Dataset

Benorylate

This MassBank record with Accession MSBNK-Waters-WA001803 contains the MS mass spectrum of Benorylate with the InChIkey FEJKLNWAOXSSNR-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C17H15NO5/c1-11(19)18-13-7-9-14(10-8-13)23-17(21)15-5-3-4-6-16(15)22-12(2)20/h3-10H,1-2H3,(H,18,19)
SMILES CC(=O)Nc(c2)ccc(c2)OC(=O)c(c1)c(ccc1)OC(C)=O
InChI Key FEJKLNWAOXSSNR-UHFFFAOYSA-N
Molecular Formula C17H15NO5
Exact Mass 313.095 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-WA001803
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:44:39.395478
MetadataModified 2024-01-11T22:44:39.539813
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CB2397764 ChemicalBook
DB13657 DrugBank
135340 ChEBI
310 DrugCentral
ZINC000000001003 ZINC
BENORILATE rxnorm
HY-107795 MedChemExpress
DTXSID5022649 EPA CompTox Dashboard
HMDB0248955 Human Metabolome Database
SCHEMBL25167 SureChEMBL
J8.794G Nikkaji
21102 PubChem
PD013485 ProbesDrugs
14950329 PubChem: Thomson Pharma
5003-48-5 ACToR
W1QX9DV96G FDA SRS
CHEMBL162036 ChEMBL
3715675 eMolecules
The data in this table is sourced from UniChem at EBI.