| SpectraBase Spectrum ID |
9AyZ2VApnmp |
| Name |
NAOrn 26:2/18:2 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
784.669323937 u |
| Formula |
C49H88N2O5 |
| InChI |
InChI=1S/C49H88N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-37-43-48(53)56-45(39-34-30-28-12-10-8-6-4-2)40-35-32-33-36-42-47(52)51-46(49(54)55)41-38-44-50/h12,14-15,17-18,28,34,39,45-46H,3-11,13,16,19-27,29-33,35-38,40-44,50H2,1-2H3,(H,51,52)(H,54,55)/b15-14-,18-17-,28-12-,39-34- |
| InChIKey |
OMCDHQHPELGKCO-WYDIWZBLNA-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 |
CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=O)OC(CCCCCCC(=O)NC(CCCN)C(O)=O)\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
