ACCESSION: MSBNK-RIKEN_ReSpect-PS085505
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 50

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

PK$SPLASH: splash10-0gw0-1950000000-f730f5bf9191ec2358a3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  41.0 1652.0 39
  57.0 1338.0 31
  84.0 2627.0 62
  85.0 6719.0 158
  96.0 1678.0 39
  117.0 1314.0 31
  145.0 2001.0 47
  152.0 6097.0 143
  153.0 33168.0 781
  162.0 10056.0 237
  163.0 42453.0 999
  179.0 3277.0 77
  287.0 2806.0 66
  288.0 14549.0 342
  289.0 34022.0 801
  290.0 4877.0 115
  291.0 1506.0 35
//