MassBank Record: PS084501

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Barosmin, Diosmetin-7-Rutinoside, Diosmin, 3',5,7-Trihydroxy-4'-methoxyflavone 7-Rutinoside; LC-ESI-QQ; MS2

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

ACCESSION: PS084501
RECORD_TITLE: Barosmin, Diosmetin-7-Rutinoside, Diosmin, 3',5,7-Trihydroxy-4'-methoxyflavone 7-Rutinoside; 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, 81.
COMMENT: PRIMe compound in-house ID S0286
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$NAME: Barosmin
CH$NAME: Diosmetin-7-Rutinoside
CH$NAME: Diosmin
CH$NAME: 3',5,7-Trihydroxy-4'-methoxyflavone 7-Rutinoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Diosmetin glycoside
CH$FORMULA: C28H32O15
CH$EXACT_MASS: 608.549
CH$SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3
CH$LINK: CAS 520-27-4
CH$LINK: KEGG C10039
CH$LINK: PUBCHEM CID:5281613
CH$LINK: INCHIKEY GZSOSUNBTXMUFQ-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 609.53

PK$SPLASH: splash10-0bt9-0000009000-e03872cf0e113c9b4322
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  608.0 12263.0 89
  609.0 137664.0 999
  610.0 73447.0 533
//