Carbamoyl-DL-aspartic acid; MS2; QqQ; positive; CE 30 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS104803
RECORD_TITLE Carbamoyl-DL-aspartic acid; MS2; QqQ; positive; CE 30 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 Wako/Alfa Aesar, 503-77911/923-37-5.
COMMENTS PRIMe compound in-house ID N0106
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 Carbamoyl-DL-aspartic acid
CH$ NAME N-Carbamoylaspartate
CH$ NAME Ureidosuccinic acid
CH$ NAME N-(aminocarbonyl)-DL-aspartic acid
CH$ NAME N-Carbamyl-DL-aspartic acid
CH$ COMPOUND_CLASS CLASS1 Amino acid
CH$ COMPOUND_CLASS CLASS2 Aspartic acid
CH$ FORMULA C5H8N2O5
CH$ EXACT_MASS 176.043
CH$ LINK CAS 923-37-5
CH$ LINK KEGG C00438 LinkIcon
CH$ LINK PUBCHEM CID 93072 LinkIcon
CH$ SMILES C(C(C(=O)O)NC(=O)N)C(=O)O
CH$ INCHI InChI=1/C5H8N2O5/c6-5(12)7-2(4(10)11)1-3(8)9/h2H,1H2,(H,8,9)(H,10,11)(H3,6,7,12)/t2-/m0/s1/f/h7-8,10H,6H2
CH$ IUPAC (2S)-2-(carbamoylamino)butanedioic 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 30
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 177.17
PK$ NUM_PEAK 12
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
43
5854
98
45
2317
39
46
5315
89
70
6489
109
73
9046
152
74
59119
999
87
5554
93
88
22381
378
92
2356
39
116
3017
50
133
3917
66
134
2319
39

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