Dataset

Carbetapentane

This MassBank record with Accession MSBNK-Eawag-EQ00376603 contains the MS2 mass spectrum of Carbetapentane with the InChIkey CFJMRBQWBDQYMK-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C20H31NO3/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3
SMILES	CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2
InChI Key	CFJMRBQWBDQYMK-UHFFFAOYSA-N
Molecular Formula	C20H31NO3
Exact Mass	333.230 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-Eawag-EQ00376603
Version
Author
Maintainer
Language
MetadataCreated	2025-02-09T09:58:42.034743
MetadataModified	2025-02-09T09:58:42.228003
MetadataPublished	2024-06-14
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
14924465	PubChem: Thomson Pharma
2562	PubChem
PD013138	ProbesDrugs
77-23-6	ACToR
LSM-5240	LINCS
SCHEMBL67879	SureChEMBL
32C726X12W	FDA SRS
1933925	eMolecules
DB11186	DrugBank
ZINC000003830375	ZINC
CHEMBL73234	ChEMBL
PENTOXYVERINE CITRATE	clinicaltrials
PENTOXYVERINE	clinicaltrials
CARBETAPENTANE CITRATE	clinicaltrials
CARBETAPENTANE	clinicaltrials
HY-134004	MedChemExpress
94484	ChEBI
DTXSID9022734	EPA CompTox Dashboard
494	DrugCentral
J4.198J	Nikkaji
HMDB0249630	Human Metabolome Database
94507	BindingDB
CARBETAPENTANE CITRATE	rxnorm
CARBETAPENTANE	rxnorm
CB1497317	ChemicalBook
The data in this table is sourced from UniChem at EBI.