Dataset

4-n-Octylphenol

This MassBank record with Accession MSBNK-Antwerp_Univ-AN124027 contains the MS2 mass spectrum of 4-n-Octylphenol with the InChIkey NTDQQZYCCIDJRK-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C14H22O/c1-2-3-4-5-6-7-8-13-9-11-14(15)12-10-13/h9-12,15H,2-8H2,1H3
SMILES	CCCCCCCCC1=CC=C(C=C1)O
InChI Key	NTDQQZYCCIDJRK-UHFFFAOYSA-N
Molecular Formula	C14H22O
Exact Mass	206.167 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-AN124027
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:30:13.533403
MetadataModified	2024-01-11T09:30:13.717622
MetadataPublished	2021-08-13

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
74109	BindingDB
ZINC000002039235	ZINC
DTXSID9022312	EPA CompTox Dashboard
4-N-OCTYLPHENOL	rxnorm
MTBLC34432	Metabolights
22260	Brenda
22259	Brenda
CB2240448	ChemicalBook
15730	PubChem
PD015564	ProbesDrugs
7DF2B8LH3P	FDA SRS
14867857	PubChem: Thomson Pharma
1806-26-4	ACToR
27193-28-8	ACToR
SCHEMBL18809	SureChEMBL
MCULE-2695490410	Mcule
J127.127J	Nikkaji
HMDB0246557	Human Metabolome Database
34432	ChEBI
CHEMBL195437	ChEMBL
C14132	KEGG Ligand
503364	eMolecules
The data in this table is sourced from UniChem at EBI.