| SpectraBase Compound ID | Ls0rgsqLDt7 |
|---|---|
| InChI | InChI=1S/C29H54N2O5/c1-3-5-7-8-9-10-11-12-13-17-23-28(33)36-25(19-6-4-2)20-15-14-16-22-27(32)31-26(29(34)35)21-18-24-30/h7-8,25-26H,3-6,9-24,30H2,1-2H3,(H,31,32)(H,34,35)/b8-7- |
| InChIKey | JDZWQLWJQAOVRR-FPLPWBNLNA-N |
| Mol Weight | 510.8 g/mol |
| Molecular Formula | C29H54N2O5 |
| Exact Mass | 510.403273 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 | Bq5cAscFOPN |
|---|---|
| Name | NAOrn 13:1/11:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 510.403272842 u |
| Formula | C29H54N2O5 |
| InChI | InChI=1S/C29H54N2O5/c1-3-5-7-8-9-10-11-12-13-17-23-28(33)36-25(19-6-4-2)20-15-14-16-22-27(32)31-26(29(34)35)21-18-24-30/h7-8,25-26H,3-6,9-24,30H2,1-2H3,(H,31,32)(H,34,35)/b8-7- |
| InChIKey | JDZWQLWJQAOVRR-FPLPWBNLNA-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 | CCCCC(CCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |