Dataset

Doxorubicin; LC-ESI-QTOF; MS2; 40 V

This MassBank record with Accession MSBNK-BAFG-CSL2311094128 contains the MS2 mass spectrum of Doxorubicin with the InChIkey AOJJSUZBOXZQNB-TZSSRYMLSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H29NO11/c1-10-22(31)13(28)6-17(38-10)39-15-8-27(36,16(30)9-29)7-12-19(15)26(35)21-20(24(12)33)23(32)11-4-3-5-14(37-2)18(11)25(21)34/h3-5,10,13,15,17,22,29,31,33,35-36H,6-9,28H2,1-2H3/t10-,13-,15-,17-,22+,27-/m0/s1
SMILES C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](Cc3c2c(c4c(c3O)C(=O)c5cccc(c5C4=O)OC)O)(C(=O)CO)O)N)O
InChI Key AOJJSUZBOXZQNB-TZSSRYMLSA-N
Molecular Formula C27H29NO11
Exact Mass 543.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BAFG-CSL2311094128
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MetadataPublished 2023-11-09
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    2134 Brenda
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    229405 Brenda
    DTXSID8021480 EPA CompTox Dashboard
    960 DrugCentral
    LMPK13050001 LipidMaps
    7069 Guide to Pharmacology
    J3.792C Nikkaji
    32022 BindingDB
    22984 BindingDB
    229404 Brenda
    DOXORUBICIN DailyMed
    DOXIL rxnorm
    ADRIAMYCIN rxnorm
    DOXORUBICIN HYDROCHLORIDE rxnorm
    DOXORUBICIN rxnorm
    ADRIBLASTINA clinicaltrials
    DOXIL clinicaltrials
    DOXORUBICIN clinicaltrials
    DOXORUBICIN HYDROCHLORIDE clinicaltrials
    LIPOSOMAL DOXORUBICIN HYDROCHLORIDE clinicaltrials
    NSC-123127 clinicaltrials
    ADRIAMYCIN clinicaltrials
    CAELYX clinicaltrials
    CHEMBL53463 ChEMBL
    28748 ChEBI
    DB00997 DrugBank
    C01661 KEGG Ligand
    DM2 PDBe
    60023387 NMRShiftDB
    127575 Brenda
    PD003620 ProbesDrugs
    80168379AG FDA SRS
    doxorubicin Atlas
    14910387 PubChem: Thomson Pharma
    111266-55-8 ACToR
    23214-92-8 ACToR
    PA449412 PharmGKB
    14910388 PubChem: Thomson Pharma
    LSM-4062 LINCS
    36788175 eMolecules
    ZINC000003918087 ZINC
    doxorubicin DailyMed
    HMDB0015132 Human Metabolome Database
    32211 Brenda
    832 Brenda
    49017 Brenda
    MTBLC28748 Metabolights
    31703 PubChem
    SCHEMBL3243 SureChEMBL
    MCULE-4188577717 Mcule
    The data in this table is sourced from UniChem at EBI.