Dataset

Trimethylamine N-oxide

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P100602_F638 contains the MS2 mass spectrum of Trimethylamine N-oxide with the InChIkey UYPYRKYUKCHHIB-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
SMILES	C[N+](C)(C)[O-]
InChI Key	UYPYRKYUKCHHIB-UHFFFAOYSA-N
Molecular Formula	C3H9NO
Exact Mass	75.068 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P100602_F638
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:29:21.615014
MetadataModified	2024-01-11T09:29:21.772560
MetadataPublished	2021-12-04

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
SCHEMBL119284	SureChEMBL
1145	PubChem
20200229	NMRShiftDB
J7.304K	Nikkaji
TMEAMO	CCDC
14747330	PubChem: Thomson Pharma
16068271	PubChem: Thomson Pharma
1184-78-7	ACToR
PD053853	ProbesDrugs
FLD0K1SJ1A	FDA SRS
15724	Rhea
CB6140124	ChemicalBook
1480	Brenda
HMDB0000925	Human Metabolome Database
MTBLC15724	Metabolights
5623	Brenda
41822	Brenda
ZINC000000895494	ZINC
DTXSID8049678	EPA CompTox Dashboard
HY-116084	MedChemExpress
TMO	PDBe
15724	ChEBI
C01104	KEGG Ligand
497263	eMolecules
The data in this table is sourced from UniChem at EBI.