| SpectraBase Spectrum ID |
tbGjhX3P28 |
| Name |
NAOrn 24:5/26:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
858.684974001 u |
| Formula |
C55H90N2O5 |
| InChI |
InChI=1S/C55H90N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-39-43-49-54(59)62-51(45-40-36-33-31-29-27-25-18-16-14-12-10-8-6-4-2)46-41-37-35-38-42-48-53(58)57-52(55(60)61)47-44-50-56/h5-8,11-14,17-19,21-22,24-26,29,31,51-52H,3-4,9-10,15-16,20,23,27-28,30,32-50,56H2,1-2H3,(H,57,58)(H,60,61)/b7-5-,8-6-,13-11-,14-12-,19-17-,22-21-,25-18-,26-24-,31-29- |
| InChIKey |
XHAODLHJXSVWAQ-VIRWYDSTNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCC\C=C/C\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 |
