| SpectraBase Compound ID | L4Yh8N4fXUI |
|---|---|
| InChI | InChI=1S/C35H66N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-29-34(39)42-31(25-20-8-6-4-2)26-21-19-22-28-33(38)37-32(35(40)41)27-24-30-36/h12-13,31-32H,3-11,14-30,36H2,1-2H3,(H,37,38)(H,40,41)/b13-12- |
| InChIKey | IBDSWTAXLYNPFP-SEYXRHQNNA-N |
| Mol Weight | 594.9 g/mol |
| Molecular Formula | C35H66N2O5 |
| Exact Mass | 594.497173 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1dCTkfni7qc |
|---|---|
| Name | NAOrn 17:1/13:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 594.497173228 u |
| Formula | C35H66N2O5 |
| InChI | InChI=1S/C35H66N2O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-23-29-34(39)42-31(25-20-8-6-4-2)26-21-19-22-28-33(38)37-32(35(40)41)27-24-30-36/h12-13,31-32H,3-11,14-30,36H2,1-2H3,(H,37,38)(H,40,41)/b13-12- |
| InChIKey | IBDSWTAXLYNPFP-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 | CCCCCCC\C=C/CCCCCCCC(=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 |