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MassBank Record: PS092208

Kaempferol-3-O-alpha-L-arabinoside, Kaempferol-3-O-alpha-L-arabinopyranoside, Kaem-3-Ara; LC-ESI-QQ; MS2

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

ACCESSION: PS092208
RECORD_TITLE: Kaempferol-3-O-alpha-L-arabinoside, Kaempferol-3-O-alpha-L-arabinopyranoside, Kaem-3-Ara; 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-000689.
COMMENT: PRIMe compound in-house ID T0154
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$NAME: Kaempferol-3-O-alpha-L-arabinoside
CH$NAME: Kaempferol-3-O-alpha-L-arabinopyranoside
CH$NAME: Kaem-3-Ara
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C20H18O10
CH$EXACT_MASS: 418.354
CH$SMILES: C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
CH$IUPAC: InChI=1S/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2
CH$LINK: CAS 99882-10-7
CH$LINK: PUBCHEM CID:5481882
CH$LINK: INCHIKEY RNVUDWOQYYWXBJ-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 20

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 417.39

PK$SPLASH: splash10-014i-0000900000-31bf9376fcb426d8fd74
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  284.0 8468.0 74
  416.0 45351.0 398
  417.0 113937.0 999
  418.0 21654.0 190
//

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