| SpectraBase Spectrum ID |
4a9hdjGJirf |
| Name |
NAOrn 18:3/25:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
772.669323937 u |
| Formula |
C48H88N2O5 |
| InChI |
InChI=1S/C48H88N2O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-32-36-42-47(52)55-44(38-33-29-26-24-22-20-18-16-14-12-10-8-6-4-2)39-34-30-28-31-35-41-46(51)50-45(48(53)54)40-37-43-49/h5,7,11,13,17,19,44-45H,3-4,6,8-10,12,14-16,18,20-43,49H2,1-2H3,(H,50,51)(H,53,54)/b7-5-,13-11-,19-17- |
| InChIKey |
XITDWSLPXHUUEK-JTBMWNAQNA-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 |
CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCC\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 |
