Dataset

Prostaglandin A1

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N108312_A098 contains the MS2 mass spectrum of Prostaglandin A1 with the InChIkey BGKHCLZFGPIKKU-LDDQNKHRSA-N.

Chemical Info

InChI	InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1
SMILES	CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O
InChI Key	BGKHCLZFGPIKKU-LDDQNKHRSA-N
Molecular Formula	C20H32O4
Exact Mass	336.230 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N108312_A098
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:29:24.045970
MetadataModified	2024-01-11T09:29:24.228788
MetadataPublished	2022-04-08

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
15545	ChEBI
CHEMBL1084644	ChEMBL
31240787	eMolecules
531167	eMolecules
LMFA03010005	LipidMaps
LSM-42846	LINCS
CB3666883	ChemicalBook
ZINC000004096507	ZINC
3093	Brenda
MTBLC15545	Metabolights
73803	Brenda
95400	Brenda
49345	Brenda
RPG	PDBe
HMDB0002656	Human Metabolome Database
PD021507	ProbesDrugs
VYR271N44P	FDA SRS
14875504	PubChem: Thomson Pharma
60021107	NMRShiftDB
5281912	PubChem
14900079	PubChem: Thomson Pharma
PROSTA	CCDC
SCHEMBL6417548	SureChEMBL
J15.628K	Nikkaji
The data in this table is sourced from UniChem at EBI.