| SpectraBase Compound ID | 3UhAdhUuhG1 |
|---|---|
| InChI | InChI=1S/C75H142O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-44-32-29-26-23-20-17-14-11-8-5-2/h27,29-30,32,72H,4-26,28,31,33-71H2,1-3H3/b30-27-,32-29- |
| InChIKey | UOTQKYQXQRLJSL-QXVAAKQTNA-N |
| Mol Weight | 1140.0 g/mol |
| Molecular Formula | C75H142O6 |
| Exact Mass | 1139.080642 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | K3n7sw6oMmw |
|---|---|
| Name | TG 20:1_21:1_31:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1139.080642286 u |
| Formula | C75H142O6 |
| InChI | InChI=1S/C75H142O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-39-40-41-42-45-47-50-53-56-59-62-65-68-74(77)80-71-72(70-79-73(76)67-64-61-58-55-52-49-46-43-30-27-24-21-18-15-12-9-6-3)81-75(78)69-66-63-60-57-54-51-48-44-32-29-26-23-20-17-14-11-8-5-2/h27,29-30,32,72H,4-26,28,31,33-71H2,1-3H3/b30-27-,32-29- |
| InChIKey | UOTQKYQXQRLJSL-QXVAAKQTNA-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)CCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |