Agmatine sulfate salt; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS066002
RECORD_TITLE Agmatine sulfate salt; 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, A7127.
COMMENTS PRIMe compound in-house ID S0047
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 Agmatine sulfate salt
CH$ NAME 1-Amino-4-guanidinobutane sulfate salt
CH$ NAME 4-Guanidinobutylamine sulfate salt
CH$ NAME N-(4-Aminobutyl)guanidine sulfate salt
CH$ COMPOUND_CLASS CLASS1 Alkaloid
CH$ COMPOUND_CLASS CLASS2 Polyamine
CH$ COMPOUND_CLASS CLASS3 Agmatine
CH$ FORMULA C5H14N4
CH$ EXACT_MASS 130.121
CH$ LINK CAS 306-60-5
CH$ LINK KEGG C00179 LinkIcon
CH$ LINK PUBCHEM CID 199 LinkIcon
CH$ SMILES C(CCN=C(N)N)CN
CH$ INCHI InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/f/h7-8H2
CH$ IUPAC 2-(4-aminobutyl)guanidine
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 131.12
PK$ NUM_PEAK 11
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
30
3673
51
59
3280
46
60
25567
361
69
7969
112
70
3331
47
71
11554
163
72
70672
999
97
2364
33
114
9474
133
130
3378
47
131
12332
174

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