ACCESSION: MSBNK-RIKEN_ReSpect-PS043011
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 415.39

PK$SPLASH: splash10-014i-0090000000-2d2e696a9c26e20aaa3e
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  265.0 4923.0 76
  266.0 23950.0 370
  267.0 64578.0 999
  268.0 7136.0 110
  276.0 2008.0 31
  277.0 4957.0 77
  293.0 2857.0 44
  294.0 11361.0 176
  295.0 37143.0 575
  296.0 2438.0 38
  415.0 4080.0 63
//