| SpectraBase Spectrum ID |
9pESbZrR5ny |
| Name |
NAOrn 11:0/14:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
524.418922906 u |
| Formula |
C30H56N2O5 |
| InChI |
InChI=1S/C30H56N2O5/c1-3-5-7-9-10-11-12-18-24-29(34)37-26(20-15-8-6-4-2)21-16-13-14-17-23-28(33)32-27(30(35)36)22-19-25-31/h15,20,26-27H,3-14,16-19,21-25,31H2,1-2H3,(H,32,33)(H,35,36)/b20-15- |
| InChIKey |
RXRKEKCXPXUVRG-HKWRFOASNA-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 |
CCCCCCCCCCC(=O)OC(CCCCCCC(=O)NC(CCCN)C(O)=O)\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
