ACCESSION: MSBNK-RIKEN_ReSpect-PS041003
RECORD_TITLE: beta-Rhamnocitrin, Quercetin 7-methyl ether, Ramn, 7-Methoxyquercetin, 7-methylquercetin, Rhamnetin, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-, 3,3',4',5-tetrahydroxy-7-methoxyflavone; 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, 1136 S.
COMMENT: PRIMe compound in-house ID H0018
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$NAME: beta-Rhamnocitrin
CH$NAME: Quercetin 7-methyl ether
CH$NAME: Ramn
CH$NAME: 7-Methoxyquercetin
CH$NAME: 7-methylquercetin
CH$NAME: Rhamnetin
CH$NAME: 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-methoxy-
CH$NAME: 3,3',4',5-tetrahydroxy-7-methoxyflavone
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Rhamnetin
CH$FORMULA: C₁₆H₁₂O₇
CH$EXACT_MASS: 316.265
CH$SMILES: COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
CH$IUPAC: InChI=1S/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
CH$LINK: CAS 90-19-7
CH$LINK: KEGG C10176
CH$LINK: PUBCHEM CID:5281691
CH$LINK: INCHIKEY JGUZGNYPMHHYRK-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 317.29

PK$SPLASH: splash10-014i-0009000000-3213208bff4c972d4ec0
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  214.0 5928.0 64
  216.0 3351.0 36
  315.0 3866.0 42
  316.0 9390.0 102
  317.0 91875.0 999
  318.0 4225.0 46
//