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MassBank Record: MSBNK-RIKEN_ReSpect-PS086201

Ononin; LC-ESI-QQ; MS2

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

ACCESSION: MSBNK-RIKEN_ReSpect-PS086201
RECORD_TITLE: Ononin; 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, 1241 S.
COMMENT: PRIMe compound in-house ID S0305
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$NAME: Glucosyl-7-O-formononetin
CH$NAME: Fmnn-7-Glc
CH$NAME: Ononin
CH$NAME: formononetin-7-O-glucoside
CH$NAME: 4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside
CH$NAME: Formononetin-7-O-beta-D-glucopyranoside
CH$NAME: calycosin-7-O-beta-D-glucoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavone CLASS3 Formononetin glycoside
CH$FORMULA: C22H22O9
CH$EXACT_MASS: 430.409
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
CH$IUPAC: InChI=1S/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
CH$LINK: CAS 486-62-4
CH$LINK: KEGG C10509
CH$LINK: PUBCHEM CID:442813
CH$LINK: INCHIKEY MGJLSBDCWOSMHL-MIUGBVLSSA-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 431.4

PK$SPLASH: splash10-001i-0000900000-8d92f94429b532d770ca
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  269.0 84226.0 104
  430.0 164264.0 202
  431.0 810628.0 999
  432.0 91593.0 113
//

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