ACCESSION: MSBNK-RIKEN_ReSpect-PS042608
RECORD_TITLE: Glucoluteolin, Luteoloside, luteolin-7-O-glucoside, Luteolin 7-O-beta-D-glucoside, Cinaroside, Lutl-7-Glc, Luteolin 7-O-glucopyranoside, 7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone, 7-Glucosylluteolin, 2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one, Cynaroside; 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, 1126 S.
COMMENT: PRIMe compound in-house ID H0034
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$NAME: Glucoluteolin
CH$NAME: Luteoloside
CH$NAME: luteolin-7-O-glucoside
CH$NAME: Luteolin 7-O-beta-D-glucoside
CH$NAME: Cinaroside
CH$NAME: Lutl-7-Glc
CH$NAME: Luteolin 7-O-glucopyranoside
CH$NAME: 7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydroxyflavone
CH$NAME: 7-Glucosylluteolin
CH$NAME: 2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one
CH$NAME: Cynaroside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Luteolin glycoside
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
CH$LINK: CAS 5373-11-5
CH$LINK: KEGG C03951
CH$LINK: PUBCHEM CID:5280637
CH$LINK: INCHIKEY PEFNSGRTCBGNAN-QNDFHXLGSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 447.41

PK$SPLASH: splash10-0002-0000900000-81f7bd7fc012935e9d60
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  446.0 112645.0 291
  447.0 386264.0 999
  448.0 113277.0 293
//