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MassBank Record: MSBNK-RIKEN_ReSpect-PS043806

4'-hydroxyisoflavone-7-O-glucoside, Daidzein-7-O-glucoside, Daidzoside, Cannabiscetin, Daidzin, Ddzi, 7,4'-Dihydroxyisoflavone 7-glucoside, Glucosyl-7-daidzein; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS043806
RECORD_TITLE: 4'-hydroxyisoflavone-7-O-glucoside, Daidzein-7-O-glucoside, Daidzoside, Cannabiscetin, Daidzin, Ddzi, 7,4'-Dihydroxyisoflavone 7-glucoside, Glucosyl-7-daidzein; 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 WAKO/ 309-05161.
COMMENT: PRIMe compound in-house ID H0046
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$NAME: 4'-hydroxyisoflavone-7-O-glucoside
CH$NAME: Daidzein-7-O-glucoside
CH$NAME: Daidzoside
CH$NAME: Cannabiscetin
CH$NAME: Daidzin
CH$NAME: Ddzi
CH$NAME: 7,4'-Dihydroxyisoflavone 7-glucoside
CH$NAME: Glucosyl-7-daidzein
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(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
CH$IUPAC: InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2
CH$LINK: CAS 552-66-9
CH$LINK: KEGG C10216
CH$LINK: PUBCHEM CID:107971
CH$LINK: INCHIKEY KYQZWONCHDNPDP-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 417.41

PK$SPLASH: splash10-0a4i-0190000000-3bb2d8555d8ee711e50f
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  137.0 6689.0 62
  198.0 5660.0 53
  199.0 14692.0 137
  252.0 3796.0 35
  253.0 10138.0 94
  254.0 49377.0 460
  255.0 107316.0 999
  256.0 14572.0 136
//

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