alpha-Methyl-DL-serine; MS2; Q-Tof; [M+H]+

2008.7.25 Copyright(C) 2009 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PT103800
RECORD_TITLE alpha-Methyl-DL-serine; 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 alpha-Methyl-DL-serine
CH$ NAME DL-2-Methylserine
CH$ NAME 2-Amino-3-hydroxy-2-methylpropanoic Acid
CH$ NAME DL-2-Amino-3-hydroxy-2-methylpropionic Acid
CH$ NAME DL-alpha-(Hydroxymethyl)alanine
CH$ NAME (2R)-2-amino-3-hydroxy-2-methylpropanoic acid
CH$ COMPOUND_CLASS CLASS1 Amino acid
CH$ COMPOUND_CLASS CLASS2 Serine
CH$ FORMULA C4H9NO3
CH$ EXACT_MASS 119.12
CH$ LINK CAS 5424-29-3
CH$ SMILES CC(CO)(C(=O)O)N
CH$ IUPAC InChI=1/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)/t4-/m1/s1/f/h7H
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 120.06604
PK$ NUM_PEAK 6
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
56.0493
34.49
42
57.0358
8.33
10
74.0606
816.8
999
84.0443
66.85
81
102.0556
146.1
178
120.066
199.2
243

RIKEN Center for Sustainable Resource Science : Metabolomics Research Group, LC-MS Branch  |  Website policy  Creative Commons License   |   PRIMe