| SpectraBase Compound ID | LNtX1aUTeuQ |
|---|---|
| InChI | InChI=1S/C54H104N2O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-38-42-48-53(58)61-50(44-39-35-32-30-28-16-14-12-10-8-6-4-2)45-40-36-34-37-41-47-52(57)56-51(54(59)60)46-43-49-55/h19-20,50-51H,3-18,21-49,55H2,1-2H3,(H,56,57)(H,59,60)/b20-19- |
| InChIKey | DZWYQAUTFGDTCO-VXPUYCOJNA-N |
| Mol Weight | 861.4 g/mol |
| Molecular Formula | C54H104N2O5 |
| Exact Mass | 860.794524 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Fmmcvq6ON70 |
|---|---|
| Name | NAOrn 26:1/23:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 860.794524452 u |
| Formula | C54H104N2O5 |
| InChI | InChI=1S/C54H104N2O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-29-31-33-38-42-48-53(58)61-50(44-39-35-32-30-28-16-14-12-10-8-6-4-2)45-40-36-34-37-41-47-52(57)56-51(54(59)60)46-43-49-55/h19-20,50-51H,3-18,21-49,55H2,1-2H3,(H,56,57)(H,59,60)/b20-19- |
| InChIKey | DZWYQAUTFGDTCO-VXPUYCOJNA-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 | CCCCCCCCCCCCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |