MassBank MassBank Search Contents Download

MassBank Record: MSBNK-RIKEN_ReSpect-PS046211

Kaem-3-Rha-7-Rha, Kaempferol-3,7-O-bis-alpha-L-rhamnoside, Kaempferitrin; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS046211
RECORD_TITLE: Kaem-3-Rha-7-Rha, Kaempferol-3,7-O-bis-alpha-L-rhamnoside, Kaempferitrin; 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 Dr. Takayama, -.
COMMENT: PRIMe compound in-house ID T0009
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$NAME: Kaem-3-Rha-7-Rha
CH$NAME: Kaempferol-3,7-O-bis-alpha-L-rhamnoside
CH$NAME: Kaempferitrin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C27H30O14
CH$EXACT_MASS: 578.523
CH$SMILES: CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3
CH$LINK: CAS 482-38-2
CH$LINK: PUBCHEM CID:5323562
CH$LINK: INCHIKEY PUPKKEQDLNREIM-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 50

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 577.51

PK$SPLASH: splash10-001r-0090300000-259a36f50896476b526b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  282.0 6170.0 91
  283.0 38179.0 561
  284.0 33297.0 490
  285.0 67933.0 999
  286.0 4114.0 60
  428.0 3182.0 47
  429.0 6764.0 99
  430.0 31876.0 469
  431.0 15011.0 221
  432.0 3115.0 46
  576.0 2392.0 35
  577.0 2985.0 44
//

Imprint Feedback
system version 2.2
Copyright © 2006 MassBank Project; 2011 NORMAN Association; 2021 MassBank Consortium
Responsible: Dr. Tobias Schulze
de.NBI logo
EAWAG logo
fnr logo
IPB logo
NORMAN logo
UFZ logo
LCSB logo
HBM4EU logo
nfdi4chem logo