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MassBank Record: MSBNK-RIKEN-PR100973

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: MSBNK-RIKEN-PR100973
RECORD_TITLE: Myricitrin; 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$NAME: Myricetin-3-Rhamnoside
CH$NAME: Myrc-3-Rha
CH$NAME: Myricitrin
CH$NAME: Myricitrine
CH$NAME: Myricetrin
CH$NAME: Myricitroside
CH$NAME: myricetin-3-O-rhamnoside
CH$NAME: Myricetol 3-rhamnoside
CH$NAME: Myricetin 3-O-alpha-L-rhamnopyranoside
CH$NAME: 3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-benzopyran-4-one
CH$COMPOUND_CLASS: Flavonoid
CH$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$LINK: CHEMSPIDER 4444992
CH$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$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$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$FOCUSED_ION: PRECURSOR_M/Z 463.08765
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-02t9-0189600000-d188fa9c829aebcd6edd
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  151.0036 359.2 94
  178.9983 330.6 86
  214.0278 368.7 96
  242.0228 302.7 79
  243.0310 299.3 78
  259.0255 411.5 107
  270.0187 339.9 88
  271.0258 1885 491
  272.0313 202.2 53
  287.0208 1166 304
  316.0228 3837 999
  317.0315 1218 317
  463.0876 3405 887
  464.0960 498.5 130
//

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