| SpectraBase Compound ID | 2wROebkG70h |
|---|---|
| InChI | InChI=1S/C57H98N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-51-56(61)64-53(47-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2)48-43-39-37-40-44-50-55(60)59-54(57(62)63)49-46-52-58/h6,8,12,14-15,17-18,20-21,23-24,27,31,33,53-54H,3-5,7,9-11,13,16,19,22,25-26,28-30,32,34-52,58H2,1-2H3,(H,59,60)(H,62,63)/b8-6-,14-12-,17-15-,21-20-,24-23-,27-18-,33-31- |
| InChIKey | UIJQBHGJGGDPSS-PXYIWRTBNA-N |
| Mol Weight | 891.4 g/mol |
| Molecular Formula | C57H98N2O5 |
| Exact Mass | 890.747574 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Bsv7uXi472e |
|---|---|
| Name | NAOrn 26:3/26:4 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 890.747574259 u |
| Formula | C57H98N2O5 |
| InChI | InChI=1S/C57H98N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-28-30-32-34-36-41-45-51-56(61)64-53(47-42-38-35-33-31-29-27-18-16-14-12-10-8-6-4-2)48-43-39-37-40-44-50-55(60)59-54(57(62)63)49-46-52-58/h6,8,12,14-15,17-18,20-21,23-24,27,31,33,53-54H,3-5,7,9-11,13,16,19,22,25-26,28-30,32,34-52,58H2,1-2H3,(H,59,60)(H,62,63)/b8-6-,14-12-,17-15-,21-20-,24-23-,27-18-,33-31- |
| InChIKey | UIJQBHGJGGDPSS-PXYIWRTBNA-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 | CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=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 |