L-Pyroglutamic acid; MS2; Q-Tof; [M+H]+

2008.7.25 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT102870
RECORD_TITLE L-Pyroglutamic acid; MS2; Q-Tof; [M+H]+
DATE 2008.7.25
AUTHORS Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
COPYRIGHT Copyright(C) 2009 Plant Science Center, RIKEN
COMMENTS Build 1 2009/06/24
COMMENTS Acquisition and generation of the data is financially supported in part by CREST/JST.
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$ NAME (2S)-5-oxopyrrolidine-2-carboxylic acid
CH$ COMPOUND_CLASS CLASS1 Amino acid
CH$ COMPOUND_CLASS CLASS2 Proline
CH$ FORMULA C5H7NO3
CH$ EXACT_MASS 129.11
CH$ LINK CAS 98-79-3
CH$ SMILES C1CC(=O)NC1C(=O)O
CH$ IUPAC 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
AC$ INSTRUMENT Q-Tof Premier, Waters
AC$ INSTRUMENT_TYPE N/A
AC$ ANALYTICAL_CONDITION MS_TYPE LC-Q-TOF/MS
AC$ ANALYTICAL_CONDITION IONIZATION ESI
AC$ ANALYTICAL_CONDITION SOURCE_TEMPERATURE 120 C
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 Ramp 5-45 V
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE TOF
AC$ ANALYTICAL_CONDITION DATAFORMAT Continuum
AC$ ANALYTICAL_CONDITION SOLVENT CH3CN/H2O
AC$ ANALYTICAL_CONDITION MODE POSITIVE
AC$ ANALYTICAL_CONDITION CAPILLARY_VOLTAGE 3.0 kV
AC$ ANALYTICAL_CONDITION SAMPLING_CONE 23.0 V
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 130.05039
PK$ NUM_PEAK 2
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
84.045
630
999
130.0504
147.1
233

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