Ononin; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS086202
RECORD_TITLE Ononin; 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 EXTRASYNTHESE S.A, 1241 S.
COMMENTS PRIMe compound in-house ID S0305
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 Ononin
CH$ NAME Fmnn-7-Glc
CH$ NAME formononetin-7-O-glucoside
CH$ NAME Formononetin-7-O-beta-D-glucopyranoside
CH$ NAME 4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside
CH$ NAME Glucosyl-7-O-formononetin
CH$ NAME calycosin-7-O-beta-D-glucoside
CH$ COMPOUND_CLASS CLASS1 Flavonoid
CH$ COMPOUND_CLASS CLASS2 Isoflavone
CH$ COMPOUND_CLASS CLASS3 Formononetin glycoside
CH$ FORMULA C22H22O9
CH$ EXACT_MASS 430.126
CH$ LINK CAS 486-62-4
CH$ LINK KEGG C10509 LinkIcon
CH$ LINK PUBCHEM CID 442813 LinkIcon
CH$ SMILES COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O
CH$ INCHI InChI=1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
CH$ IUPAC 3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-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 431.4
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
268
129613
184
269
702718
999
431
52930
75

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