| SpectraBase Compound ID | F3RnoXCvnZ0 |
|---|---|
| InChI | InChI=1S/C36H70N2O5/c1-3-5-7-9-11-13-14-17-21-26-32(43-35(40)30-24-20-15-12-10-8-6-4-2)27-22-18-16-19-23-29-34(39)38-33(36(41)42)28-25-31-37/h32-33H,3-31,37H2,1-2H3,(H,38,39)(H,41,42) |
| InChIKey | OXLIMZWNHPIEAW-UHFFFAOYNA-N |
| Mol Weight | 611.0 g/mol |
| Molecular Formula | C36H70N2O5 |
| Exact Mass | 610.528473 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 6TaoWyOSYP4 |
|---|---|
| Name | NAOrn 11:0/20:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 610.528473357 u |
| Formula | C36H70N2O5 |
| InChI | InChI=1S/C36H70N2O5/c1-3-5-7-9-11-13-14-17-21-26-32(43-35(40)30-24-20-15-12-10-8-6-4-2)27-22-18-16-19-23-29-34(39)38-33(36(41)42)28-25-31-37/h32-33H,3-31,37H2,1-2H3,(H,38,39)(H,41,42) |
| InChIKey | OXLIMZWNHPIEAW-UHFFFAOYNA-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 | CCCCCCCCCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |