| SpectraBase Spectrum ID |
19Oo8lYbgCl |
| Name |
NAOrn 11:0/13:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
510.403272842 u |
| Formula |
C29H54N2O5 |
| InChI |
InChI=1S/C29H54N2O5/c1-3-5-7-8-9-10-11-17-23-28(33)36-25(19-14-6-4-2)20-15-12-13-16-22-27(32)31-26(29(34)35)21-18-24-30/h14,19,25-26H,3-13,15-18,20-24,30H2,1-2H3,(H,31,32)(H,34,35)/b19-14- |
| InChIKey |
BTQNCQUTXVDZTG-RGEXLXHINA-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/CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
