Dataset

Benzoylecgonine

This MassBank record with Accession MSBNK-Waters-WA000679 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-WA000679
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:49:00.113704
MetadataModified 2024-01-11T22:49:00.275648
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DTXSID7046758 EPA CompTox Dashboard
ZINC000002572652 ZINC
J10.353E Nikkaji
J2.186.094H Nikkaji
J442.920F Nikkaji
BCG PDBe
41001 ChEBI
DB01515 DrugBank
99431526 PubChem: Drugs of the Future
CHEMBL1231248 ChEMBL
535127 eMolecules
70103673 NMRShiftDB
24916772 PubChem
16938789 PubChem: Thomson Pharma
PA166287643 PharmGKB
519-09-5 ACToR
5353I8I6YS FDA SRS
SCHEMBL116803 SureChEMBL
PD008815 ProbesDrugs
MTBLC41001 Metabolights
448223 PubChem
CB1217496 ChemicalBook
The data in this table is sourced from UniChem at EBI.