ACCESSION: MSBNK-RIKEN_ReSpect-PS092706
RECORD_TITLE: Kaem-3-Glc, Astragalin, Kaempferol-3-beta-D-glucopyranoside, Astragaline, Kaempferol-3-Glucoside, 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 AnalytiCon, NP-000542.
COMMENT: PRIMe compound in-house ID T0159
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: Astragaline
CH$NAME: Kaempferol-3-Glucoside
CH$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 449.42

PK$SPLASH: splash10-000i-3090000000-6b5975475cf97b1e45fe
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.0 2182.0 42
  43.0 1916.0 37
  53.0 1680.0 32
  55.0 4398.0 84
  57.0 2077.0 40
  69.0 3870.0 74
  71.0 1918.0 37
  84.0 3427.0 66
  85.0 14662.0 281
  97.0 1577.0 30
  126.0 2158.0 41
  153.0 4549.0 87
  285.0 9204.0 176
  286.0 25878.0 496
  287.0 52120.0 999
  288.0 3082.0 59
//