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MassBank Record: PS093612

Kaem-3-Rha-7-Rha, Kaempferol-3-Rhamnoside-7-Rhamnoside, Kaempferitrin; LC-ESI-QQ; MS2

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

ACCESSION: PS093612
RECORD_TITLE: Kaem-3-Rha-7-Rha, Kaempferol-3-Rhamnoside-7-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 AnalytiCon, NP-001559.
COMMENT: PRIMe compound in-house ID T0168
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-Rhamnoside-7-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 60

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 577.55

PK$SPLASH: splash10-001r-0090100000-a78e1762cc733f4ae99c
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  255.0 3625.0 48
  282.0 19035.0 253
  283.0 47084.0 627
  284.0 42368.0 564
  285.0 75015.0 999
  429.0 7790.0 104
  430.0 10239.0 136
  431.0 8407.0 112
  432.0 3060.0 41
//

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