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MassBank Record: MSBNK-RIKEN_ReSpect-PS042704

myricetin-3-O-rhamnoside, Myricetin 3-O-alpha-L-rhamnopyranoside, Myricetrin, 3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-benzopyran-4-one, Myrc-3-Rha, Myricitrin, Myricitroside, Myricitrine, Myricetol 3-rhamnoside; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS042704
RECORD_TITLE: myricetin-3-O-rhamnoside, Myricetin 3-O-alpha-L-rhamnopyranoside, Myricetrin, 3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-benzopyran-4-one, Myrc-3-Rha, Myricitrin, Myricitroside, Myricitrine, Myricetol 3-rhamnoside; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound EXTRASYNTHESE S.A, 1029 S.
COMMENT: PRIMe compound in-house ID H0035
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: myricetin-3-O-rhamnoside
CH$NAME: Myricetin 3-O-alpha-L-rhamnopyranoside
CH$NAME: Myricetrin
CH$NAME: 3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-benzopyran-4-one
CH$NAME: Myrc-3-Rha
CH$NAME: Myricitrin
CH$NAME: Myricitroside
CH$NAME: Myricitrine
CH$NAME: Myricetol 3-rhamnoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Myricetin glycoside
CH$FORMULA: C21H20O12
CH$EXACT_MASS: 464.379
CH$SMILES: CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
CH$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
CH$LINK: CAS 17912-87-7
CH$LINK: KEGG C10108
CH$LINK: PUBCHEM CID:5281673
CH$LINK: INCHIKEY DCYOADKBABEMIQ-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 465.41

PK$SPLASH: splash10-01bi-9006000000-495dc0766f7a836d83bb
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  29.0 3015.0 63
  45.0 2167.0 45
  57.0 4441.0 93
  70.0 5082.0 106
  71.0 46901.0 981
  75.0 1631.0 34
  85.0 47771.0 999
  103.0 1805.0 38
  128.0 2259.0 47
  129.0 7493.0 157
  317.0 2746.0 57
  318.0 24795.0 519
  319.0 43470.0 909
  320.0 5526.0 116
//

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