| SpectraBase Spectrum ID |
Cq9vxNI9Eto |
| Name |
NAOrn 22:4/25:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
826.716274130 u |
| Formula |
C52H94N2O5 |
| InChI |
InChI=1S/C52H94N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-36-40-46-51(56)59-48(42-37-33-30-28-26-24-18-16-14-12-10-8-6-4-2)43-38-34-32-35-39-45-50(55)54-49(52(57)58)44-41-47-53/h5,7,11,13,17,19,21-22,48-49H,3-4,6,8-10,12,14-16,18,20,23-47,53H2,1-2H3,(H,54,55)(H,57,58)/b7-5-,13-11-,19-17-,22-21- |
| InChIKey |
MAEYBGLVFHOAFG-PYQGTGCGNA-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)CCCCCCCC\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 |
