Dataset

Sulfadoxine; LC-ESI-QTOF; MS2; CE: Ramp 21.8-32.7 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU101001 contains the MS2 mass spectrum of Sulfadoxine with the InChIkey PJSFRIWCGOHTNF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
SMILES COc1c(ncnc1OC)NS(=O)(=O)c2ccc(cc2)N
InChI Key PJSFRIWCGOHTNF-UHFFFAOYSA-N
Molecular Formula C12H14N4O4S
Exact Mass 310.074 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU101001
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Maintainer
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MetadataPublished 2015-07-05
Related Molecule
  • 4-amino-N-(5,6-dimethoxypyrimidin-4-yl)benzenesulfonamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000000002094 ZINC
    2503 DrugCentral
    DTXSID6023608 EPA CompTox Dashboard
    HY-B0439 MedChemExpress
    SULFADOXINE clinicaltrials
    RO 4-4393 clinicaltrials
    RO-44393 clinicaltrials
    RO-4-4393 clinicaltrials
    SULFADOXINE rxnorm
    50238671 BindingDB
    DOLJIX CCDC
    J21.373J Nikkaji
    PA451540 PharmGKB
    CB8171942 ChemicalBook
    10173 Guide to Pharmacology
    Sulfadoxine(Sulphadoxine) Selleck
    9329 ChEBI
    DB01299 DrugBank
    C07630 KEGG Ligand
    CHEMBL1539 ChEMBL
    17134 PubChem
    PD000200 ProbesDrugs
    88463U4SM5 FDA SRS
    14776546 PubChem: Thomson Pharma
    SCHEMBL41069 SureChEMBL
    2447-57-6 ACToR
    LSM-5657 LINCS
    511843 eMolecules
    8489 Brenda
    HMDB0015413 Human Metabolome Database
    76332 Brenda
    MCULE-4025355907 Mcule
    The data in this table is sourced from UniChem at EBI.