ACCESSION: MSBNK-RIKEN_ReSpect-PS086303
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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 449.38

PK$SPLASH: splash10-0002-0003900000-a72f450300d42cc2aad7
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  299.0 2691.0 41
  328.0 11734.0 180
  329.0 32628.0 499
  330.0 3461.0 53
  353.0 9192.0 141
  383.0 5526.0 85
  412.0 3546.0 54
  413.0 17152.0 263
  430.0 9438.0 144
  431.0 16836.0 258
  447.0 2201.0 34
  448.0 40277.0 616
  449.0 65274.0 999
  450.0 9334.0 143
  451.0 2652.0 41
//