Dataset

Thioinosinic acid; LC-ESI-QTOF; MS2; [M+H]+; CE: 40eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00528 contains the MS2 mass spectrum of Thioinosinic acid with the InChIkey ZKRFOXLVOKTUTA-KQYNXXCUSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H13N4O7PS/c15-6-4(1-20-22(17,18)19)21-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)23/h2-4,6-7,10,15-16H,1H2,(H,11,12,23)(H2,17,18,19)/t4-,6-,7-,10-/m1/s1
SMILES [H]N(C=3)c(c2C(=S)N3)n(cn2)[C@H](O1)[C@H](O)[C@H](O)[C@@H](COP(O)(O)=O)1
InChI Key ZKRFOXLVOKTUTA-KQYNXXCUSA-N
Molecular Formula C10H13N4O7PS
Exact Mass 364.024 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00528
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MetadataPublished 2016-01-19
Related Molecule
  • [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-sulfanylpurin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:2332 chebi
    CHEMBL1237125 chembl
    29746215 surechembl
    379365 surechembl
    5690866 surechembl
    3034391 pubchem
    76CK4YA5ZP fdasrs
    PD202224 probes_and_drugs
    110405 brenda
    157384 brenda
    32827 brenda
    50580 brenda
    69600 brenda
    9083 brenda
    HMDB0060416 hmdb
    DTXSID80926618 comptox
    Molport-051-602-537 molport
    The data in this table is sourced from UniChem at EBI.