| SpectraBase Spectrum ID |
3d023acoJTz |
| Name |
NAOrn 20:5/18:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
696.544123421 u |
| Formula |
C43H72N2O5 |
| InChI |
InChI=1S/C43H72N2O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-31-37-42(47)50-39(33-28-24-22-12-10-8-6-4-2)34-29-26-27-30-36-41(46)45-40(43(48)49)35-32-38-44/h5,7,11,13,15-16,18-19,21,23,28,33,39-40H,3-4,6,8-10,12,14,17,20,22,24-27,29-32,34-38,44H2,1-2H3,(H,45,46)(H,48,49)/b7-5-,13-11-,16-15-,19-18-,23-21-,33-28- |
| InChIKey |
WNJMBJDAZMAYCN-YZSSVSJTNA-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 |
CCCCCCCC\C=C/C(CCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\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 |
