alpha-Methyl-DL-serine; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS038002
RECORD_TITLE alpha-Methyl-DL-serine; MS2; QqQ; positive; 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, M6877.
COMMENTS PRIMe compound in-house ID 380
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 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$ COMPOUND_CLASS CLASS1 Amino acid
CH$ COMPOUND_CLASS CLASS2 Serine
CH$ FORMULA C4H9NO3
CH$ EXACT_MASS 119.058
CH$ LINK CAS 5424-29-3
CH$ LINK KEGG C02115 LinkIcon
CH$ LINK PUBCHEM CID 439656 LinkIcon
CH$ SMILES CC(CO)(C(=O)O)N
CH$ INCHI InChI=1/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)/t4-/m1/s1/f/h7H
CH$ IUPAC (2R)-2-amino-3-hydroxy-2-methylpropanoic 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 POSITIVE
MS$ FOCUSED_ION ION_TYPE [M+H]+
MS$ FOCUSED_ION PRECURSOR_M/Z 120.09
PK$ NUM_PEAK 9
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
55
7572
34
56
38020
173
57
11138
50
73
40927
186
74
218968
999
84
18006
82
102
16214
73
119
13235
60
120
17033
77

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