| SpectraBase Compound ID | 6LAOREDTUZj |
|---|---|
| InChI | InChI=1S/C73H128O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-50-48-46-43-28-26-24-22-20-17-14-11-8-5-2/h8,11,17,20,24,26-27,29,43,46,50,52,58,61,70H,4-7,9-10,12-16,18-19,21-23,25,28,30-42,44-45,47-49,51,53-57,59-60,62-69H2,1-3H3/b11-8-,20-17-,26-24-,29-27-,46-43-,52-50-,61-58- |
| InChIKey | UIIXPZRLTOIUFT-YNJFTXBZNA-N |
| Mol Weight | 1101.8 g/mol |
| Molecular Formula | C73H128O6 |
| Exact Mass | 1100.971092 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3UDdDxTKC7C |
|---|---|
| Name | TG 12:0_22:6_36:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1100.971091836 u |
| Formula | C73H128O6 |
| InChI | InChI=1S/C73H128O6/c1-4-7-10-13-16-19-21-23-25-27-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-50-48-46-43-28-26-24-22-20-17-14-11-8-5-2/h8,11,17,20,24,26-27,29,43,46,50,52,58,61,70H,4-7,9-10,12-16,18-19,21-23,25,28,30-42,44-45,47-49,51,53-57,59-60,62-69H2,1-3H3/b11-8-,20-17-,26-24-,29-27-,46-43-,52-50-,61-58- |
| InChIKey | UIIXPZRLTOIUFT-YNJFTXBZNA-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 | CCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC\C=C/CCCCCCCCCC)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 |