| SpectraBase Compound ID | DO5jNBUrQRk |
|---|---|
| InChI | InChI=1S/C74H122O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-42-43-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-41-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29,41,44-45,50-51,53-54,59-60,62-63,71H,4-7,10,13-16,19,22-25,28,30-40,42-43,46-49,52,55-58,61,64-70H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,44-41-,45-27-,53-50-,54-51-,62-59-,63-60- |
| InChIKey | OPJOBCBCJZGHMT-ZBPRGIBGNA-N |
| Mol Weight | 1107.8 g/mol |
| Molecular Formula | C74H122O6 |
| Exact Mass | 1106.924142 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | BIPEEGichIv |
|---|---|
| Name | TG 18:5_22:6_31:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1106.924141642 u |
| Formula | C74H122O6 |
| InChI | InChI=1S/C74H122O6/c1-4-7-10-13-16-19-22-25-28-30-32-33-34-35-36-37-38-39-40-42-43-46-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-48-45-27-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-47-44-41-31-29-26-23-20-17-14-11-8-5-2/h8-9,11-12,17-18,20-21,26-27,29,41,44-45,50-51,53-54,59-60,62-63,71H,4-7,10,13-16,19,22-25,28,30-40,42-43,46-49,52,55-58,61,64-70H2,1-3H3/b11-8-,12-9-,20-17-,21-18-,29-26-,44-41-,45-27-,53-50-,54-51-,62-59-,63-60- |
| InChIKey | OPJOBCBCJZGHMT-ZBPRGIBGNA-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+Na]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)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 |