Dataset

2'-Deoxyadenosine 5'-monophosphate; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+

This MassBank record with Accession MSBNK-RIKEN-PR100084 contains the MS2 mass spectrum of 2'-Deoxyadenosine 5'-monophosphate 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 O[C@@H](C1)[C@@H](COP(O)(O)=O)O[C@H]1n(c3)c(n2)c(n3)c(N)nc2
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-RIKEN-PR100084
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Maintainer
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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
    CHEBI:17713 chebi
    D5M rcsb_pdb
    DA rcsb_pdb
    CHEMBL1206239 chembl
    48174 surechembl
    12599 pubchem
    VFR8I97ORM fdasrs
    PD018458 probes_and_drugs
    101842 brenda
    105885 brenda
    12291 brenda
    135912 brenda
    145790 brenda
    1745 brenda
    176385 brenda
    176386 brenda
    176472 brenda
    179992 brenda
    182179 brenda
    189738 brenda
    29317 brenda
    4325 brenda
    7086 brenda
    716 brenda
    96008 brenda
    D5M pdbe
    DA pdbe
    HMDB0000905 hmdb
    DTXSID901034859 comptox
    Molport-004-955-249 molport
    The data in this table is sourced from UniChem at EBI.