Dataset

Cefazolin; LC-ESI-QTOF; MS2; HILIC; CE: 30 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU104509 contains the MS2 mass spectrum of Cefazolin with the InChIkey MLYYVTUWGNIJIB-BXKDBHETSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H14N8O4S3/c1-6-17-18-14(29-6)28-4-7-3-27-12-9(11(24)22(12)10(7)13(25)26)16-8(23)2-21-5-15-19-20-21/h5,9,12H,2-4H2,1H3,(H,16,23)(H,25,26)/t9-,12-/m1/s1
SMILES Cc1nnc(s1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)Cn4cnnn4)SC2)C(=O)O
InChI Key MLYYVTUWGNIJIB-BXKDBHETSA-N
Molecular Formula C14H14N8O4S3
Exact Mass 454.030 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-AU104509
Version
Author
Maintainer
Language
MetadataPublished 2016-02-25
Related Molecule
  • (6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    SCHEMBL2841 SureChEMBL
    DB01327 DrugBank
    33255 PubChem
    IHS69L0Y4T FDA SRS
    60027799 NMRShiftDB
    15008581 PubChem: Thomson Pharma
    PD009561 ProbesDrugs
    14833488 PubChem: Thomson Pharma
    25953-19-9 ACToR
    LSM-34744 LINCS
    MCULE-6391244021 Mcule
    153382 Brenda
    ZINC000003830405 ZINC
    cefazolin DailyMed
    CB3396249 ChemicalBook
    154366 Brenda
    HMDB0015422 Human Metabolome Database
    1488 Brenda
    474053 ChEBI
    CHEMBL1435 ChEMBL
    50370587 BindingDB
    X56 PDBe
    J17.146H Nikkaji
    530 DrugCentral
    DTXSID2022753 EPA CompTox Dashboard
    HY-B1892 MedChemExpress
    ZOLICEF clinicaltrials
    ANCEF clinicaltrials
    CEFAZOLIN SODIUM clinicaltrials
    CEFAZOLIN INJECTION clinicaltrials
    CEFAZOLIN clinicaltrials
    CEFAMEZIN clinicaltrials
    CEFAMEDIN clinicaltrials
    CEFACIDAL clinicaltrials
    GRAMAXIN clinicaltrials
    TOTACEF clinicaltrials
    KEFZOL clinicaltrials
    CEFAZOLIN SODIUM rxnorm
    CEFAZOLIN rxnorm
    CEFAZOLIN DailyMed
    10935 Guide to Pharmacology
    C06880 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.