Dataset

ASP_p_416.1486_12.8

This MassBank record with Accession MSBNK-Eawag_Additional_Specs-ET400101 contains the MS2 mass spectrum of ASP_p_416.1486_12.8 with the InChIkey KJELOTPSGOPMRQ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C17H25N3O7S/c1-4-20(24)8-6-7-12(20)11-18-17(21)13-9-16(28(25,26)5-2)14(19(22)23)10-15(13)27-3/h9-10,12H,4-8,11H2,1-3H3,(H,18,21)
SMILES [O-][N+]1(CCCC1CNC(C2=C(OC)C=C([N+]([O-])=O)C(S(=O)(CC)=O)=C2)=O)CC
InChI Key KJELOTPSGOPMRQ-UHFFFAOYSA-N
Molecular Formula C17H25N3O7S
Exact Mass 415.141 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-Eawag_Additional_Specs-ET400101
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T14:49:37.965345
MetadataModified 2025-02-09T11:06:40.647539
MetadataPublished 2020-12-17
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
162420308 PubChem
The data in this table is sourced from UniChem at EBI.