| SpectraBase Compound ID | 3j4TEPDBPUl |
|---|---|
| InChI | InChI=1S/C65H106O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-60-68-61-63(70-65(67)59-56-53-50-47-44-41-37-27-24-21-18-15-12-9-6-3)62-69-64(66)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29,33,35,37,40,43-44,47,49,52-53,56,63H,4-7,10,13-16,19,22-25,28,30-32,34,36,38-39,41-42,45-46,48,50-51,54-55,57-62H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,35-33-,37-27-,43-40-,47-44-,52-49-,56-53- |
| InChIKey | OXDSOOAKBXQGMQ-UWPUUQQNNA-N |
| Mol Weight | 967.6 g/mol |
| Molecular Formula | C65H106O5 |
| Exact Mass | 966.804027 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | yd79MQtOlX |
|---|---|
| Name | TG O-22:0_18:5_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked triacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 966.804026508 u |
| Formula | C65H106O5 |
| InChI | InChI=1S/C65H106O5/c1-4-7-10-13-16-19-22-25-28-30-32-34-36-39-42-45-48-51-54-57-60-68-61-63(70-65(67)59-56-53-50-47-44-41-37-27-24-21-18-15-12-9-6-3)62-69-64(66)58-55-52-49-46-43-40-38-35-33-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29,33,35,37,40,43-44,47,49,52-53,56,63H,4-7,10,13-16,19,22-25,28,30-32,34,36,38-39,41-42,45-46,48,50-51,54-55,57-62H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,35-33-,37-27-,43-40-,47-44-,52-49-,56-53- |
| InChIKey | OXDSOOAKBXQGMQ-UWPUUQQNNA-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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCOCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)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 |