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

Field Value
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
    3034391 PubChem
    13015-61-7 ACToR
    HMDB0060416 Human Metabolome Database
    157384 Brenda
    69600 Brenda
    110405 Brenda
    32827 Brenda
    50580 Brenda
    9083 Brenda
    ZINC000004096488 ZINC
    SCHEMBL379365 SureChEMBL
    J213.539F Nikkaji
    76CK4YA5ZP FDA SRS
    2332 ChEBI
    CHEMBL1237125 ChEMBL
    C04646 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.