| SpectraBase Compound ID | 7GNIFQsrAJQ |
|---|---|
| InChI | InChI=1S/C48H94N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-32-36-42-47(52)55-44(38-33-29-26-24-22-14-12-10-8-6-4-2)39-34-30-28-31-35-41-46(51)50-45(48(53)54)40-37-43-49/h44-45H,3-43,49H2,1-2H3,(H,50,51)(H,53,54) |
| InChIKey | BIJYCSDYPKAVAX-UHFFFAOYNA-N |
| Mol Weight | 779.3 g/mol |
| Molecular Formula | C48H94N2O5 |
| Exact Mass | 778.716274 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6Qvqa1SNp9O |
|---|---|
| Name | NAOrn 21:0/22:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 778.716274130 u |
| Formula | C48H94N2O5 |
| InChI | InChI=1S/C48H94N2O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-32-36-42-47(52)55-44(38-33-29-26-24-22-14-12-10-8-6-4-2)39-34-30-28-31-35-41-46(51)50-45(48(53)54)40-37-43-49/h44-45H,3-43,49H2,1-2H3,(H,50,51)(H,53,54) |
| InChIKey | BIJYCSDYPKAVAX-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 | CCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCCCCCC(=O)NC(CCCN)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |