Dataset

Benzoylecgonine

This MassBank record with Accession MSBNK-Athens_Univ-AU159004 contains the MS2 mass spectrum of Benzoylecgonine with the InChIkey GVGYEFKIHJTNQZ-CLRIEMFWSA-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 CN1C2CCC1[C@H]([C@H](C2)OC(=O)C1=CC=CC=C1)C(O)=O
InChI Key GVGYEFKIHJTNQZ-CLRIEMFWSA-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-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU159004
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:45:48.851297
MetadataModified 2024-01-11T09:45:49.000521
MetadataPublished 2015-12-07
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
C10847 KEGG Ligand
CHEMBL608547 ChEMBL
189323 Brenda
442997 PubChem
SCHEMBL328884 SureChEMBL
181959 ChEBI
The data in this table is sourced from UniChem at EBI.