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MassBank Record: PS068009

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

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

ACCESSION: PS068009
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 267.25

PK$SPLASH: splash10-0udi-0090000000-b1a934ebeea3f4ebebbe
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  251.0 20967.0 215
  252.0 97505.0 999
  266.0 3465.0 36
  267.0 31071.0 318
//

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