Dataset

Captopril

This MassBank record with Accession MSBNK-RIKEN-PR300893 contains the MS2 mass spectrum of Captopril with the InChIkey FAKRSMQSSFJEIM-RQJHMYQMSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)/t6-,7+/m1/s1
SMILES C[C@H](CS)C(=O)N1CCC[C@H]1C(O)=O
InChI Key FAKRSMQSSFJEIM-RQJHMYQMSA-N
Molecular Formula C9H15NO3S
Exact Mass 217.288 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR300893
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T19:48:43.605424
MetadataModified 2025-02-09T18:31:02.271517
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
ZINC000000057001 ZINC
MCPRPL CCDC
CAPTOPRIL DailyMed
21642 BindingDB
DTXSID1037197 EPA CompTox Dashboard
CAPTOPRIL rxnorm
CAPTOPRIL clinicaltrials
CAPOTEN clinicaltrials
J3.203D Nikkaji
5158 Guide to Pharmacology
484 DrugCentral
HY-B0368 MedChemExpress
3380 ChEBI
SAM002564201 NIH Clinical Collection
X8Z PDBe
12013747 PubChem: Drugs of the Future
DB01197 DrugBank
CHEMBL1560 ChEMBL
14797867 PubChem: Thomson Pharma
15195876 PubChem: Thomson Pharma
44093 PubChem
PD001635 ProbesDrugs
captopril Atlas
captopril-capoten Selleck
LSM-5648 LINCS
62571-86-2 ACToR
SCHEMBL4 SureChEMBL
PA448780 PharmGKB
9G64RSX1XD FDA SRS
489049 eMolecules
469 Brenda
15116 Brenda
HMDB0015328 Human Metabolome Database
CB6206769 ChemicalBook
captopril DailyMed
MCULE-1716939647 Mcule
The data in this table is sourced from UniChem at EBI.