ACCESSION: MSBNK-RIKEN_ReSpect-PS040003
RECORD_TITLE: 4',5,7-trihydroxyisoflavone, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4-benzopyrone, Genisterin, Genisteol, Gens, 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one, Genistein, Sophoricol; 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, 1097.
COMMENT: PRIMe compound in-house ID H0008
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$NAME: 4',5,7-trihydroxyisoflavone
CH$NAME: 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4-benzopyrone
CH$NAME: Genisterin
CH$NAME: Genisteol
CH$NAME: Gens
CH$NAME: 5,7-Dihydroxy-3-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: Genistein
CH$NAME: Sophoricol
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavone CLASS3 Genistein
CH$FORMULA: C₁₅H₁₀O₅
CH$EXACT_MASS: 270.24
CH$SMILES: C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O
CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
CH$LINK: CAS 446-72-0
CH$LINK: KEGG C06563
CH$LINK: PUBCHEM CID:5280961
CH$LINK: INCHIKEY TZBJGXHYKVUXJN-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 30

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 271.27

PK$SPLASH: splash10-00di-0090000000-f1126bd6d175c968787e
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  153.0 10402.0 30
  269.0 17896.0 52
  270.0 128550.0 374
  271.0 343271.0 999
  272.0 12154.0 35
//