Dataset

2'-Deoxyadenosine-5'-monophosphoric acid; LC-ESI-QTOF; MS; POSITIVE

This MassBank record with Accession MSBNK-Washington_State_Univ-BML80250 contains the MS mass spectrum of 2'-Deoxyadenosine-5'-monophosphoric acid with the InChIkey KHWCHTKSEGGWEX-RRKCRQDMSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1
SMILES C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O
InChI Key KHWCHTKSEGGWEX-RRKCRQDMSA-N
Molecular Formula C10H14N5O6P
Exact Mass 331.068 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML80250
Version
Author
Maintainer
Language
MetadataPublished 2016-01-19
Related Molecule
  • [(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    12599 PubChem
    CB9692543 ChemicalBook
    D5M PDBe
    J205.943F Nikkaji
    HY-W016009 MedChemExpress
    5120 Guide to Pharmacology
    ZINC000001713574 ZINC
    DA PDBe
    C00360 KEGG Ligand
    CHEMBL1206239 ChEMBL
    17713 ChEBI
    HMDB0000905 Human Metabolome Database
    716 Brenda
    145790 Brenda
    7086 Brenda
    12291 Brenda
    105885 Brenda
    135912 Brenda
    4325 Brenda
    1745 Brenda
    29317 Brenda
    101842 Brenda
    96008 Brenda
    MTBLC17713 Metabolights
    VFR8I97ORM FDA SRS
    713346 eMolecules
    60020576 NMRShiftDB
    PD018458 ProbesDrugs
    14753201 PubChem: Thomson Pharma
    25191-20-2 ACToR
    SCHEMBL48174 SureChEMBL
    29576-96-3 ACToR
    The data in this table is sourced from UniChem at EBI.