Dataset

Cefazolin; LC-ESI-QTOF; MS2; HILIC; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU104511 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-AU104511
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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
    DB01327 drugbank
    CHEBI:474053 chebi
    X56 rcsb_pdb
    CHEMBL1435 chembl
    2841 surechembl
    33255 pubchem
    IHS69L0Y4T fdasrs
    PD009561 probes_and_drugs
    1488 brenda
    153382 brenda
    154366 brenda
    HMDB0015422 hmdb
    Molport-002-507-461 molport
    530 drugcentral
    50370587 bindingdb
    The data in this table is sourced from UniChem at EBI.