Dataset

4-tert-Octylphenol

This MassBank record with Accession MSBNK-Antwerp_Univ-AN123926 contains the MS2 mass spectrum of 4-tert-Octylphenol with the InChIkey ISAVYTVYFVQUDY-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C14H22O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11/h6-9,15H,10H2,1-5H3
SMILES	CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O
InChI Key	ISAVYTVYFVQUDY-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-AN123926
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:37:04.133814
MetadataModified	2025-02-08T18:50:50.209293
MetadataPublished	2021-08-13

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL259327	ChEMBL
C14205	KEGG Ligand
34445	ChEBI
J1.190H	Nikkaji
50423506	BindingDB
ZINC000001686938	ZINC
DTXSID9022360	EPA CompTox Dashboard
SIPSEQ	CCDC
CB6724049	ChemicalBook
PD014517	ProbesDrugs
IOY9FVU3J3	FDA SRS
14822386	PubChem: Thomson Pharma
140-66-9	ACToR
SCHEMBL10141	SureChEMBL
124765-79-3	ACToR
495165	eMolecules
HMDB0013825	Human Metabolome Database
89607	Brenda
71236	Brenda
155297	Brenda
52043	Brenda
MCULE-1575585247	Mcule
20097606	NMRShiftDB
8814	PubChem
27L	PDBe
The data in this table is sourced from UniChem at EBI.