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MassBank Record: MSBNK-RIKEN_ReSpect-PS086805

astroside, Biochanin-alpha-7-Glucoside, Sissotrin, Sissostrin; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS086805
RECORD_TITLE: astroside, Biochanin-alpha-7-Glucoside, Sissotrin, Sissostrin; 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, 1244 S.
COMMENT: PRIMe compound in-house ID S0311
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$NAME: astroside
CH$NAME: Biochanin-alpha-7-Glucoside
CH$NAME: Sissotrin
CH$NAME: Sissostrin
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavone CLASS3 Biochanin glycoside
CH$FORMULA: C22H22O10
CH$EXACT_MASS: 446.408
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O
CH$IUPAC: InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3
CH$LINK: CAS 5928-26-7
CH$LINK: KEGG C05376
CH$LINK: PUBCHEM CID:5280781
CH$LINK: INCHIKEY LFEUICHQZGNOHD-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 50

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 447.38

PK$SPLASH: splash10-000i-0090000000-cc87ae1edd0fb91d701a
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  283.0 22854.0 78
  284.0 128501.0 436
  285.0 294145.0 999
  286.0 13144.0 45
//

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