ACCESSION: MSBNK-RIKEN_ReSpect-PS046210
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 40

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

PK$SPLASH: splash10-001i-0050920000-d435cb13d0887c97dfff
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  283.0 5398.0 95
  284.0 14041.0 248
  285.0 56554.0 999
  429.0 7110.0 126
  430.0 44225.0 781
  431.0 43747.0 773
  432.0 19583.0 346
  576.0 9059.0 160
  577.0 14039.0 248
  578.0 8927.0 158
//