ACCESSION: MSBNK-RIKEN-PR040142
RECORD_TITLE: Myricitrin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2008.02.14, modified 2011.05.06)
AUTHORS: Matsuda F, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: myricetin-3-O-rhamnoside
CH$NAME: Myricitrin
CH$NAME: Myrc_3_Rha
CH$NAME: 5,7-dihydroxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyl-oxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
CH$COMPOUND_CLASS: Natural Product
CH$FORMULA: C₂₁H₂₀O₁₂
CH$EXACT_MASS: 464.09548
CH$SMILES: Oc(c4)cc(O1)c(c(O)4)C(=O)C(O[C@H](O3)[C@H](O)[C@H](O)[C@@H](O)[C@H](C)3)=C1c(c2)cc(O)c(O)c(O)2
CH$IUPAC: InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
CH$LINK: CAS 17912-87-7
CH$LINK: KEGG C10108
CH$LINK: KNAPSACK C00005730
CH$LINK: PUBCHEM CID:5281673
CH$LINK: INCHIKEY DCYOADKBABEMIQ-OWMUPTOHSA-N
CH$LINK: COMPTOX DTXSID40170771

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$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 463.1
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-02t9-0179800000-5cbee419595a10fbae63
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  124.0160 248.2 24
  137.0239 219 22
  151.0035 561.5 56
  164.0107 243.7 24
  178.9984 514.6 51
  214.0271 684.1 68
  215.0342 282.3 28
  242.0221 587 59
  243.0299 656.8 66
  259.0246 814.8 82
  270.0168 661.4 66
  271.0243 3720 374
  272.0274 491 49
  287.0192 2333 234
  288.0247 443.2 44
  316.0219 8998 905
  317.0284 2814 283
  318.0335 250.5 25
  463.0876 9925 999
  464.0924 1629 163
//