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
BIOTIN DailyMed
BIOTIN rxnorm
D-BIOTIN rxnorm
BIOTIN clinicaltrials
MD-1003 clinicaltrials
HY-B0511 MedChemExpress
12 BindingDB
DTXSID7022679 EPA CompTox Dashboard
373 DrugCentral
SCHEMBL8763 SureChEMBL
4787 Guide to Pharmacology
J94.599D Nikkaji
BIOTIN CCDC
MCULE-7440963355 Mcule
1970569 eMolecules
481810 eMolecules
12729 Brenda
20214 Brenda
MTBLC15956 Metabolights
143 Brenda
HMDB0000030 Human Metabolome Database
ZINC000035024346 ZINC
CB3271542 ChemicalBook
29884 Brenda
biotin DailyMed
biotin-vitamin-b7 Selleck
PA448625 PharmGKB
15720-24-8 ACToR
56846-45-8 ACToR
LSM-3994 LINCS
6SO6U10H04 FDA SRS
PD010231 ProbesDrugs
60018865 NMRShiftDB
171548 PubChem
14823272 PubChem: Thomson Pharma
14798470 PubChem: Thomson Pharma
The data in this table is sourced from UniChem at EBI.