Dataset

Tridecanoic acid

This MassBank record with Accession MSBNK-BS-BS003880 contains the MS mass spectrum of Tridecanoic acid with the InChIkey SZHOJFHSIKHZHA-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
SMILES	C(C(C(C(C(C(C(C(C(C(C(C(C(=O)O[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])[H])([H])([H])[H]
InChI Key	SZHOJFHSIKHZHA-UHFFFAOYSA-N
Molecular Formula	C13H26O2
Exact Mass	214.193 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003880
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:34:46.819470
MetadataModified	2024-01-11T12:34:46.989622
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL107874	ChEMBL
DB02448	DrugBank
TDA	PDBe
C17076	KEGG Ligand
HY-Y1718	MedChemExpress
50511038	BindingDB
DTXSID4021684	EPA CompTox Dashboard
LMFA01010013	LipidMaps
ZINC000001628119	ZINC
SCHEMBL22778	SureChEMBL
J1.715I	Nikkaji
TRDECA	CCDC
CB7763238	ChemicalBook
137289	Brenda
MTBLC45919	Metabolights
532680	eMolecules
30483	Brenda
HMDB0000910	Human Metabolome Database
60018530	NMRShiftDB
PD007999	ProbesDrugs
45919	ChEBI
19936LIY2V	FDA SRS
638-53-9	ACToR
68002-90-4	ACToR
68990-37-4	ACToR
14822523	PubChem: Thomson Pharma
12530	PubChem
The data in this table is sourced from UniChem at EBI.