Dataset

9-Nitro-20(S)-camptothecin; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR301286 contains the MS2 mass spectrum of 9-Nitro-20(S)-camptothecin with the InChIkey VHXNKPBCCMUMSW-FQEVSTJZSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H15N3O6/c1-2-20(26)13-7-16-17-10(8-22(16)18(24)12(13)9-29-19(20)25)6-11-14(21-17)4-3-5-15(11)23(27)28/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1
SMILES CC[C@@]1(O)C(=O)OCC2=C1C=C1N(CC3=CC4=C(C=CC=C4N(=O)=O)N=C13)C2=O
InChI Key VHXNKPBCCMUMSW-FQEVSTJZSA-N
Molecular Formula C20H15N3O6
Exact Mass 393.355 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR301286
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (19S)-19-ethyl-19-hydroxy-8-nitro-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaene-14,18-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    472335 PubChem
    PD072689 ProbesDrugs
    14780873 PubChem: Thomson Pharma
    91421-42-0 ACToR
    14927821 PubChem: Thomson Pharma
    H19C446XXB FDA SRS
    30512635 eMolecules
    29542673 eMolecules
    CB9270138 ChemicalBook
    ZINC000003827362 ZINC
    SCHEMBL8640 SureChEMBL
    RFS-2000 clinicaltrials
    DTXSID7046752 EPA CompTox Dashboard
    RUBITECAN clinicaltrials
    HY-13744 MedChemExpress
    90225 ChEBI
    2411 DrugCentral
    RFS 2000 clinicaltrials
    50248354 BindingDB
    RFS2000 clinicaltrials
    CB0270140 ChemicalBook
    DB06159 DrugBank
    CHEMBL77305 ChEMBL
    12015077 PubChem: Drugs of the Future
    The data in this table is sourced from UniChem at EBI.