| SpectraBase Spectrum ID |
HOL3ti0mTIp |
| Name |
NAOrn 22:3/20:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
750.591073615 u |
| Formula |
C47H78N2O5 |
| InChI |
InChI=1S/C47H78N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-28-30-35-41-46(51)54-43(37-32-29-27-25-23-14-12-10-8-6-4-2)38-33-31-34-40-45(50)49-44(47(52)53)39-36-42-48/h6,8,11-14,16-17,19-20,25,27,32,37,43-44H,3-5,7,9-10,15,18,21-24,26,28-31,33-36,38-42,48H2,1-2H3,(H,49,50)(H,52,53)/b8-6-,13-11-,14-12-,17-16-,20-19-,27-25-,37-32- |
| InChIKey |
SBXGNGVHLLXPQQ-SGJQMDLQNA-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(CCCCCC(=O)NC(CCCN)C(O)=O)\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 |
