| SpectraBase Compound ID | AUr4ELYEJ8v |
|---|---|
| InChI | InChI=1S/C31H60N2O5/c1-3-5-7-9-10-11-12-13-14-19-25-30(35)38-27(21-16-8-6-4-2)22-17-15-18-24-29(34)33-28(31(36)37)23-20-26-32/h27-28H,3-26,32H2,1-2H3,(H,33,34)(H,36,37) |
| InChIKey | RKJJDPWIKIXZJP-UHFFFAOYNA-N |
| Mol Weight | 540.8 g/mol |
| Molecular Formula | C31H60N2O5 |
| Exact Mass | 540.450223 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FJu4BZwrdVo |
|---|---|
| Name | NAOrn 13:0/13:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 540.450223035 u |
| Formula | C31H60N2O5 |
| InChI | InChI=1S/C31H60N2O5/c1-3-5-7-9-10-11-12-13-14-19-25-30(35)38-27(21-16-8-6-4-2)22-17-15-18-24-29(34)33-28(31(36)37)23-20-26-32/h27-28H,3-26,32H2,1-2H3,(H,33,34)(H,36,37) |
| InChIKey | RKJJDPWIKIXZJP-UHFFFAOYNA-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(=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 |