ACCESSION: MSBNK-RIKEN_ReSpect-PS042206
RECORD_TITLE: Kaem-3-Glc, Astragalin, Kaempferol-3-beta-D-glucopyranoside, kaempferol-3-O-glucoside, Astragaline, 4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-); 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, 1243 S.
COMMENT: PRIMe compound in-house ID H0030
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$NAME: Kaem-3-Glc
CH$NAME: Astragalin
CH$NAME: Kaempferol-3-beta-D-glucopyranoside
CH$NAME: kaempferol-3-O-glucoside
CH$NAME: Astragaline
CH$NAME: 4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-)
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Flavonol CLASS3 Kaempferol glycoside
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.38
CH$SMILES: C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2
CH$LINK: CAS 480-10-4
CH$LINK: KEGG C12249
CH$LINK: PUBCHEM CID:5282102
CH$LINK: INCHIKEY JPUKWEQWGBDDQB-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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 449.39

PK$SPLASH: splash10-000i-3090000000-d18760bf754651faac5b
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  43.0 6820.0 110
  45.0 3005.0 48
  61.0 1917.0 31
  68.0 2248.0 36
  69.0 8889.0 143
  73.0 2094.0 34
  81.0 2847.0 46
  85.0 18757.0 303
  97.0 3551.0 57
  121.0 2506.0 40
  127.0 2080.0 34
  284.0 2358.0 38
  285.0 3302.0 53
  286.0 39875.0 644
  287.0 61897.0 999
  288.0 5396.0 87
//