Dataset

Irgarol

This MassBank record with Accession MSBNK-Athens_Univ-AU400801 contains the MS2 mass spectrum of Irgarol with the InChIkey HDHLIWCXDDZUFH-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16)
SMILES CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1
InChI Key HDHLIWCXDDZUFH-UHFFFAOYSA-N
Molecular Formula C11H19N5S
Exact Mass 253.136 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-Athens_Univ-AU400801
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:49:06.706419
MetadataModified 2024-01-11T09:49:06.884557
MetadataPublished 2015-12-08
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
27521280 eMolecules
E7B77O21GH FDA SRS
28159-98-0 ACToR
15196821 PubChem: Thomson Pharma
SCHEMBL241791 SureChEMBL
91590 PubChem
CB6773951 ChemicalBook
510895 eMolecules
CHEMBL3185551 ChEMBL
J135.024B Nikkaji
DTXSID3032416 EPA CompTox Dashboard
ZINC000000900555 ZINC
C10927 KEGG Ligand
5962 ChEBI
The data in this table is sourced from UniChem at EBI.