJPBHASA-N
CH$LINK: COMPTOX DTXSID20941668

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$FOCUSED_ION: PRECURSOR_M/Z 479.08257
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-016r-0089700000-d4e0f1bfcb95eb4dcb56
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  151.0035 127.4 61
  178.9982 119.6 57
  214.0279 178.5 85
  242.0225 144.6 69
  243.0300 126.1 60
  259.0256 193.6 92
  270.0177 156.5 75
  271.0251 942.1 449
  287.0204 558.8 266
  316.0225 2097 999
  317.0294 486.4 232
  479.0826 1841 877
  480.0884 218.7 104
//