| SpectraBase Spectrum ID |
I6ZDrZnrDJV |
| Name |
NAOrn 18:4/16:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
638.465873099 u |
| Formula |
C39H62N2O5 |
| InChI |
InChI=1S/C39H62N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-27-33-38(43)46-35(29-24-20-8-6-4-2)30-25-21-19-22-26-32-37(42)41-36(39(44)45)31-28-34-40/h5-8,10-11,13-14,16-17,24-25,29-30,35-36H,3-4,9,12,15,18-23,26-28,31-34,40H2,1-2H3,(H,41,42)(H,44,45)/b7-5-,8-6-,11-10-,14-13-,17-16-,29-24-,30-25- |
| InChIKey |
PMCQWUMMLISGAK-KMKJGPCGNA-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/CCCCC(=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 |
