ReSpect |
ACCESSION
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Nicotinic Acid; MS2; QqQ; positive; CE 10 V
2009.2.9 Copyright(C) 2008 Plant Science Center, RIKEN
Record Data
Tag | Sub Tag | Data |
---|---|---|
ACCESSION | PS007601 | |
RECORD_TITLE | Nicotinic Acid; MS2; QqQ; positive; 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 WAKO, 142-01232. | |
COMMENTS | PRIMe compound in-house ID 76 | |
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 | Nicotinic Acid | |
CH$ NAME | Vitamin B3 | |
CH$ NAME | Niacin | |
CH$ NAME | Nicotinate | |
CH$ NAME | 3-Picolinic acid | |
CH$ NAME | Pyridine-3-carbonic acid | |
CH$ NAME | Pellagra preventive factor | |
CH$ COMPOUND_CLASS | CLASS1 | Other |
CH$ COMPOUND_CLASS | CLASS2 | Vitamin |
CH$ FORMULA | C6H5NO2 | |
CH$ EXACT_MASS | 123.032 | |
CH$ LINK | CAS | 59-67-6 |
CH$ LINK | KEGG |
C00253
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CH$ LINK | PUBCHEM |
CID 938
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CH$ SMILES | C1=CC(=CN=C1)C(=O)O | |
CH$ INCHI | InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)/f/h8H | |
CH$ IUPAC | pyridine-3-carboxylic 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 | 10 |
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 | 124.08 |
PK$ NUM_PEAK | 2 | |
PK$ PEAK |
m/z int. rel.int. ![]() ![]() ![]()
123
442765
113
124
3894252
999
|