| SpectraBase Spectrum ID |
3fbCaysGpqF |
| Name |
NAOrn 20:0/26:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
812.700624065 u |
| Formula |
C51H92N2O5 |
| InChI |
InChI=1S/C51H92N2O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-35-39-45-50(55)58-47(41-36-32-29-27-25-23-21-18-16-14-12-10-8-6-4-2)42-37-33-31-34-38-44-49(54)53-48(51(56)57)43-40-46-52/h6,8,12,14,18,21,25,27,47-48H,3-5,7,9-11,13,15-17,19-20,22-24,26,28-46,52H2,1-2H3,(H,53,54)(H,56,57)/b8-6-,14-12-,21-18-,27-25- |
| InChIKey |
JSYAJGLWWOCKQA-UOLLSOMENA-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 |
CCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC(=O)NC(CCCN)C(O)=O)CCCC\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 |
