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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. ![]() ![]() ![]()
69.0709
480.9
176
86.0954
2728
999
132.1024
258.4
94
|