| SpectraBase Compound ID | BI8b8Aql3zq |
|---|---|
| InChI | InChI=1S/C43H82N2O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-27-31-37-42(47)50-39(33-28-24-21-19-14-12-10-8-6-4-2)34-29-25-23-26-30-36-41(46)45-40(43(48)49)35-32-38-44/h15-16,39-40H,3-14,17-38,44H2,1-2H3,(H,45,46)(H,48,49)/b16-15- |
| InChIKey | YNXLPFCABSFKHA-NXVVXOECNA-N |
| Mol Weight | 707.1 g/mol |
| Molecular Formula | C43H82N2O5 |
| Exact Mass | 706.622374 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 | 6QHqdFplwS6 |
|---|---|
| Name | NAOrn 17:1/21:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 706.622373743 u |
| Formula | C43H82N2O5 |
| InChI | InChI=1S/C43H82N2O5/c1-3-5-7-9-11-13-15-16-17-18-20-22-27-31-37-42(47)50-39(33-28-24-21-19-14-12-10-8-6-4-2)34-29-25-23-26-30-36-41(46)45-40(43(48)49)35-32-38-44/h15-16,39-40H,3-14,17-38,44H2,1-2H3,(H,45,46)(H,48,49)/b16-15- |
| InChIKey | YNXLPFCABSFKHA-NXVVXOECNA-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 | CCCCCCCCCCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |