L-Pyroglutamic acid; MS2; QqQ; negative; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS028708
RECORD_TITLE L-Pyroglutamic acid; MS2; QqQ; negative; 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, P5960.
COMMENTS PRIMe compound in-house ID 287
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 L-Pyroglutamic acid
CH$ NAME pGlu
CH$ NAME pyroGlu
CH$ NAME Pyroglutamate
CH$ NAME Pidolic acid
CH$ NAME L-Glutimic acid
CH$ NAME L-5-Oxoproline
CH$ NAME (S)-(?)-2-Pyrrolidone-5-carboxylic acid
CH$ NAME (S)-5-Oxo-2-pyrrolidinecarboxylic acid
CH$ NAME L-a-Aminoglutaric Acid Lactam
CH$ NAME L-5-Oxo-2-pyrrolidinecarboxylic acid
CH$ NAME Pidolic acid
CH$ COMPOUND_CLASS CLASS1 Amino acid
CH$ COMPOUND_CLASS CLASS2 Proline
CH$ FORMULA C5H7NO3
CH$ EXACT_MASS 129.042
CH$ LINK CAS 98-79-3
CH$ LINK KEGG C01879 LinkIcon
CH$ LINK PUBCHEM CID 7405 LinkIcon
CH$ SMILES C1CC(=O)NC1C(=O)O
CH$ INCHI InChI=1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m0/s1/f/h6,8H
CH$ IUPAC (2S)-5-oxopyrrolidine-2-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 20
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 128.04
PK$ NUM_PEAK 2
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
127
10505
108
128
97122
999

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