| SpectraBase Compound ID | 36jun2M5deK |
|---|---|
| InChI | InChI=1S/C39H74N2O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-33-38(43)46-35(29-24-6-4-2)30-25-23-26-32-37(42)41-36(39(44)45)31-28-34-40/h12-13,35-36H,3-11,14-34,40H2,1-2H3,(H,41,42)(H,44,45)/b13-12- |
| InChIKey | ZVMPXCIAURQGSR-SEYXRHQNNA-N |
| Mol Weight | 651.0 g/mol |
| Molecular Formula | C39H74N2O5 |
| Exact Mass | 650.559773 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1rpzoYzWVgr |
|---|---|
| Name | NAOrn 22:1/12:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 650.559773486 u |
| Formula | C39H74N2O5 |
| InChI | InChI=1S/C39H74N2O5/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-33-38(43)46-35(29-24-6-4-2)30-25-23-26-32-37(42)41-36(39(44)45)31-28-34-40/h12-13,35-36H,3-11,14-34,40H2,1-2H3,(H,41,42)(H,44,45)/b13-12- |
| InChIKey | ZVMPXCIAURQGSR-SEYXRHQNNA-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(CCCCC)CCCCCC(=O)NC(CCCN)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |