Nicotinamide; MS2; QqQ; positive; CE 20 V

2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN

Record Data

Tag Sub Tag Data
ACCESSION PS030802
RECORD_TITLE Nicotinamide; 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, N3376.
COMMENTS PRIMe compound in-house ID 308
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 Nicotinamide
CH$ NAME NAM
CH$ NAME Vitamin B3
CH$ NAME Vitamin PP
CH$ NAME Niacinamide
CH$ NAME Nicotinic acid amide
CH$ NAME Pyridine-3-carboxylic acid amide
CH$ NAME Amide PP
CH$ NAME Benicot
CH$ NAME Delonin amide
CH$ NAME Amnicotin
CH$ NAME Endobion
CH$ NAME Nicobion
CH$ NAME Pelonin amide
CH$ NAME 3-Pyridinecarboxamide
CH$ COMPOUND_CLASS CLASS1 Other
CH$ COMPOUND_CLASS CLASS2 Vitamin
CH$ FORMULA C6H6N2O
CH$ EXACT_MASS 122.048
CH$ LINK CAS 98-92-0
CH$ LINK KEGG C00153 LinkIcon
CH$ LINK PUBCHEM CID 936 LinkIcon
CH$ SMILES C1=CC(=CN=C1)C(=O)N
CH$ INCHI InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2
CH$ IUPAC pyridine-3-carboxamide
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 123.08
PK$ NUM_PEAK 5
PK$ PEAK m/z int. rel.int.
[-] m/z
[-] Intensity
[-] Relative intensity
79
20804
40
80
146491
284
121
17699
34
122
111523
216
123
513691
999

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