| SpectraBase Compound ID | KHRxcUnfuNg |
|---|---|
| InChI | InChI=1S/C55H94N2O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39-43-49-54(59)62-51(45-40-36-33-31-29-27-16-14-12-10-8-6-4-2)46-41-37-35-38-42-48-53(58)57-52(55(60)61)47-44-50-56/h5,7,11,13,17-18,20-21,23-24,26,28,31,33,51-52H,3-4,6,8-10,12,14-16,19,22,25,27,29-30,32,34-50,56H2,1-2H3,(H,57,58)(H,60,61)/b7-5-,13-11-,18-17-,21-20-,24-23-,28-26-,33-31- |
| InChIKey | IZOYSJCQTRSJOE-GFOQCXJTNA-N |
| Mol Weight | 863.4 g/mol |
| Molecular Formula | C55H94N2O5 |
| Exact Mass | 862.716274 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1mA1xWoQ0vu |
|---|---|
| Name | NAOrn 26:6/24:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 862.716274130 u |
| Formula | C55H94N2O5 |
| InChI | InChI=1S/C55H94N2O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-39-43-49-54(59)62-51(45-40-36-33-31-29-27-16-14-12-10-8-6-4-2)46-41-37-35-38-42-48-53(58)57-52(55(60)61)47-44-50-56/h5,7,11,13,17-18,20-21,23-24,26,28,31,33,51-52H,3-4,6,8-10,12,14-16,19,22,25,27,29-30,32,34-50,56H2,1-2H3,(H,57,58)(H,60,61)/b7-5-,13-11-,18-17-,21-20-,24-23-,28-26-,33-31- |
| InChIKey | IZOYSJCQTRSJOE-GFOQCXJTNA-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 | CCCCCCCCCC\C=C/CCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCC\C=C/C\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 |