Dataset

Phenmedipham

This MassBank record with Accession MSBNK-Waters-WA000135 contains the MS2 mass spectrum of Phenmedipham with the InChIkey IDOWTHOLJBTAFI-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C16H16N2O4/c1-11-5-3-6-12(9-11)18-16(20)22-14-8-4-7-13(10-14)17-15(19)21-2/h3-10H,1-2H3,(H,17,19)(H,18,20)
SMILES	COC(=O)Nc(c2)cc(cc2)OC(=O)Nc(c1)cc(C)cc1
InChI Key	IDOWTHOLJBTAFI-UHFFFAOYSA-N
Molecular Formula	C16H16N2O4
Exact Mass	300.111 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-WA000135
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:35:22.437198
MetadataModified	2025-02-09T20:27:54.807721
MetadataPublished	2016-01-19
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
ZINC000000390960	ZINC
24744	PubChem
MCULE-2867831626	Mcule
UJE31KXP78	FDA SRS
14922906	PubChem: Thomson Pharma
SCHEMBL54580	SureChEMBL
13684-63-4	ACToR
1024937	eMolecules
CB8404828	ChemicalBook
KIFZAA	CCDC
81734	ChEBI
252981	Brenda
HMDB0256405	Human Metabolome Database
J1.862G	Nikkaji
50311785	BindingDB
DTXSID1024255	EPA CompTox Dashboard
HY-B2032	MedChemExpress
CHEMBL1079421	ChEMBL
C18420	KEGG Ligand
The data in this table is sourced from UniChem at EBI.