Dataset

Chlortetracycline; LC-ESI-Q; MS; POS; 60 V

This MassBank record with Accession MSBNK-Waters-WA001818 contains the MS mass spectrum of Chlortetracycline with the InChIkey CYDMQBQPVICBEU-XRNKAMNCSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H23ClN2O8/c1-21(32)7-6-8-15(25(2)3)17(28)13(20(24)31)19(30)22(8,33)18(29)11(7)16(27)12-10(26)5-4-9(23)14(12)21/h4-5,7-8,15,26,28-29,32-33H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,21-,22-/m0/s1
SMILES NC(=O)C(=C(O)4)C(=O)C(O)(C(O)=1)C([H])(C(N(C)C)4)CC([H])(C(C)(O)2)C(C(=O)c(c(O)3)c(c(Cl)cc3)2)1
InChI Key CYDMQBQPVICBEU-XRNKAMNCSA-N
Molecular Formula C22H23ClN2O8
Exact Mass 478.114 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-WA001818
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • nfdi4chem-mol59115(Unknown Molecule)
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CTC PDBe
    C06571 KEGG Ligand
    J4.583G Nikkaji
    HY-B1327A MedChemExpress
    CHLORTETRACYCLINE clinicaltrials
    CHLORTETRACYCLINE HYDROCHLORIDE rxnorm
    CHLORTETRACYCLINE CALCIUM rxnorm
    CHLORTETRACYCLINE rxnorm
    DB09093 DrugBank
    27644 ChEBI
    624 DrugCentral
    LMPK07000004 LipidMaps
    DTXSID9022811 EPA CompTox Dashboard
    MCULE-9900766267 Mcule
    CB5408663 ChemicalBook
    8065 Brenda
    MTBLC27644 Metabolights
    92904 Brenda
    20190 Brenda
    ZINC000019701769 ZINC
    15479653 PubChem: Thomson Pharma
    SCHEMBL3110 SureChEMBL
    WCK1KIQ23Q FDA SRS
    CHEMBL404520 ChEMBL
    PD009058 ProbesDrugs
    3715807 eMolecules
    The data in this table is sourced from UniChem at EBI.