| SpectraBase Spectrum ID |
3eKWV818Kzn |
| Name |
NAOrn 26:5/18:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
776.606723679 u |
| Formula |
C49H80N2O5 |
| InChI |
InChI=1S/C49H80N2O5/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/h5-8,11-13,15-16,18-19,21-22,28,34,39,45-46H,3-4,9-10,14,17,20,23-27,29-33,35-38,40-44,50H2,1-2H3,(H,51,52)(H,54,55)/b7-5-,8-6-,13-11-,16-15-,19-18-,22-21-,28-12-,39-34- |
| InChIKey |
PTUUMBLEOCRRSC-WOUWXFKNNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OC(CCCCCCC(=O)NC(CCCN)C(O)=O)\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
