Dataset

Ketamine; LC-ESI-Q; MS; POS; 45 V

This MassBank record with Accession MSBNK-Waters-WA001436 contains the MS mass spectrum of Ketamine with the InChIkey YQEZLKZALYSWHR-CYBMUJFWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C13H16ClNO/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14/h2-3,6-7,15H,4-5,8-9H2,1H3/t13-/m1/s1
SMILES CNC(C2)(C(=O)CCC2)c(c1)c(Cl)ccc1
InChI Key YQEZLKZALYSWHR-CYBMUJFWSA-N
Molecular Formula C13H16ClNO
Exact Mass 237.092 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-WA001436
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (2R)-2-(2-chlorophenyl)-2-(methylamino)cyclohexan-1-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000036294079 ZINC
    33643-49-1 ACToR
    SCHEMBL16104 SureChEMBL
    RKE PDBe
    CB91270269 ChemicalBook
    PD046165 ProbesDrugs
    644025 PubChem
    15391275 PubChem: Thomson Pharma
    9153 Guide to Pharmacology
    DTXSID2048747 EPA CompTox Dashboard
    Y2RI13H7VW FDA SRS
    MCULE-6886868694 Mcule
    J238.629A Nikkaji
    XURCES CCDC
    580604 ChEBI
    CHEMBL467505 ChEMBL
    The data in this table is sourced from UniChem at EBI.