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MassBank Record: PS042509

Lutl-6-C-Glc, Isoorientin, Homoorientin, luteolin-6-C-glucoside, luteolin- 6-C-beta-D-glucopyranoside; LC-ESI-QQ; MS2

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

ACCESSION: PS042509
RECORD_TITLE: Lutl-6-C-Glc, Isoorientin, Homoorientin, luteolin-6-C-glucoside, luteolin- 6-C-beta-D-glucopyranoside; 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, 1055 S.
COMMENT: PRIMe compound in-house ID H0033
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$NAME: Lutl-6-C-Glc
CH$NAME: Isoorientin
CH$NAME: Homoorientin
CH$NAME: luteolin-6-C-glucoside
CH$NAME: luteolin- 6-C-beta-D-glucopyranoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Luteolin glycoside
CH$FORMULA: C21H20O11
CH$EXACT_MASS: 448.38
CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2
CH$LINK: CAS 4261-42-1
CH$LINK: KEGG C01821
CH$LINK: PUBCHEM CID:114776
CH$LINK: INCHIKEY ODBRNZZJSYPIDI-UHFFFAOYSA-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 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 447.4

PK$SPLASH: splash10-054k-0009500000-05a5a71c8895c7e8abac
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  326.0 7539.0 183
  327.0 33587.0 817
  328.0 1676.0 41
  356.0 12829.0 312
  357.0 35468.0 862
  358.0 11469.0 279
  368.0 1415.0 34
  429.0 2737.0 67
  446.0 15646.0 380
  447.0 41083.0 999
  448.0 5670.0 138
  449.0 1940.0 47
//

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