Dataset

4-n-Octylphenol

This MassBank record with Accession MSBNK-Antwerp_Univ-AN124026 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	https://creativecommons.org/licenses/by/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN124026
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:31:38.818110
MetadataModified	2025-02-08T18:47:11.632527
MetadataPublished	2021-08-13

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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