L-Citrulline; MS2; QqQ; positive; CE 30 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS118903
RECORD_TITLE L-Citrulline; 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 SIGMA, C7629.
COMMENTS PRIMe compound in-house ID V0063
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 L-Citrulline
CH$ NAME Cit
CH$ NAME Orn(carbamoyl)
CH$ NAME N5-Carbamoyl-L-ornithine
CH$ NAME delta-Ureidonorvaline
CH$ NAME L-2-Amino-5-ureidovaleric acid
CH$ NAME (S)-2-Amino-5-ureidopentanoic acid
CH$ NAME Sitrulline
CH$ COMPOUND_CLASS CLASS1 Amino acid
CH$ COMPOUND_CLASS CLASS2 Citrulline
CH$ FORMULA C6H13N3O3
CH$ EXACT_MASS 175.095
CH$ LINK CAS 372-75-8
CH$ LINK KEGG C00327 LinkIcon
CH$ LINK PUBCHEM CID 9750 LinkIcon
CH$ SMILES C(CC(C(=O)O)N)CNC(=O)N
CH$ INCHI InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2
CH$ IUPAC (2S)-2-amino-5-(carbamoylamino)pentanoic 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 176.21
PK$ NUM_PEAK 6
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
69
43249
251
70
171849
999
112
13843
80
113
61984
360
159
14804
86
176
7073
41

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