Dataset

Niacin; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00519 contains the MS2 mass spectrum of Niacin with the InChIkey PVNIIMVLHYAWGP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
SMILES OC(=O)c(c1)cncc1
InChI Key PVNIIMVLHYAWGP-UHFFFAOYSA-N
Molecular Formula C6H5NO2
Exact Mass 123.032 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00519
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
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    NIACIN rxnorm
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    NIACOR clinicaltrials
    WAMPOCAP clinicaltrials
    NIASPAN clinicaltrials
    NICOTINIC ACID clinicaltrials
    NICOLAR clinicaltrials
    HY-B0143 MedChemExpress
    117629482 PubChem
    DTXSID1020932 EPA CompTox Dashboard
    2835 DrugCentral
    ZINC000000001795 ZINC
    J2.809F Nikkaji
    NICOAC CCDC
    NIACOR rxnorm
    NIO PDBe
    87550957 PubChem: Drugs of the Future
    C00253 KEGG Ligand
    DB00627 DrugBank
    CHEMBL573 ChEMBL
    1588 Guide to Pharmacology
    15940 ChEBI
    SAM002554917 NIH Clinical Collection
    1594 Guide to Pharmacology
    MTBLC15940 Metabolights
    CB0276607 ChemicalBook
    niacin DailyMed
    221654 Brenda
    43567 Brenda
    11184 Brenda
    1029 Brenda
    145298 Brenda
    171408 Brenda
    50899 Brenda
    43365 Brenda
    143710 Brenda
    HMDB0001488 Human Metabolome Database
    1282 Brenda
    45153 Brenda
    107144 Brenda
    51559 Brenda
    MCULE-3788394698 Mcule
    SCHEMBL1433 SureChEMBL
    20027733 NMRShiftDB
    938 PubChem
    PD001840 ProbesDrugs
    SCHEMBL16147135 SureChEMBL
    nicotinic acid Atlas
    2679MF687A FDA SRS
    LSM-4676 LINCS
    123574-58-3 ACToR
    59-67-6 ACToR
    PA450617 PharmGKB
    Niacin(Nicotinic-acid) Selleck
    15146539 PubChem: Thomson Pharma
    503323 eMolecules
    28295293 eMolecules
    The data in this table is sourced from UniChem at EBI.