D-Alloisoleucine; MS2; Q-Tof; [M+H]+

2008.7.28 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT109750
RECORD_TITLE D-Alloisoleucine; MS2; Q-Tof; [M+H]+
DATE 2008.7.28
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 D-Alloisoleucine
CH$ NAME allo-Ile
CH$ NAME (2R,3S)-2-Amino-3-methylpentanoic acid
CH$ NAME (2R,3S)-2-Amino-3-methylvaleric acid
CH$ NAME (2R,3S)-2-amino-3-methylpentanoic acid
CH$ COMPOUND_CLASS CLASS1 Amino acid
CH$ COMPOUND_CLASS CLASS2 Isoleucine
CH$ FORMULA C6H13NO2
CH$ EXACT_MASS 131.17
CH$ LINK CAS 1509-35-9
CH$ SMILES CCC(C)C(C(=O)O)N
CH$ IUPAC InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1/f/h8H
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 132.10242
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
69.0709
480.9
176
86.0954
2728
999
132.1024
258.4
94

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