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MassBank Record: PS085305

Lutl-3p-Glc-7-Glc, luteolin-3',7-di-O-glucoside ; LC-ESI-QQ; MS2

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

ACCESSION: PS085305
RECORD_TITLE: Lutl-3p-Glc-7-Glc, luteolin-3',7-di-O-glucoside ; 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, 0085 S.
COMMENT: PRIMe compound in-house ID S0296
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$NAME: Lutl-3p-Glc-7-Glc
CH$NAME: luteolin-3',7-di-O-glucoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavone CLASS3 Luteolin glycoside
CH$FORMULA: C27H30O16
CH$EXACT_MASS: 610.521
CH$SMILES: C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2
CH$LINK: CAS 52187-80-1
CH$LINK: PUBCHEM CID:5490298
CH$LINK: INCHIKEY BISZYPSIZGKOFA-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 611.48

PK$SPLASH: splash10-000i-0090400000-307d073d8e29ad8e12e8
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  286.0 59124.0 217
  287.0 272272.0 999
  288.0 37745.0 138
  447.0 8964.0 33
  448.0 48656.0 179
  449.0 83827.0 308
  450.0 24876.0 91
//

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