Dataset

Captopril

This MassBank record with Accession MSBNK-Waters-WA001953 contains the MS 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 SCC(C)C(=O)N(C1)C(CC1)C(O)=O
InChI Key FAKRSMQSSFJEIM-RQJHMYQMSA-N
Molecular Formula C9H15NO3S
Exact Mass 217.077 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-Waters-WA001953
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:50:20.117679
MetadataModified 2024-01-11T22:50:20.298718
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
3380 ChEBI
SAM002564201 NIH Clinical Collection
X8Z PDBe
12013747 PubChem: Drugs of the Future
DB01197 DrugBank
CHEMBL1560 ChEMBL
484 DrugCentral
ZINC000000057001 ZINC
CAPTOPRIL DailyMed
CAPTOPRIL rxnorm
CAPTOPRIL clinicaltrials
21642 BindingDB
HY-B0368 MedChemExpress
DTXSID1037197 EPA CompTox Dashboard
5158 Guide to Pharmacology
J3.203D Nikkaji
MCPRPL CCDC
CAPOTEN clinicaltrials
MCULE-1716939647 Mcule
489049 eMolecules
HMDB0015328 Human Metabolome Database
CB6206769 ChemicalBook
15116 Brenda
469 Brenda
captopril DailyMed
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
The data in this table is sourced from UniChem at EBI.