| SpectraBase Spectrum ID |
1qnWAuhb8z6 |
| Name |
NAOrn 24:2/25:0 |
| Classification |
Fatty acyls [FA] |
| Comments |
N-acyl ornithine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
858.778874387 u |
| Formula |
C54H102N2O5 |
| InChI |
InChI=1S/C54H102N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-27-29-31-33-38-42-48-53(58)61-50(44-39-35-32-30-28-26-18-16-14-12-10-8-6-4-2)45-40-36-34-37-41-47-52(57)56-51(54(59)60)46-43-49-55/h15,17,20-21,50-51H,3-14,16,18-19,22-49,55H2,1-2H3,(H,56,57)(H,59,60)/b17-15-,21-20- |
| InChIKey |
PNTPPTDANRSPQD-VQTQWEQBNA-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 |
CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
