Dataset

Pyrimidinol

This MassBank record with Accession MSBNK-Athens_Univ-AU207102 contains the MS2 mass spectrum of Pyrimidinol with the InChIkey AJPIUNPJBFBUKK-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11)
SMILES	CC(C)C1=NC(=O)C=C(C)N1
InChI Key	AJPIUNPJBFBUKK-UHFFFAOYSA-N
Molecular Formula	C8H12N2O
Exact Mass	152.095 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-Athens_Univ-AU207102
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:46:52.446597
MetadataModified	2024-01-11T09:46:52.593370
MetadataPublished	2015-12-09

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
16129918	PubChem: Thomson Pharma
70094237	NMRShiftDB
83445	ChEBI
16858-17-6	ACToR
2814-20-2	ACToR
SCHEMBL190354	SureChEMBL
HMDB0245733	Human Metabolome Database
MCULE-4922392122	Mcule
0JET159MZQ	FDA SRS
J13.007I	Nikkaji
38629	ChEBI
CHEMBL3183282	ChEMBL
130887	Brenda
135444498	PubChem
CB6760735	ChemicalBook
MTBLC38629	Metabolights
MTBLC83445	Metabolights
59538	Brenda
DTXSID1027502	EPA CompTox Dashboard
SABKIR	CCDC
233379	Brenda
ZINC000008816069	ZINC
33419224	eMolecules
502515	eMolecules
The data in this table is sourced from UniChem at EBI.