beta-Nicotinamide mononucleotide; MS2; QqQ; positive; CE 30 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS038703
RECORD_TITLE beta-Nicotinamide mononucleotide; 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, N3501.
COMMENTS PRIMe compound in-house ID 387
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 mononucleotide
CH$ NAME beta-NMN
CH$ NAME Nicotinamide ribotide
CH$ NAME beta-Nicotinamide ribose monophosphate
CH$ NAME Nicotinamide-1-ium-1-beta-D-ribofuranoside 5'-phosphate
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Vitamin
CH$ FORMULA C11H15N2O8P
CH$ EXACT_MASS 334.056
CH$ LINK CAS 1094-61-7
CH$ LINK KEGG C00455 LinkIcon
CH$ LINK PUBCHEM CID 14180 LinkIcon
CH$ SMILES C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N
CH$ INCHI InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1/f/h17H,12H2
CH$ IUPAC [(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-ium-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 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 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 335.26
PK$ NUM_PEAK 4
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
96
53730
90
97
192481
325
122
91338
154
123
589938
999

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