| SpectraBase Spectrum ID |
1soYrR6sDeh |
| Name |
NAOrn 18:4/26:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
782.653673872 u |
| Formula |
C49H86N2O5 |
| InChI |
InChI=1S/C49H86N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-30-34-39-45(40-35-31-29-32-36-42-47(52)51-46(49(54)55)41-38-44-50)56-48(53)43-37-33-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23-24,26,45-46H,3-5,7,9-11,13,15-17,19,22,25,27-44,50H2,1-2H3,(H,51,52)(H,54,55)/b8-6-,14-12-,20-18-,23-21-,26-24- |
| InChIKey |
PQPQVPUPDVBXHK-RYMKGCMMNA-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 |
CCCCCCCCCC\C=C/CCCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCC\C=C/C\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 |
