Dataset

Pentazocine

This MassBank record with Accession MSBNK-Waters-WA000718 contains the MS mass spectrum of Pentazocine with the InChIkey VOKSWYLNZZRQPF-GDIGMMSISA-N.

Chemical Info

molecular Image
InChI InChI=1S/C19H27NO/c1-13(2)7-9-20-10-8-19(4)14(3)18(20)11-15-5-6-16(21)12-17(15)19/h5-7,12,14,18,21H,8-11H2,1-4H3/t14-,18+,19+/m0/s1
SMILES CC(C)=CCN(C3)C([H])(C1)C([H])(C)C(C)(C3)c(c2)c(ccc(O)2)1
InChI Key VOKSWYLNZZRQPF-GDIGMMSISA-N
Molecular Formula C19H27NO
Exact Mass 285.209 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000718
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T22:35:15.623233
MetadataModified 2025-02-09T20:22:37.154384
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
PA164744326 PharmGKB
38373 Brenda
HMDB0014790 Human Metabolome Database
441278 PubChem
768DQ5A5AI FDA SRS
PD009870 ProbesDrugs
359-83-1 ACToR
16653171 PubChem: Thomson Pharma
SCHEMBL2492 SureChEMBL
RP4A60D26L FDA SRS
7982 ChEBI
DTXSID7023433 EPA CompTox Dashboard
50001028 BindingDB
J419.448I Nikkaji
ZINC000000000596 ZINC
1606 Guide to Pharmacology
C07421 KEGG Ligand
The data in this table is sourced from UniChem at EBI.