| SpectraBase Compound ID | KeTydvS16vY |
|---|---|
| InChI | InChI=1S/C40H76N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-34-39(44)47-36(30-25-8-6-4-2)31-26-24-27-33-38(43)42-37(40(45)46)32-29-35-41/h13-14,36-37H,3-12,15-35,41H2,1-2H3,(H,42,43)(H,45,46)/b14-13- |
| InChIKey | JJXWGNBUSBMUPD-YPKPFQOONA-N |
| Mol Weight | 665.1 g/mol |
| Molecular Formula | C40H76N2O5 |
| Exact Mass | 664.575424 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FOXWq9l0Ta7 |
|---|---|
| Name | NAOrn 22:1/13:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 664.575423550 u |
| Formula | C40H76N2O5 |
| InChI | InChI=1S/C40H76N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28-34-39(44)47-36(30-25-8-6-4-2)31-26-24-27-33-38(43)42-37(40(45)46)32-29-35-41/h13-14,36-37H,3-12,15-35,41H2,1-2H3,(H,42,43)(H,45,46)/b14-13- |
| InChIKey | JJXWGNBUSBMUPD-YPKPFQOONA-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 | CCCCCCCC\C=C/CCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCC(=O)NC(CCCN)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |