Dataset

Debrisoquin

This MassBank record with Accession MSBNK-Waters-WA002298 contains the MS mass spectrum of Debrisoquin with the InChIkey JWPGJSVJDAJRLW-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C10H13N3/c11-10(12)13-6-5-8-3-1-2-4-9(8)7-13/h1-4H,5-7H2,(H3,11,12)
SMILES NC(=N)N(C1)Cc(c2)c(ccc2)C1
InChI Key JWPGJSVJDAJRLW-UHFFFAOYSA-N
Molecular Formula C10H13N3
Exact Mass 175.111 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-WA002298
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:49:09.223471
MetadataModified 2024-01-11T22:49:09.386439
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DB04840 DrugBank
34665 ChEBI
CHEMBL169901 ChEMBL
C13650 KEGG Ligand
1835121 eMolecules
2966 PubChem
14968163 PubChem: Thomson Pharma
PA452616 PharmGKB
SCHEMBL309184 SureChEMBL
1131-64-2 ACToR
X31CDK040E FDA SRS
PD009366 ProbesDrugs
60020963 NMRShiftDB
HMDB0006543 Human Metabolome Database
MTBLC34665 Metabolights
108848 Brenda
DEBRISOQUIN clinicaltrials
DEBRISOQUINE clinicaltrials
DEBRISOQUINE SULFATE rxnorm
DEBRISOQUIN rxnorm
LSM-43253 LINCS
788 DrugCentral
ZINC000003594299 ZINC
DTXSID7022885 EPA CompTox Dashboard
J7.269I Nikkaji
MolPort-000-912-053 MolPort
MCULE-1553857299 Mcule
50122613 BindingDB
The data in this table is sourced from UniChem at EBI.