| SpectraBase Compound ID | DdFgTb2JnD6 |
|---|---|
| InChI | InChI=1S/C53H92N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-37-41-47-52(57)60-49(43-38-34-31-29-27-25-23-18-16-14-12-10-8-6-4-2)44-39-35-33-36-40-46-51(56)55-50(53(58)59)45-42-48-54/h5,7,11,13,17,19,21-22,26,28,32,37,49-50H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33-36,38-48,54H2,1-2H3,(H,55,56)(H,58,59)/b7-5-,13-11-,19-17-,22-21-,28-26-,37-32- |
| InChIKey | LRJDOOYRFDCTBJ-JIURLIHNNA-N |
| Mol Weight | 837.3 g/mol |
| Molecular Formula | C53H92N2O5 |
| Exact Mass | 836.700624 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4Y8eKTlBSxP |
|---|---|
| Name | NAOrn 22:6/26:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl ornithine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 836.700624065 u |
| Formula | C53H92N2O5 |
| InChI | InChI=1S/C53H92N2O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-37-41-47-52(57)60-49(43-38-34-31-29-27-25-23-18-16-14-12-10-8-6-4-2)44-39-35-33-36-40-46-51(56)55-50(53(58)59)45-42-48-54/h5,7,11,13,17,19,21-22,26,28,32,37,49-50H,3-4,6,8-10,12,14-16,18,20,23-25,27,29-31,33-36,38-48,54H2,1-2H3,(H,55,56)(H,58,59)/b7-5-,13-11-,19-17-,22-21-,28-26-,37-32- |
| InChIKey | LRJDOOYRFDCTBJ-JIURLIHNNA-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 | CCCCCCCCCCCCCCCCCC(CCCCCCCC(=O)NC(CCCN)C(O)=O)OC(=O)CC\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 |