Ibuprofen; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS025302
RECORD_TITLE Ibuprofen; 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 SIGMA, I4883.
COMMENTS PRIMe compound in-house ID 253
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 Ibuprofen
CH$ NAME alpha-Methyl-4-(isobutyl)phenylacetic acid
CH$ NAME 4-Isobutylhydratropic acid
CH$ NAME alpha-p-Isobutylphenylpropionic acid
CH$ NAME Balkaprofen
CH$ NAME Alaxan
CH$ NAME Algofen
CH$ NAME Amibufen
CH$ NAME Antarene
CH$ NAME Betaprofen
CH$ NAME Anflagen
CH$ NAME Brufen
CH$ NAME Butylenin
CH$ NAME Ibuprocin
CH$ NAME Mynosedin
CH$ NAME Nobfelon
CH$ NAME Napacetin
CH$ NAME Nurofen
CH$ NAME Roidenin
CH$ NAME Unipron
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Other
CH$ COMPOUND_CLASS CLASS3 Ibuprofen
CH$ FORMULA C13H18O2
CH$ EXACT_MASS 206.13
CH$ LINK CAS 15687-27-1
CH$ LINK KEGG C01588 LinkIcon
CH$ LINK PUBCHEM CID 3672 LinkIcon
CH$ SMILES CC(C)CC1=CC=C(C=C1)C(C)C(=O)O
CH$ INCHI InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15)/f/h14H
CH$ IUPAC 2-[4-(2-methylpropyl)phenyl]propanoic acid
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 207.17
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
81
3838
30
206
16288
128
207
126540
999

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