| SpectraBase Spectrum ID |
BqvMWnrszHk |
| Name |
NAOrn 23:0/26:4 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
854.747574259 u |
| Formula |
C54H98N2O5 |
| InChI |
InChI=1S/C54H98N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-25-27-29-31-33-38-42-48-53(58)61-50(44-39-35-32-30-28-26-24-18-16-14-12-10-8-6-4-2)45-40-36-34-37-41-47-52(57)56-51(54(59)60)46-43-49-55/h6,8,12,14,18,24,28,30,50-51H,3-5,7,9-11,13,15-17,19-23,25-27,29,31-49,55H2,1-2H3,(H,56,57)(H,59,60)/b8-6-,14-12-,24-18-,30-28- |
| InChIKey |
FOHFUMXQVRHCHJ-AMXMPABYNA-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 |
CCCCCCCCCCCCCCCCCCCCCCC(=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 |
