Dataset

Ceftriaxone; LC-ESI-Q; MS; POS; 30 V

This MassBank record with Accession MSBNK-Waters-WA001732 contains the MS mass spectrum of Ceftriaxone with the InChIkey VAAUVRVFOQPIGI-SPQHTLEESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H18N8O7S3/c1-25-18(22-12(28)13(29)23-25)36-4-6-3-34-15-9(14(30)26(15)10(6)16(31)32)21-11(27)8(24-33-2)7-5-35-17(19)20-7/h5,9,15H,3-4H2,1-2H3,(H2,19,20)(H,21,27)(H,23,29)(H,31,32)/b24-8-/t9-,15-/m1/s1
SMILES CON=C(C(=O)NC(C(=O)2)C([H])(S3)N(C(C(O)=O)=C(CSC(=N4)N(C)N=C(O)C(=O)4)C3)2)c(c1)nc(N)s1
InChI Key VAAUVRVFOQPIGI-SPQHTLEESA-N
Molecular Formula C18H18N8O7S3
Exact Mass 554.046 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA001732
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
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    CHEBI:29007 chebi
    CHEMBL161 chembl
    23354 surechembl
    23355 surechembl
    27658226 surechembl
    5479530 pubchem
    75J73V1629 fdasrs
    PD009960 probes_and_drugs
    21558 brenda
    229254 brenda
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    232628 brenda
    3525 brenda
    48892 brenda
    HMDB0015343 hmdb
    DTXSID0022773 comptox
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    Molport-005-933-495 molport
    564 drugcentral
    50049707 bindingdb
    50103601 bindingdb
    The data in this table is sourced from UniChem at EBI.