| SpectraBase Compound ID | AALCiK9xRIQ |
|---|---|
| InChI | InChI=1S/C30H56N2O5/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/h7-8,26-27H,3-6,9-25,31H2,1-2H3,(H,32,33)(H,35,36)/b8-7- |
| InChIKey | HHPSSCIOZVLGCW-FPLPWBNLNA-N |
| Mol Weight | 524.8 g/mol |
| Molecular Formula | C30H56N2O5 |
| Exact Mass | 524.418923 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | L1set7kZAfV |
|---|---|
| Name | NAOrn 13:1/12:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 524.418922906 u |
| Formula | C30H56N2O5 |
| InChI | InChI=1S/C30H56N2O5/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/h7-8,26-27H,3-6,9-25,31H2,1-2H3,(H,32,33)(H,35,36)/b8-7- |
| InChIKey | HHPSSCIOZVLGCW-FPLPWBNLNA-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 | CCCCCC(CCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |