| SpectraBase Spectrum ID |
KwYfEt68iI6 |
| Name |
NAOrn 15:0/16:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
604.481523164 u |
| Formula |
C36H64N2O5 |
| InChI |
InChI=1S/C36H64N2O5/c1-3-5-7-9-10-11-12-13-14-15-20-24-30-35(40)43-32(26-21-17-8-6-4-2)27-22-18-16-19-23-29-34(39)38-33(36(41)42)28-25-31-37/h6,8,21-22,26-27,32-33H,3-5,7,9-20,23-25,28-31,37H2,1-2H3,(H,38,39)(H,41,42)/b8-6-,26-21-,27-22- |
| InChIKey |
NTRSBQDJHFLXGU-VODUWQOZNA-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 |
CCCCCCCCCCCCCCC(=O)OC(\C=C/CCCCCC(=O)NC(CCCN)C(O)=O)\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
