| SpectraBase Spectrum ID |
IHrEM987PLr |
| Name |
NAOrn 22:3/13:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
658.528473357 u |
| Formula |
C40H70N2O5 |
| InChI |
InChI=1S/C40H70N2O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28-34-39(44)47-36(30-25-6-4-2)31-26-23-24-27-33-38(43)42-37(40(45)46)32-29-35-41/h9-10,12-13,15-16,25,30,36-37H,3-8,11,14,17-24,26-29,31-35,41H2,1-2H3,(H,42,43)(H,45,46)/b10-9-,13-12-,16-15-,30-25- |
| InChIKey |
CPUIRVHLMZWVGQ-CIVKOBELNA-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 |
CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=O)OC(CCCCCCC(=O)NC(CCCN)C(O)=O)\C=C/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
