MassBank MassBank Search Contents Download

MassBank Record: PR040147

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

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

ACCESSION: PR040147
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$LINK: PUBCHEM CID:5281673 SID:12294
CH$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$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 465.1
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-014i-1109000000-190e4799bf4134c3c43f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  71.0394 1088 87
  85.0211 1710 137
  85.0689 182.4 14
  129.0520 725.1 58
  137.0217 132.4 10
  147.0644 153.3 12
  153.0172 842.4 67
  165.0174 345.9 27
  217.0495 319.8 25
  245.0439 470.7 37
  273.0390 460.4 37
  319.0432 12410 999
  319.1336 701.8 56
  320.0487 707.3 56
  465.1033 349.6 28
//

Imprint Feedback
system version 2.1.8
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze