Dataset

biotin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+

This MassBank record with Accession MSBNK-MetaboLights-ML002701 contains the MS2 mass spectrum of biotin with the InChIkey YBJHBAHKTGYVGT-ZKWXMUAHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1
SMILES O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21
InChI Key YBJHBAHKTGYVGT-ZKWXMUAHSA-N
Molecular Formula C10H16N2O3S
Exact Mass 244.088 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-MetaboLights-ML002701
Version
Author
Maintainer
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MetadataPublished 2014-11-12
Related Molecule
  • 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00121 drugbank
    CHEBI:15956 chebi
    BTN rcsb_pdb
    CHEMBL857 chembl
    8763 surechembl
    171548 pubchem
    6SO6U10H04 fdasrs
    PD010231 probes_and_drugs
    BIOTIN CCDC
    12729 brenda
    143 brenda
    20214 brenda
    29884 brenda
    HMDB0000030 hmdb
    Molport-002-507-373 molport
    373 drugcentral
    12 bindingdb
    The data in this table is sourced from UniChem at EBI.