Dataset

p-Toluenesulfonic acid

This MassBank record with Accession MSBNK-Eawag-EQ396558 contains the MS2 mass spectrum of p-Toluenesulfonic acid with the InChIkey JOXIMZWYDAKGHI-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C7H8O3S/c1-6-2-4-7(5-3-6)11(8,9)10/h2-5H,1H3,(H,8,9,10)
SMILES	CC1=CC=C(C=C1)S(=O)(=O)O
InChI Key	JOXIMZWYDAKGHI-UHFFFAOYSA-N
Molecular Formula	C7H8O3S
Exact Mass	172.019 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-EQ396558
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T13:21:43.488772
MetadataModified	2025-02-09T09:54:03.064636
MetadataPublished	2021-03-16

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL541253	ChEMBL
TSU	PDBe
27849	ChEBI
DB03120	DrugBank
C06677	KEGG Ligand
J5.025C	Nikkaji
DTXSID0026701	EPA CompTox Dashboard
50294029	BindingDB
AFADIU	CCDC
PD007367	ProbesDrugs
QGV5ZG5741	FDA SRS
104-15-4	ACToR
14867522	PubChem: Thomson Pharma
100901-72-2	ACToR
25231-46-3	ACToR
718508	eMolecules
ZINC000006427042	ZINC
CB1771154	ChemicalBook
HMDB0059933	Human Metabolome Database
49821	Brenda
10008880	NMRShiftDB
20307553	PubChem
6101	PubChem
MCULE-1176533515	Mcule
SCHEMBL34	SureChEMBL
The data in this table is sourced from UniChem at EBI.