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 Info

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
MetadataCreated 2024-01-11T17:42:37.900055
MetadataModified 2024-01-22T12:42:46.201118
MetadataPublished 2016-01-19
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
SCHEMBL198136 SureChEMBL
J37.503I Nikkaji
HMDB0000536 Human Metabolome Database
1670 Brenda
97325 Brenda
5646 Brenda
38527 Brenda
X1B4ZJ0IIV FDA SRS
5000 Brenda
ZINC000004096207 ZINC
C03794 KEGG Ligand
2SA PDBe
DB04418 DrugBank
30069659 eMolecules
The data in this table is sourced from UniChem at EBI.