4-Pyridoxate; MS2; QqQ; positive; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS104101
RECORD_TITLE 4-Pyridoxate; 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, P9630.
COMMENTS PRIMe compound in-house ID N0099
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 4-Pyridoxate
CH$ NAME 4-PA
CH$ NAME 4-Pyridoxic acid
CH$ NAME 4-Pyridoxylic acid
CH$ NAME 4-Pyridoxinic acid
CH$ NAME 4-Pyridoxinsaeure
CH$ NAME 3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid
CH$ NAME 2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpyridine
CH$ NAME 3-Hydroxy-5-(hydroxymethyl)-2-methylisonicotinic acid
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Vitamin
CH$ FORMULA C8H9NO4
CH$ EXACT_MASS 183.053
CH$ LINK CAS 82-82-6
CH$ LINK KEGG C00847 LinkIcon
CH$ LINK PUBCHEM CID 6723 LinkIcon
CH$ SMILES CC1=NC=C(C(=C1O)C(=O)O)CO
CH$ INCHI InChI=1/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/f/h12H
CH$ IUPAC 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carboxylic 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 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 184.19
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
166
106892
50
183
236642
112
184
2105174
999

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