Dataset

XANTHOSINE

This MassBank record with Accession MSBNK-Antwerp_Univ-METOX_P105303_FB57 contains the MS2 mass spectrum of XANTHOSINE with the InChIkey UBORTCNDUKBEOP-UUOKFMHZSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1
SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O
InChI Key UBORTCNDUKBEOP-UUOKFMHZSA-N
Molecular Formula C10H12N4O6
Exact Mass 284.076 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-METOX_P105303_FB57
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:31:42.909806
MetadataModified 2024-01-11T09:31:43.075386
MetadataPublished 2021-12-14
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
60020713 NMRShiftDB
PD088061 ProbesDrugs
BM66HT53C3 FDA SRS
xtsn Recon
14873129 PubChem: Thomson Pharma
17435634 PubChem: Thomson Pharma
15222379 PubChem: Thomson Pharma
24419762 PubChem: Thomson Pharma
MCULE-2792950872 Mcule
64959 PubChem
CUTVAO CCDC
SCHEMBL133792 SureChEMBL
112872 Brenda
J9.367J Nikkaji
18107 Rhea
HMDB0000299 Human Metabolome Database
1222 Brenda
MTBLC18107 Metabolights
ZINC000001561970 ZINC
HY-W011527 MedChemExpress
4UO PDBe
C01762 KEGG Ligand
CHEMBL402439 ChEMBL
18107 ChEBI
30157342 eMolecules
The data in this table is sourced from UniChem at EBI.