| SpectraBase Compound ID | C8QwXTIAGVm |
|---|---|
| InChI | InChI=1S/C32H60N2O5/c1-3-5-7-8-9-10-11-12-13-14-15-20-26-31(36)39-28(22-17-6-4-2)23-18-16-19-25-30(35)34-29(32(37)38)24-21-27-33/h9-10,28-29H,3-8,11-27,33H2,1-2H3,(H,34,35)(H,37,38)/b10-9- |
| InChIKey | SFIRHTBILJOHCS-KTKRTIGZNA-N |
| Mol Weight | 552.8 g/mol |
| Molecular Formula | C32H60N2O5 |
| Exact Mass | 552.450223 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4XCghRr2aaB |
|---|---|
| Name | NAOrn 15:1/12:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 552.450223035 u |
| Formula | C32H60N2O5 |
| InChI | InChI=1S/C32H60N2O5/c1-3-5-7-8-9-10-11-12-13-14-15-20-26-31(36)39-28(22-17-6-4-2)23-18-16-19-25-30(35)34-29(32(37)38)24-21-27-33/h9-10,28-29H,3-8,11-27,33H2,1-2H3,(H,34,35)(H,37,38)/b10-9- |
| InChIKey | SFIRHTBILJOHCS-KTKRTIGZNA-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 | CCCCC\C=C/CCCCCCCC(=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 |