Dataset

Pentadecanoic acid

This MassBank record with Accession MSBNK-BS-BS003873 contains the MS2 mass spectrum of Pentadecanoic acid with the InChIkey WQEPLUUGTLDZJY-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
SMILES	C(C(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])[H])([H])([H])[H]
InChI Key	WQEPLUUGTLDZJY-UHFFFAOYSA-N
Molecular Formula	C15H30O2
Exact Mass	242.225 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-BS003873
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T12:33:14.380507
MetadataModified	2024-01-11T12:33:14.575163
MetadataPublished	2017-12-01

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
HY-W004283	MedChemExpress
30324	Brenda
MCULE-3630464562	Mcule
DTXSID2021652	EPA CompTox Dashboard
PENTADECANOIC ACID	rxnorm
SCHEMBL6311	SureChEMBL
J3.656K	Nikkaji
ZZZDDP	CCDC
50242348	BindingDB
LMFA01010015	LipidMaps
C16537	KEGG Ligand
CHEMBL460025	ChEMBL
F15	PDBe
MTBLC42504	Metabolights
HMDB0000826	Human Metabolome Database
32380	Brenda
ZINC000030731069	ZINC
CB7187490	ChemicalBook
60018598	NMRShiftDB
PD017541	ProbesDrugs
CCW02D961F	FDA SRS
251554-90-2	ACToR
1002-84-2	ACToR
15342336	PubChem: Thomson Pharma
13849	PubChem
42504	ChEBI
530424	eMolecules
The data in this table is sourced from UniChem at EBI.