MassBank Record: MSBNK-RIKEN_ReSpect-PS086305
ACCESSION: MSBNK-RIKEN_ReSpect-PS086305
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 449.38
PK$SPLASH: splash10-004i-0029000000-561d392548cd2b844d38
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
298.0 10300.0 213
299.0 22391.0 462
300.0 7849.0 162
311.0 3434.0 71
312.0 1827.0 38
313.0 3977.0 82
326.0 2023.0 42
327.0 5381.0 111
328.0 20618.0 426
329.0 48393.0 999
330.0 1829.0 38
338.0 3713.0 77
339.0 6386.0 132
353.0 5787.0 119
359.0 1540.0 32
412.0 2411.0 50
413.0 6052.0 125
414.0 1814.0 37
//
system version 2.2.8-SNAPSHOT