| SpectraBase Compound ID | 2vV1dpakiiP |
|---|---|
| InChI | InChI=1S/C46H74N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-34-40-45(50)53-42(36-31-27-8-6-4-2)37-32-29-30-33-39-44(49)48-43(46(51)52)38-35-41-47/h5,7,10-11,13-14,16-17,19-20,22-23,25-26,31,36,42-43H,3-4,6,8-9,12,15,18,21,24,27-30,32-35,37-41,47H2,1-2H3,(H,48,49)(H,51,52)/b7-5-,11-10-,14-13-,17-16-,20-19-,23-22-,26-25-,36-31- |
| InChIKey | ZVCPFYXLUZXWCK-VYKXUFPSNA-N |
| Mol Weight | 735.1 g/mol |
| Molecular Formula | C46H74N2O5 |
| Exact Mass | 734.559773 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 | 1kSPBYqGUyg |
|---|---|
| Name | NAOrn 26:7/15:1 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 734.559773486 u |
| Formula | C46H74N2O5 |
| InChI | InChI=1S/C46H74N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-34-40-45(50)53-42(36-31-27-8-6-4-2)37-32-29-30-33-39-44(49)48-43(46(51)52)38-35-41-47/h5,7,10-11,13-14,16-17,19-20,22-23,25-26,31,36,42-43H,3-4,6,8-9,12,15,18,21,24,27-30,32-35,37-41,47H2,1-2H3,(H,48,49)(H,51,52)/b7-5-,11-10-,14-13-,17-16-,20-19-,23-22-,26-25-,36-31- |
| InChIKey | ZVCPFYXLUZXWCK-VYKXUFPSNA-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\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 |