Formononetin; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS068002
RECORD_TITLE Formononetin; MS2; QqQ; positive; CE 20 V
DATE 2009.2.9
AUTHORS Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
COPYRIGHT Copyright(C) 2008 Plant Science Center, RIKEN
COMMENTS Build 5
COMMENTS Data acquisition and generation is financially supported in part by CREST/JST.
COMMENTS Source compound Wako/Calbiochem, 507-41421/344215.
COMMENTS PRIMe compound in-house ID S0068
COMMENTS This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENTS The spectral data and services are available to the research and academic community only.
COMMENTS All users must cite follwing literature in publication(s).
PUBLICATION Sawada et al Widely targeted metabolomics based on large-scale MS/MS data for elucidating metabolite accumulation patterns in plants. Plant Cell Physiol(2009) 50:37-47:doi:10.1093/pcp/pcn183
STRUCTURE_FILE_NAME N/A
CH$ NAME Formononetin
CH$ NAME Formononectin
CH$ NAME Formononetol
CH$ NAME Biochanin B
CH$ NAME Neochanin
CH$ NAME 7-Hydroxy-4'-Methoxyisoflavone
CH$ NAME 7-Hydroxy-3-(4-methoxyphenyl)chromone
CH$ NAME 7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone
CH$ NAME 7-Hydroxy-3-(4-methoxyphenyl)chromen-4-one
CH$ COMPOUND_CLASS CLASS1 Flavonoid
CH$ COMPOUND_CLASS CLASS2 Isoflavone
CH$ COMPOUND_CLASS CLASS3 Formononetin
CH$ FORMULA C16H12O4
CH$ EXACT_MASS 268.073
CH$ LINK CAS 485-72-3
CH$ LINK KEGG C00858 LinkIcon
CH$ LINK PUBCHEM CID 5280378 LinkIcon
CH$ SMILES COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
CH$ INCHI InChI=1/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$ IUPAC 7-hydroxy-3-(4-methoxyphenyl)chromen-4-one
AC$ INSTRUMENT TQD, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE Flow-injection QqQ/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION PRECURSOR_SELECTION Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_EQUIPMENT Q
AC$ ANALYTICAL_CONDITION FRAGMENTATION_METHOD LOW-ENERGY CID
AC$ ANALYTICAL_CONDITION COLLISION_ENERGY 20
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 269.28
PK$ NUM_PEAK 2
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
268
118925
204
269
581801
999

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