beta-Nicotinamide adenine dinucleotide phosphate oxidized form sodium salt hydrate ; MS2; QqQ; negative; CE 10 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS013407
RECORD_TITLE beta-Nicotinamide adenine dinucleotide phosphate oxidized form sodium salt hydrate ; MS2; QqQ; negative; CE 10 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, N0505.
COMMENTS PRIMe compound in-house ID 134
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 beta-Nicotinamide adenine dinucleotide phosphate oxidized form sodium salt hydrate
CH$ NAME beta-NADP
CH$ NAME TPN
CH$ NAME Triphosphopyridine nucleotide sodium salt hydrate
CH$ NAME Coenzyme II Sodium Salt
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Other
CH$ COMPOUND_CLASS CLASS3 Other
CH$ FORMULA C21H29N7O17P3
CH$ EXACT_MASS 744.083
CH$ LINK CAS 53-59-8
CH$ LINK KEGG C00006 LinkIcon
CH$ LINK PUBCHEM CID 5886 LinkIcon
CH$ SMILES C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O)C(=O)N
CH$ INCHI InChI=1/C21H28N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1-4,7-8,10-11,13-16,20-21,29-31H,5-6H2,(H7-,22,23,24,25,32,33,34,35,36,37,38,39)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H29N7O17P3/h33-34,36,38H,22-23H2/q+1
CH$ IUPAC [(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methyl [[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
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 10
AC$ ANALYTICAL_CONDITION SPECTRUM_TYPE Q
AC$ ANALYTICAL_CONDITION DATAFORMAT CENTROID
AC$ ANALYTICAL_CONDITION MODE NEGATIVE
MS$ FOCUSED_ION ION_TYPE [M-H]-
MS$ FOCUSED_ION PRECURSOR_M/Z 743.51
PK$ NUM_PEAK 3
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
742
13881
150
743
92005
999
744
13997
151

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