ACCESSION: MSBNK-RIKEN_ReSpect-PS043003
RECORD_TITLE: Puerarin, 4',7-dihydroxy-8-C-glucosylisoflavone, kakonein, daidzein-8-C-glucoside, Ddze-8-C-Glc, 8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one , 8-Glucosyldaidzein; 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, 1233 S.
COMMENT: PRIMe compound in-house ID H0038
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$NAME: Puerarin
CH$NAME: 4',7-dihydroxy-8-C-glucosylisoflavone
CH$NAME: kakonein
CH$NAME: daidzein-8-C-glucoside
CH$NAME: Ddze-8-C-Glc
CH$NAME: 8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: 8-Glucosyldaidzein
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavone CLASS3 Daidzein glycoside
CH$FORMULA: C₂₁H₂₀O₉
CH$EXACT_MASS: 416.382
CH$SMILES: C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2
CH$LINK: CAS 3681-99-0
CH$LINK: KEGG C10524
CH$LINK: PUBCHEM CID:5281807
CH$LINK: INCHIKEY HKEAFJYKMMKDOR-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 30

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

PK$SPLASH: splash10-00kb-0079700000-e28287d755c0c268c368
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  267.0 6493.0 138
  296.0 10842.0 231
  297.0 46855.0 999
  298.0 6419.0 137
  320.0 3583.0 76
  321.0 7064.0 151
  327.0 3444.0 73
  350.0 3367.0 72
  351.0 11694.0 249
  362.0 2722.0 58
  363.0 8357.0 178
  380.0 8936.0 191
  381.0 18254.0 389
  382.0 3469.0 74
  398.0 4810.0 103
  399.0 10952.0 234
  414.0 1808.0 39
  415.0 4209.0 90
  416.0 14417.0 307
  417.0 43167.0 920
  418.0 5031.0 107
//