| SpectraBase Compound ID | 95wOO2AKO8e |
|---|---|
| InChI | InChI=1S/C44H70N2O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-38-43(48)51-40(34-29-6-4-2)35-30-27-28-31-37-42(47)46-41(44(49)50)36-33-39-45/h5,7,9-10,12-13,15-16,18-19,21-22,24-25,29,34,40-41H,3-4,6,8,11,14,17,20,23,26-28,30-33,35-39,45H2,1-2H3,(H,46,47)(H,49,50)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24-,34-29- |
| InChIKey | IMGAVSJPFZUTNL-PRCKSINTNA-N |
| Mol Weight | 707.1 g/mol |
| Molecular Formula | C44H70N2O5 |
| Exact Mass | 706.528473 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | IKWEUbhLmJL |
|---|---|
| Name | NAOrn 26:7/13:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 706.528473357 u |
| Formula | C44H70N2O5 |
| InChI | InChI=1S/C44H70N2O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32-38-43(48)51-40(34-29-6-4-2)35-30-27-28-31-37-42(47)46-41(44(49)50)36-33-39-45/h5,7,9-10,12-13,15-16,18-19,21-22,24-25,29,34,40-41H,3-4,6,8,11,14,17,20,23,26-28,30-33,35-39,45H2,1-2H3,(H,46,47)(H,49,50)/b7-5-,10-9-,13-12-,16-15-,19-18-,22-21-,25-24-,34-29- |
| InChIKey | IMGAVSJPFZUTNL-PRCKSINTNA-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 | CCC\C=C/C(CCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCC\C=C/C\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 |