| SpectraBase Spectrum ID |
4aottaex3Y7 |
| Name |
NAOrn 17:2/25:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
760.669323937 u |
| Formula |
C47H88N2O5 |
| InChI |
InChI=1S/C47H88N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-28-32-37-43(38-33-29-27-30-34-40-45(50)49-44(47(52)53)39-36-42-48)54-46(51)41-35-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h10,12,16,18,43-44H,3-9,11,13-15,17,19-42,48H2,1-2H3,(H,49,50)(H,52,53)/b12-10-,18-16- |
| InChIKey |
RHLKHEVCZUXNHO-XOMYGGGSNA-N |
| Ion Polarity |
P |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+H]+ |
| SMILES |
CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
