| SpectraBase Compound ID | E7YdAGHGBcr |
|---|---|
| InChI | InChI=1S/C30H58N2O5/c1-3-5-7-8-9-10-11-12-13-18-24-29(34)37-26(20-15-6-4-2)21-16-14-17-23-28(33)32-27(30(35)36)22-19-25-31/h26-27H,3-25,31H2,1-2H3,(H,32,33)(H,35,36) |
| InChIKey | KFNFHRCYNDHDKC-UHFFFAOYNA-N |
| Mol Weight | 526.8 g/mol |
| Molecular Formula | C30H58N2O5 |
| Exact Mass | 526.434573 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1nCX9vEQF3Y |
|---|---|
| Name | NAOrn 13:0/12:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 526.434572971 u |
| Formula | C30H58N2O5 |
| InChI | InChI=1S/C30H58N2O5/c1-3-5-7-8-9-10-11-12-13-18-24-29(34)37-26(20-15-6-4-2)21-16-14-17-23-28(33)32-27(30(35)36)22-19-25-31/h26-27H,3-25,31H2,1-2H3,(H,32,33)(H,35,36) |
| InChIKey | KFNFHRCYNDHDKC-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(CCCCC)CCCCCC(=O)NC(CCCN)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |