Dataset

N-Nitrosodiethylamine (NDEA)

This MassBank record with Accession MSBNK-Eawag-EQ345205 contains the MS2 mass spectrum of N-Nitrosodiethylamine (NDEA) with the InChIkey WBNQDOYYEUMPFS-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3
SMILES	O=NN(CC)CC
InChI Key	WBNQDOYYEUMPFS-UHFFFAOYSA-N
Molecular Formula	C4H10N2O
Exact Mass	102.079 g/mol

Data and Resources

N-Nitrosodiethylamine (NDEA)HTML
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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ345205
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T13:36:14.873434
MetadataModified	2025-02-09T10:08:19.051247
MetadataPublished	2015-08-25

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
5921	PubChem
PD040878	ProbesDrugs
15165109	PubChem: Thomson Pharma
nitrosodiethylamine	Atlas
55-18-5	ACToR
3IQ78TTX1A	FDA SRS
508515	eMolecules
ZINC000003875370	ZINC
20241	Brenda
SCHEMBL106629	SureChEMBL
10017016	NMRShiftDB
MCULE-8931177297	Mcule
C14422	KEGG Ligand
CHEMBL164290	ChEMBL
34873	ChEBI
HY-N7434	MedChemExpress
J1.373K	Nikkaji
DTXSID2021028	EPA CompTox Dashboard
LSM-37024	LINCS
CB8732709	ChemicalBook
The data in this table is sourced from UniChem at EBI.