| SpectraBase Spectrum ID |
1nVlWJMiAen |
| Name |
NAOrn 16:4/24:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
726.591073615 u |
| Formula |
C45H78N2O5 |
| InChI |
InChI=1S/C45H78N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-26-30-35-41(36-31-27-25-28-32-38-43(48)47-42(45(50)51)37-34-40-46)52-44(49)39-33-29-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23-24,29,41-42H,3-5,7,9-11,13,15-17,19,22,25-28,30-40,46H2,1-2H3,(H,47,48)(H,50,51)/b8-6-,14-12-,20-18-,23-21-,29-24- |
| InChIKey |
ZQXVHXJPTWTJPU-GBHWQRCANA-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/CCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CC\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 |
