Dataset

Diethanolamine

This MassBank record with Accession MSBNK-RIKEN-PR010147 contains the MS mass spectrum of Diethanolamine with the InChIkey ZBCBWPMODOFKDW-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
SMILES	OCCNCCO
InChI Key	ZBCBWPMODOFKDW-UHFFFAOYSA-N
Molecular Formula	C4H11NO2
Exact Mass	105.079 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR010147
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T20:03:43.738040
MetadataModified	2025-02-09T17:37:07.951932
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
10005727	NMRShiftDB
MCULE-9803420258	Mcule
SCHEMBL2324	SureChEMBL
MTBLC28123	Metabolights
CB5852839	ChemicalBook
ZINC000005975487	ZINC
4809	Brenda
HMDB0004437	Human Metabolome Database
483433	eMolecules
8113	PubChem
PD013607	ProbesDrugs
CB2506339	ChemicalBook
AZE05TDV2V	FDA SRS
15119725	PubChem: Thomson Pharma
111-42-2	ACToR
61791-46-6	ACToR
61791-44-4	ACToR
LSM-26236	LINCS
28123	ChEBI
C06772	KEGG Ligand
CHEMBL119604	ChEMBL
DIETHANOLAMINE	rxnorm
DIETHANOLAMINE	clinicaltrials
DIOLAMINE	clinicaltrials
JAKKIP	CCDC
J808G	Nikkaji
DTXSID3021932	EPA CompTox Dashboard
The data in this table is sourced from UniChem at EBI.