| SpectraBase Spectrum ID |
BsH6OyDH12t |
| Name |
NAOrn 17:2/26:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
766.622373743 u |
| Formula |
C48H82N2O5 |
| InChI |
InChI=1S/C48H82N2O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-29-33-38-44(39-34-30-28-31-35-41-46(51)50-45(48(53)54)40-37-43-49)55-47(52)42-36-32-27-25-23-21-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,22,24,44-45H,3-4,6,8-9,14-15,20-21,23,25-43,49H2,1-2H3,(H,50,51)(H,53,54)/b7-5-,12-10-,13-11-,18-16-,19-17-,24-22- |
| InChIKey |
ALBDPXRJCPBXIE-ZVDCNWEDNA-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 |
CCCC\C=C/C\C=C/CCCCCCCC(=O)OC(CCCCCCCC(=O)NC(CCCN)C(O)=O)CCCC\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 |
