Dataset

Benzoylecgonine

This MassBank record with Accession MSBNK-Waters-WA000678 contains the MS mass spectrum of Benzoylecgonine with the InChIkey GVGYEFKIHJTNQZ-RFQIPJPRSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21-16(20)10-5-3-2-4-6-10/h2-6,11-14H,7-9H2,1H3,(H,18,19)/t11-,12+,13-,14+/m0/s1
SMILES OC(=O)C(C(OC(=O)c(c3)cccc3)1)C(C2)N(C)C(C2)C1
InChI Key GVGYEFKIHJTNQZ-RFQIPJPRSA-N
Molecular Formula C16H19NO4
Exact Mass 289.131 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-WA000678
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:48:49.660444
MetadataModified 2024-01-11T22:48:49.850231
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
24916772 PubChem
16938789 PubChem: Thomson Pharma
70103673 NMRShiftDB
519-09-5 ACToR
PD008815 ProbesDrugs
5353I8I6YS FDA SRS
SCHEMBL116803 SureChEMBL
PA166287643 PharmGKB
J10.353E Nikkaji
J2.186.094H Nikkaji
J442.920F Nikkaji
ZINC000002572652 ZINC
DTXSID7046758 EPA CompTox Dashboard
CB1217496 ChemicalBook
MTBLC41001 Metabolights
448223 PubChem
41001 ChEBI
DB01515 DrugBank
CHEMBL1231248 ChEMBL
BCG PDBe
99431526 PubChem: Drugs of the Future
535127 eMolecules
The data in this table is sourced from UniChem at EBI.