| SpectraBase Spectrum ID |
KXkUjirGQii |
| Name |
NAOrn 18:2/22:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
726.591073615 u |
| Formula |
C45H78N2O5 |
| InChI |
InChI=1S/C45H78N2O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-29-33-39-44(49)52-41(35-30-26-23-21-19-14-12-10-8-6-4-2)36-31-27-25-28-32-38-43(48)47-42(45(50)51)37-34-40-46/h11-14,16-17,21,23,30,35,41-42H,3-10,15,18-20,22,24-29,31-34,36-40,46H2,1-2H3,(H,47,48)(H,50,51)/b13-11-,14-12-,17-16-,23-21-,35-30- |
| InChIKey |
BQRINZKUIMJEOD-VWDVJOBANA-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 |
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CCCCCCCC(=O)NC(CCCN)C(O)=O)\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
