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MassBank Record: PS085509

2',3,3',4,4'-Pentahydroxy-4'-glucosylchalcone, Marein, Okan-4p-Glc, okanin-4'-O-glucoside; LC-ESI-QQ; MS2

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

ACCESSION: PS085509
RECORD_TITLE: 2',3,3',4,4'-Pentahydroxy-4'-glucosylchalcone, Marein, Okan-4p-Glc, okanin-4'-O-glucoside; 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, 0059 S.
COMMENT: PRIMe compound in-house ID S0298
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$NAME: 2',3,3',4,4'-Pentahydroxy-4'-glucosylchalcone
CH$NAME: Marein
CH$NAME: Okan-4p-Glc
CH$NAME: okanin-4'-O-glucoside
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Chalcone CLASS3 Okanin glycoside
CH$FORMULA: C21H22O11
CH$EXACT_MASS: 450.396
CH$SMILES: C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2
CH$LINK: CAS 535-96-6
CH$LINK: PUBCHEM CID:6441269
CH$LINK: INCHIKEY XGEYXJDOVMEJNG-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 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 449.43

PK$SPLASH: splash10-000b-0340900000-cca9faad9ab5ef1582f3
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  135.0 10738.0 202
  151.0 23650.0 444
  286.0 10033.0 188
  287.0 34131.0 641
  431.0 1741.0 33
  448.0 19882.0 373
  449.0 53180.0 999
  450.0 9228.0 173
//

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