Version 1
: Received: 24 October 2024 / Approved: 25 October 2024 / Online: 28 October 2024 (08:20:37 CET)
How to cite:
Vlachou, P.; Tsafantakis, N.; Milic, N.; Polyzois, A.; Baira, E.; Termentzi, A.; Le Goff, G.; Ouazzani, J.; Fokialakis, N. Chemical Investigation of the Mediterranean Sponge Crambe crambe by UHPLC-HRMS/MS via manual and computational dereplication approaches. Preprints2024, 2024102036. https://doi.org/10.20944/preprints202410.2036.v1
Vlachou, P.; Tsafantakis, N.; Milic, N.; Polyzois, A.; Baira, E.; Termentzi, A.; Le Goff, G.; Ouazzani, J.; Fokialakis, N. Chemical Investigation of the Mediterranean Sponge Crambe crambe by UHPLC-HRMS/MS via manual and computational dereplication approaches. Preprints 2024, 2024102036. https://doi.org/10.20944/preprints202410.2036.v1
Vlachou, P.; Tsafantakis, N.; Milic, N.; Polyzois, A.; Baira, E.; Termentzi, A.; Le Goff, G.; Ouazzani, J.; Fokialakis, N. Chemical Investigation of the Mediterranean Sponge Crambe crambe by UHPLC-HRMS/MS via manual and computational dereplication approaches. Preprints2024, 2024102036. https://doi.org/10.20944/preprints202410.2036.v1
APA Style
Vlachou, P., Tsafantakis, N., Milic, N., Polyzois, A., Baira, E., Termentzi, A., Le Goff, G., Ouazzani, J., & Fokialakis, N. (2024). Chemical Investigation of the Mediterranean Sponge Crambe crambe by UHPLC-HRMS/MS via manual and computational dereplication approaches. Preprints. https://doi.org/10.20944/preprints202410.2036.v1
Chicago/Turabian Style
Vlachou, P., Jamal Ouazzani and Nikolas Fokialakis. 2024 "Chemical Investigation of the Mediterranean Sponge Crambe crambe by UHPLC-HRMS/MS via manual and computational dereplication approaches" Preprints. https://doi.org/10.20944/preprints202410.2036.v1
Abstract
The CH2Cl2-MeOH extract of the Mediterranean sponge Crambe crambe was investigated via UHPLC-HRMS/MS employing manual dereplication and in silico mass spectrometry tools. A deconvolution approach was implemented toward the extensive metabolic characterization of the sample, resulting in the annotation of 53 compounds. The analysis of data-dependent HRMS/MS scans was conducted to establish fragmentation patterns characteristic of each crambescin A, B and C sub-families. Among the 39 compounds identified from these groups, 22 analogues were reported for the first time including 4 new homologous series that differed by the ratio of methylene units in the upper (n+2) and lower (m+2) alkyl side chains. More specifically, crambesins presenting m= 5 or 6 and n=5 (compounds 7, 11, 22 and 24) as well as m=5 or 6 and n=4 (compounds 5, 6, 8, 9, 12 and 14) were characterized. Additionally, 4 new crambescidin analogues (compounds 13, 15, 35 and 39) were also reported. The identity of the dereplicated features was further validated by studying crambescins spectral similarities through feature-based molecular networking approach. Overall, this study suggests UHPLC-HRMS/MS—through integration of manual and computational dereplication approaches—as a valuable tool for the investigation and high-throughput characterization of C. crambe metabolome.
Chemistry and Materials Science, Analytical Chemistry
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
