Dataset

Prostaglandin E2; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_N104116_9EE2 contains the MS2 mass spectrum of Prostaglandin E2 with the InChIkey XEYBRNLFEZDVAW-ARSRFYASSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1
SMILES CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O
InChI Key XEYBRNLFEZDVAW-ARSRFYASSA-N
Molecular Formula C20H32O5
Exact Mass 352.225 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_N104116_9EE2
Version
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MetadataPublished 2022-04-07
Related Molecule
  • (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DINOPROSTONE DailyMed
    35847 BindingDB
    229822 Brenda
    DINOPROSTONE rxnorm
    CERVIDIL rxnorm
    PREPIDIL rxnorm
    PROSTIN E2 rxnorm
    DINOPROSTONE clinicaltrials
    PROSTIN E2 clinicaltrials
    CERVIDIL clinicaltrials
    PROPESS clinicaltrials
    PROSTAGLANDIN E2 clinicaltrials
    PREPIDIL clinicaltrials
    HY-101952 MedChemExpress
    LSM-42919 LINCS
    DTXSID4022947 EPA CompTox Dashboard
    913 DrugCentral
    LMFA03010003 LipidMaps
    1883 Guide to Pharmacology
    1916 Guide to Pharmacology
    J9.243F Nikkaji
    PROGLE CCDC
    229821 Brenda
    DB00917 DrugBank
    C00584 KEGG Ligand
    CHEMBL548 ChEMBL
    15551 ChEBI
    99431525 PubChem: Drugs of the Future
    60021031 NMRShiftDB
    PD009643 ProbesDrugs
    K7Q1JQR04M FDA SRS
    14900948 PubChem: Thomson Pharma
    prostaglandin-e2-cervidil Selleck
    14778621 PubChem: Thomson Pharma
    363-24-6 ACToR
    531175 eMolecules
    17497545 eMolecules
    2700 Brenda
    HMDB0001220 Human Metabolome Database
    CB8461799 ChemicalBook
    dinoprostone DailyMed
    138728 Brenda
    ZINC000003830713 ZINC
    913 Brenda
    195152 Brenda
    131299 Brenda
    153411 Brenda
    16018 Brenda
    121883 Brenda
    55673 Brenda
    154396 Brenda
    PA449345 PharmGKB
    MTBLC15551 Metabolights
    5280360 PubChem
    P2E PDBe
    SCHEMBL25533 SureChEMBL
    The data in this table is sourced from UniChem at EBI.