Dataset

Specitinomycin; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

This MassBank record with Accession MSBNK-Keio_Univ-KO004029 contains the MS2 mass spectrum of Specitinomycin with the InChIkey UNFWWIHTNXNPBV-WXKVUWSESA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H24N2O7/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14/h5,7-13,15-16,18-20H,4H2,1-3H3/t5-,7-,8+,9+,10+,11-,12-,13+,14+/m1/s1
SMILES CNC(C(O)3)C(O)C([H])(O1)C([H])(C(NC)3)OC(O)(C(=O)2)C([H])(OC(C)C2)1
InChI Key UNFWWIHTNXNPBV-WXKVUWSESA-N
Molecular Formula C14H24N2O7
Exact Mass 332.158 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Keio_Univ-KO004029
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • (1R,3S,5R,8R,10R,11S,12S,13R,14S)-8,12,14-trihydroxy-5-methyl-11,13-bis(methylamino)-2,4,9-trioxatricyclo[8.4.0.03,8]tetradecan-7-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB00919 drugbank
    CHEBI:9215 chebi
    SCM rcsb_pdb
    CHEMBL1167 chembl
    3533 surechembl
    15541 pubchem
    93AKI1U6QF fdasrs
    SCM pdbe
    PD009642 probes_and_drugs
    15967 brenda
    266336 brenda
    266337 brenda
    HMDB0015055 hmdb
    Molport-002-513-665 molport
    2468 drugcentral
    The data in this table is sourced from UniChem at EBI.