Dataset

Propylparaben

This MassBank record with Accession MSBNK-Athens_Univ-AU237202 contains the MS2 mass spectrum of Propylparaben with the InChIkey QELSKZZBTMNZEB-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C10H12O3/c1-2-7-13-10(12)8-3-5-9(11)6-4-8/h3-6,11H,2,7H2,1H3
SMILES	CCCOC(=O)C1=CC=C(O)C=C1
InChI Key	QELSKZZBTMNZEB-UHFFFAOYSA-N
Molecular Formula	C10H12O3
Exact Mass	180.079 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU237202
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:50:25.229569
MetadataModified	2024-01-11T09:50:25.411807
MetadataPublished	2019-05-30

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL194014	ChEMBL
DUPKAB	CCDC
36M	PDBe
PROPYLPARABEN SODIUM	rxnorm
PROPYL PARAHYDROXYBENZOATE	clinicaltrials
PROPYLPARABEN	clinicaltrials
J3.943H	Nikkaji
SCHEMBL977	SureChEMBL
PROPYLPARABEN SODIUM	clinicaltrials
PROPYLPARABEN	rxnorm
HY-N2026	MedChemExpress
70190	BindingDB
PROPYLPARABEN	DailyMed
NIPAZOL	clinicaltrials
DTXSID4022527	EPA CompTox Dashboard
2307	DrugCentral
ZINC000001586788	ZINC
7175	PubChem
20044839	NMRShiftDB
MCULE-6661199693	Mcule
PD013668	ProbesDrugs
127321	Brenda
32063	ChEBI
14772737	PubChem: Thomson Pharma
59593-07-6	ACToR
94-13-3	ACToR
Z8IX2SC1OH	FDA SRS
198914	Brenda
HMDB0032574	Human Metabolome Database
CB0176673	ChemicalBook
54719	Brenda
DB14177	DrugBank
propylparaben	DailyMed
62702	Brenda
519823	eMolecules
The data in this table is sourced from UniChem at EBI.