Dataset

Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

This MassBank record with Accession MSBNK-Keio_Univ-KO002105 contains the MS2 mass spectrum of Adenylosuccinic acid with the InChIkey OFBHPPMPBOJXRT-VWJPMABRSA-N.

Chemical Information

molecular Image
Synonyms
N6-(1,2-Dicarboxyethyl)-AMP
Adenylosuccinic acid
Adenylosuccinate
InChI InChI=1S/C14H18N5O11P/c20-7(21)1-5(14(24)25)18-11-8-12(16-3-15-11)19(4-17-8)13-10(23)9(22)6(30-13)2-29-31(26,27)28/h3-6,9-10,13,22-23H,1-2H2,(H,20,21)(H,24,25)(H,15,16,18)(H2,26,27,28)/t5-,6+,9+,10+,13+/m0/s1
SMILES OC(=O)CC(C(O)=O)Nc(n3)c(n2)c(nc3)n(c2)C(O1)C(O)C(O)C(COP(O)(O)=O)1
InChI Key OFBHPPMPBOJXRT-VWJPMABRSA-N
Molecular Formula C14H18N5O11P
Exact Mass 463.074 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Keio_Univ-KO002105
Version
Author
Maintainer
Language english
MetadataPublished 2016-01-19
Related Molecule
  • (2S)-2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]purin-6-yl]amino]butanedioic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB04418 drugbank
    2SA rcsb_pdb
    198136 surechembl
    447145 pubchem
    X1B4ZJ0IIV fdasrs
    PD006231 probes_and_drugs
    122598 brenda
    1670 brenda
    38527 brenda
    5000 brenda
    5646 brenda
    97325 brenda
    HMDB0000536 hmdb
    Molport-047-153-640 molport
    The data in this table is sourced from UniChem at EBI.