| SpectraBase Compound ID | 4UoCGAh5QVO |
|---|---|
| InChI | InChI=1S/C36H68N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-18-24-30-35(40)43-32(26-21-17-8-6-4-2)27-22-19-20-23-29-34(39)38-33(36(41)42)28-25-31-37/h11-12,32-33H,3-10,13-31,37H2,1-2H3,(H,38,39)(H,41,42)/b12-11- |
| InChIKey | IVACOROMMYSSGV-QXMHVHEDNA-N |
| Mol Weight | 608.9 g/mol |
| Molecular Formula | C36H68N2O5 |
| Exact Mass | 608.512823 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4YS3vkhanvj |
|---|---|
| Name | NAOrn 16:1/15:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 608.512823293 u |
| Formula | C36H68N2O5 |
| InChI | InChI=1S/C36H68N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-18-24-30-35(40)43-32(26-21-17-8-6-4-2)27-22-19-20-23-29-34(39)38-33(36(41)42)28-25-31-37/h11-12,32-33H,3-10,13-31,37H2,1-2H3,(H,38,39)(H,41,42)/b12-11- |
| InChIKey | IVACOROMMYSSGV-QXMHVHEDNA-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(CCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |