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 Info

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

Adenylosuccinic acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+HTML
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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
MetadataCreated	2024-01-11T17:54:07.209329
MetadataModified	2024-01-22T12:42:46.703297
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
1670	Brenda
97325	Brenda
5646	Brenda
38527	Brenda
X1B4ZJ0IIV	FDA SRS
5000	Brenda
447145	PubChem
70000076	NMRShiftDB
19046-78-7	ACToR
PD006231	ProbesDrugs
C03794	KEGG Ligand
2SA	PDBe
DB04418	DrugBank
30069659	eMolecules
MolPort-047-153-640	MolPort
ZINC000004096207	ZINC
HMDB0000536	Human Metabolome Database
J37.503I	Nikkaji
SCHEMBL198136	SureChEMBL
The data in this table is sourced from UniChem at EBI.