Dataset

Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:20 V; [M+H]+

This MassBank record with Accession MSBNK-Keio_Univ-KO002104 contains the MS2 mass spectrum of Adenylosuccinic acid with the InChIkey OFBHPPMPBOJXRT-VWJPMABRSA-N.

Chemical Information

molecular Image
Synonyms
Adenylosuccinate
N6-(1,2-Dicarboxyethyl)-AMP
Adenylosuccinic acid
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-KO002104
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
    447145 PubChem
    70000076 NMRShiftDB
    19046-78-7 ACToR
    PD006231 ProbesDrugs
    30069659 eMolecules
    ZINC000004096207 ZINC
    X1B4ZJ0IIV FDA SRS
    5000 Brenda
    38527 Brenda
    5646 Brenda
    SCHEMBL198136 SureChEMBL
    DB04418 DrugBank
    C03794 KEGG Ligand
    2SA PDBe
    97325 Brenda
    1670 Brenda
    J37.503I Nikkaji
    HMDB0000536 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.