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MassBank Record: MSBNK-RIKEN-PR040148

Myricitrin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [2M+Na]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR040148
RECORD_TITLE: Myricitrin; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [2M+Na]+
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 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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 951.2
MS$FOCUSED_ION: ION_TYPE [2M+Na]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-000i-0002900003-3457896b749822436c35
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  169.0456 82.18 36
  341.0244 606.7 265
  341.1158 33.42 14
  487.0819 2280 999
  487.1919 61.03 26
  631.0213 30.24 13
  659.0114 30.85 13
  659.0441 109.1 47
  805.0914 47.4 20
  951.1807 862.1 377
//

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