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MassBank Record: PS086806

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: PS086806
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 60

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

PK$SPLASH: splash10-0019-0090000000-509565d1a181e219395b
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  151.0 3571.0 35
  152.0 12937.0 128
  229.0 3382.0 34
  242.0 3413.0 34
  253.0 3181.0 32
  269.0 7719.0 77
  270.0 9798.0 97
  282.0 4224.0 42
  283.0 20604.0 204
  284.0 45852.0 454
  285.0 100801.0 999
  286.0 18013.0 179
//

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