ACCESSION: MSBNK-RIKEN_ReSpect-PS086304
RECORD_TITLE: Lutl-8-C-Glc, luteolin-8-c-beta-d-glucopyranoside, 8-beta-D-glucosylluteolin, Lutexin, luteolin-8-C-glucoside, Orientin; 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, 1054 S.
COMMENT: PRIMe compound in-house ID S0306
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$NAME: Lutl-8-C-Glc
CH$NAME: luteolin-8-c-beta-d-glucopyranoside
CH$NAME: 8-beta-D-glucosylluteolin
CH$NAME: Lutexin
CH$NAME: luteolin-8-C-glucoside
CH$NAME: Orientin
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(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)21(32-14)16-11(26)4-10(25)15-12(27)5-13(31-20(15)16)7-1-2-8(23)9(24)3-7/h1-5,14,17-19,21-26,28-30H,6H2
CH$LINK: CAS 28608-75-5
CH$LINK: KEGG C10114
CH$LINK: PUBCHEM CID:5281675
CH$LINK: INCHIKEY PLAPMLGJVGLZOV-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 449.38

PK$SPLASH: splash10-004i-0019400000-2a99f919f6bd589cc2dd
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  298.0 5524.0 134
  299.0 12600.0 306
  300.0 1759.0 43
  311.0 1307.0 32
  327.0 1950.0 47
  328.0 19917.0 484
  329.0 41136.0 999
  330.0 3525.0 86
  339.0 5543.0 135
  352.0 1393.0 34
  353.0 5883.0 143
  359.0 2402.0 58
  382.0 2477.0 60
  383.0 3970.0 96
  394.0 1360.0 33
  412.0 4642.0 113
  413.0 10992.0 267
  414.0 3727.0 91
  430.0 1455.0 35
  431.0 5185.0 126
  447.0 2330.0 57
  448.0 3996.0 97
  449.0 7573.0 184
  450.0 1584.0 38
//