Methylglyoxal solution ; MS2; QqQ; positive; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS056001
RECORD_TITLE Methylglyoxal solution ; MS2; QqQ; positive; CE 10 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, M0252.
COMMENTS PRIMe compound in-house ID T0068
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 Methylglyoxal solution
CH$ NAME Pyruvaldehyde
CH$ NAME Pyruvic aldehyde
CH$ NAME Acetylformaldehyde
CH$ NAME alpha-Ketopropionaldehyde
CH$ NAME Propanolone
CH$ NAME 2-Oxopropionaldehyde
CH$ NAME 2-Oxopropanal
CH$ NAME Propanedione
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Other
CH$ COMPOUND_CLASS CLASS3 Glyoxal
CH$ FORMULA C3H4O2
CH$ EXACT_MASS 72.021
CH$ LINK CAS 78-98-8
CH$ LINK KEGG C00546 LinkIcon
CH$ LINK PUBCHEM CID 880 LinkIcon
CH$ SMILES CC(=O)C=O
CH$ INCHI InChI=1/C3H4O2/c1-3(5)2-4/h2H,1H3
CH$ IUPAC 2-oxopropanal
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 10
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 72.97
PK$ NUM_PEAK 2
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
72
26824
321
73
83291
999

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