| SpectraBase Spectrum ID |
99fLaOXyky1 |
| Name |
NAOrn 18:5/20:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
692.512823293 u |
| Formula |
C43H68N2O5 |
| InChI |
InChI=1S/C43H68N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-21-27-31-37-42(47)50-39(33-28-24-20-12-10-8-6-4-2)34-29-25-22-23-26-30-36-41(46)45-40(43(48)49)35-32-38-44/h5-8,11-13,15-16,18-20,27-28,31,33,39-40H,3-4,9-10,14,17,21-26,29-30,32,34-38,44H2,1-2H3,(H,45,46)(H,48,49)/b7-5-,8-6-,13-11-,16-15-,19-18-,20-12-,31-27-,33-28- |
| InChIKey |
UJIMQDFBYTWQHJ-HAEGUPMRNA-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/C\C=C/CC(=O)OC(CCCCCCCCC(=O)NC(CCCN)C(O)=O)\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 |
