Dataset

Biotin

This MassBank record with Accession MSBNK-Fiocruz-FIO00020 contains the MS2 mass spectrum of Biotin with the InChIkey YBJHBAHKTGYVGT-ZKWXMUAHSA-N.

Chemical Info

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-FIO00020
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:38:38.514369
MetadataModified 2024-01-11T16:38:38.699587
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL857 ChEMBL
15956 ChEBI
BTN PDBe
DB00121 DrugBank
C00120 KEGG Ligand
1970569 eMolecules
481810 eMolecules
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
MCULE-7440963355 Mcule
SCHEMBL8763 SureChEMBL
BIOTIN CCDC
4787 Guide to Pharmacology
J94.599D Nikkaji
BIOTIN clinicaltrials
HY-B0511 MedChemExpress
BIOTIN rxnorm
12 BindingDB
D-BIOTIN rxnorm
MD-1003 clinicaltrials
DTXSID7022679 EPA CompTox Dashboard
373 DrugCentral
BIOTIN DailyMed
CB3271542 ChemicalBook
biotin DailyMed
29884 Brenda
ZINC000035024346 ZINC
20214 Brenda
MTBLC15956 Metabolights
12729 Brenda
143 Brenda
HMDB0000030 Human Metabolome Database
The data in this table is sourced from UniChem at EBI.