| SpectraBase Compound ID | jJtlcts21 |
|---|---|
| InChI | InChI=1S/C56H96N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-50-55(60)63-52(46-41-37-34-32-30-28-18-16-14-12-10-8-6-4-2)47-42-38-36-39-43-49-54(59)58-53(56(61)62)48-45-51-57/h5,7,11,13,17,19,21-22,24-25,27,29,33,35,52-53H,3-4,6,8-10,12,14-16,18,20,23,26,28,30-32,34,36-51,57H2,1-2H3,(H,58,59)(H,61,62)/b7-5-,13-11-,19-17-,22-21-,25-24-,29-27-,35-33- |
| InChIKey | AUXMISSCKIMTDS-VDIKEFFTNA-N |
| Mol Weight | 877.4 g/mol |
| Molecular Formula | C56H96N2O5 |
| Exact Mass | 876.731924 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FYALMWIhsYV |
|---|---|
| Name | NAOrn 26:7/25:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 876.731924194 u |
| Formula | C56H96N2O5 |
| InChI | InChI=1S/C56H96N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-29-31-33-35-40-44-50-55(60)63-52(46-41-37-34-32-30-28-18-16-14-12-10-8-6-4-2)47-42-38-36-39-43-49-54(59)58-53(56(61)62)48-45-51-57/h5,7,11,13,17,19,21-22,24-25,27,29,33,35,52-53H,3-4,6,8-10,12,14-16,18,20,23,26,28,30-32,34,36-51,57H2,1-2H3,(H,58,59)(H,61,62)/b7-5-,13-11-,19-17-,22-21-,25-24-,29-27-,35-33- |
| InChIKey | AUXMISSCKIMTDS-VDIKEFFTNA-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 | CCCCCCCCCCCCCCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |