| SpectraBase Compound ID | F9x0ikKgkyA |
|---|---|
| InChI | InChI=1S/C53H90N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-37-41-47-52(57)60-49(43-38-34-31-29-27-14-12-10-8-6-4-2)44-39-35-33-36-40-46-51(56)55-50(53(58)59)45-42-48-54/h5,7,11,13,16-17,19-20,22-23,25-26,29,31,49-50H,3-4,6,8-10,12,14-15,18,21,24,27-28,30,32-48,54H2,1-2H3,(H,55,56)(H,58,59)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,31-29- |
| InChIKey | AKYRRVVVCGHUMK-SXAMTICDNA-N |
| Mol Weight | 835.3 g/mol |
| Molecular Formula | C53H90N2O5 |
| Exact Mass | 834.684974 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HLdWP3sXqj3 |
|---|---|
| Name | NAOrn 26:6/22:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 834.684974001 u |
| Formula | C53H90N2O5 |
| InChI | InChI=1S/C53H90N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-37-41-47-52(57)60-49(43-38-34-31-29-27-14-12-10-8-6-4-2)44-39-35-33-36-40-46-51(56)55-50(53(58)59)45-42-48-54/h5,7,11,13,16-17,19-20,22-23,25-26,29,31,49-50H,3-4,6,8-10,12,14-15,18,21,24,27-28,30,32-48,54H2,1-2H3,(H,55,56)(H,58,59)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,31-29- |
| InChIKey | AKYRRVVVCGHUMK-SXAMTICDNA-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 | CCCCCCCC\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 |