Dataset

Ecgoninemethylester

This MassBank record with Accession MSBNK-Waters-WA000514 contains the MS mass spectrum of Ecgoninemethylester with the InChIkey QIQNNBXHAYSQRY-UYXSQOIJSA-N.

Chemical Info

InChI	InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6-,7+,8-,9+/m0/s1
SMILES	COC(=O)C(C(O)1)C(C2)N(C)C(C2)C1
InChI Key	QIQNNBXHAYSQRY-UYXSQOIJSA-N
Molecular Formula	C10H17NO3
Exact Mass	199.121 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000514
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:41:46.951402
MetadataModified	2025-02-09T20:20:40.420055
MetadataPublished	2016-01-19
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
104904	PubChem
15587231	PubChem: Thomson Pharma
SCHEMBL328854	SureChEMBL
PD005901	ProbesDrugs
egme	Recon
60021048	NMRShiftDB
Y35FJB3QBJ	FDA SRS
16021166	PubChem: Thomson Pharma
10345	Brenda
167113	Brenda
21304	Brenda
167099	Brenda
MTBLC31529	Metabolights
DTXSID00891435	EPA CompTox Dashboard
ZINC000004654765	ZINC
ECG	PDBe
DB04688	DrugBank
CHEMBL1232472	ChEMBL
31529	ChEBI
J276.362A	Nikkaji
50417947	BindingDB
J501.766A	Nikkaji
The data in this table is sourced from UniChem at EBI.