| SpectraBase Spectrum ID |
EcwWFx4A9j3 |
| Name |
NAOrn 17:2/22:1 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
716.606723679 u |
| Formula |
C44H80N2O5 |
| InChI |
InChI=1S/C44H80N2O5/c1-3-5-7-9-11-13-15-16-17-19-21-23-28-32-38-43(48)51-40(34-29-25-22-20-18-14-12-10-8-6-4-2)35-30-26-24-27-31-37-42(47)46-41(44(49)50)36-33-39-45/h9,11,15-16,20,22,40-41H,3-8,10,12-14,17-19,21,23-39,45H2,1-2H3,(H,46,47)(H,49,50)/b11-9-,16-15-,22-20- |
| InChIKey |
BTSDGPVFVHBIQF-PJKXCORCNA-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/CCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCC\C=C/C\C=C/CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
