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MassBank Record: PS040004

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

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

ACCESSION: PS040004
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 40

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

PK$SPLASH: splash10-00di-1590000000-337676391a09c9739379
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  69.0 1782.0 38
  90.0 1688.0 36
  91.0 12487.0 266
  119.0 7779.0 166
  145.0 4112.0 88
  147.0 1951.0 42
  148.0 2275.0 49
  149.0 6730.0 144
  152.0 6601.0 141
  153.0 23932.0 510
  159.0 2831.0 60
  169.0 1982.0 42
  197.0 1889.0 40
  214.0 1554.0 33
  215.0 6930.0 148
  242.0 1572.0 34
  243.0 3134.0 67
  253.0 1920.0 41
  268.0 3202.0 68
  269.0 4845.0 103
  270.0 23288.0 497
  271.0 46835.0 999
  272.0 3935.0 84
//

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