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MassBank Record: MSBNK-RIKEN_ReSpect-PS085504

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: MSBNK-RIKEN_ReSpect-PS085504
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 POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 451.38

PK$SPLASH: splash10-000i-0390000000-8970c8b9979c01d80631
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  85.0 3903.0 39
  145.0 3842.0 38
  153.0 13060.0 130
  162.0 3213.0 32
  163.0 29945.0 299
  179.0 6754.0 67
  271.0 4425.0 44
  288.0 21843.0 218
  289.0 100069.0 999
  290.0 6293.0 63
//

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