ACCESSION: MSBNK-RIKEN_ReSpect-PS068004
RECORD_TITLE: Formononetol, Neochanin, Formononectin, 7-Hydroxy-4'-Methoxyisoflavone, 7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone, Biochanin B, 7-Hydroxy-3-(4-methoxyphenyl)chromen-4-one, Formononetin, 7-Hydroxy-3-(4-methoxyphenyl)chromone; 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 Wako/Calbiochem, 507-41421/344215.
COMMENT: PRIMe compound in-house ID S0068
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$NAME: Formononetol
CH$NAME: Neochanin
CH$NAME: Formononectin
CH$NAME: 7-Hydroxy-4'-Methoxyisoflavone
CH$NAME: 7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone
CH$NAME: Biochanin B
CH$NAME: 7-Hydroxy-3-(4-methoxyphenyl)chromen-4-one
CH$NAME: Formononetin
CH$NAME: 7-Hydroxy-3-(4-methoxyphenyl)chromone
CH$COMPOUND_CLASS: CLASS1 Flavonoid CLASS2 Isoflavone CLASS3 Formononetin
CH$FORMULA: C₁₆H₁₂O₄
CH$EXACT_MASS: 268.268
CH$SMILES: COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
CH$IUPAC: InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
CH$LINK: CAS 485-72-3
CH$LINK: KEGG C00858
CH$LINK: PUBCHEM CID:5280378
CH$LINK: INCHIKEY HKQYGTCOTHHOMP-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 269.28

PK$SPLASH: splash10-014i-0090000000-2b2cf533e2441e91889e
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  118.0 3332.0 73
  133.0 1449.0 32
  136.0 2374.0 52
  197.0 1557.0 34
  198.0 1691.0 37
  213.0 7572.0 166
  225.0 3367.0 74
  226.0 7953.0 175
  237.0 4284.0 94
  252.0 2196.0 48
  253.0 14945.0 328
  254.0 5038.0 111
  265.0 1719.0 38
  266.0 2242.0 49
  267.0 7845.0 172
  268.0 17195.0 378
  269.0 45472.0 999
  270.0 2782.0 61
//