| SpectraBase Spectrum ID |
rbVybuxgJU |
| Name |
NAOrn 13:1/18:3 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
602.465873099 u |
| Formula |
C36H62N2O5 |
| InChI |
InChI=1S/C36H62N2O5/c1-3-5-7-9-11-13-14-16-18-24-30-35(40)43-32(26-21-17-15-12-10-8-6-4-2)27-22-19-20-23-29-34(39)38-33(36(41)42)28-25-31-37/h6-9,12,15,21,26,32-33H,3-5,10-11,13-14,16-20,22-25,27-31,37H2,1-2H3,(H,38,39)(H,41,42)/b8-6-,9-7-,15-12-,26-21- |
| InChIKey |
XEPIOMYGWQSRKF-GVUBBQHDNA-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 |
CCC\C=C/CCCCCCCC(=O)OC(CCCCCCC(=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 |
