| SpectraBase Spectrum ID |
IS80do6sEVf |
| Name |
NAOrn 26:2/25:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
886.810174516 u |
| Formula |
C56H106N2O5 |
| InChI |
InChI=1S/C56H106N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-50-55(60)63-52(46-41-37-34-32-30-28-18-16-14-12-10-8-6-4-2)47-42-38-36-39-43-49-54(59)58-53(56(61)62)48-45-51-57/h15,17,20-21,52-53H,3-14,16,18-19,22-51,57H2,1-2H3,(H,58,59)(H,61,62)/b17-15-,21-20- |
| InChIKey |
BKXZGXOOIVDWNL-VQTQWEQBNA-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)CCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
