Dataset

Biotin; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00018 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 OC(=O)CCCC[C@H](S1)[C@@]([H])(N2)[C@@]([H])(NC(=O)2)C1
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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00018
Version
Author
Maintainer
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MetadataPublished 2016-01-19
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
    C00120 KEGG Ligand
    CHEMBL857 ChEMBL
    15956 ChEBI
    BTN PDBe
    DTXSID7022679 EPA CompTox Dashboard
    MD-1003 clinicaltrials
    BIOTIN CCDC
    BIOTIN DailyMed
    BIOTIN rxnorm
    12 BindingDB
    D-BIOTIN rxnorm
    HY-B0511 MedChemExpress
    J94.599D Nikkaji
    BIOTIN clinicaltrials
    4787 Guide to Pharmacology
    373 DrugCentral
    ZINC000035024346 ZINC
    171548 PubChem
    60018865 NMRShiftDB
    PD010231 ProbesDrugs
    6SO6U10H04 FDA SRS
    LSM-3994 LINCS
    14823272 PubChem: Thomson Pharma
    15720-24-8 ACToR
    biotin-vitamin-b7 Selleck
    PA448625 PharmGKB
    14798470 PubChem: Thomson Pharma
    56846-45-8 ACToR
    1970569 eMolecules
    481810 eMolecules
    CB3271542 ChemicalBook
    biotin DailyMed
    MTBLC15956 Metabolights
    29884 Brenda
    20214 Brenda
    12729 Brenda
    143 Brenda
    HMDB0000030 Human Metabolome Database
    MCULE-7440963355 Mcule
    SCHEMBL8763 SureChEMBL
    The data in this table is sourced from UniChem at EBI.