| SpectraBase Compound ID | 90oIkoW2uTT |
|---|---|
| InChI | InChI=1S/C73H112O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-39-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-37,39-40,42-43,49,52,58,61,70H,4-6,13-15,22-24,31-32,35,38,41,44-48,50-51,53-57,59-60,62-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,34-33-,37-36-,42-40-,43-39-,52-49-,61-58- |
| InChIKey | KBUPZDDDFHLVGN-KDHQLXBNNA-N |
| Mol Weight | 1085.7 g/mol |
| Molecular Formula | C73H112O6 |
| Exact Mass | 1084.845891 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BF8LTNzutMw |
|---|---|
| Name | TG 20:3_22:6_28:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1084.845891320 u |
| Formula | C73H112O6 |
| InChI | InChI=1S/C73H112O6/c1-4-7-10-13-16-19-22-25-28-31-33-34-35-36-37-38-40-42-45-48-51-54-57-60-63-66-72(75)78-69-70(68-77-71(74)65-62-59-56-53-50-47-44-41-30-27-24-21-18-15-12-9-6-3)79-73(76)67-64-61-58-55-52-49-46-43-39-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,33-34,36-37,39-40,42-43,49,52,58,61,70H,4-6,13-15,22-24,31-32,35,38,41,44-48,50-51,53-57,59-60,62-69H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,34-33-,37-36-,42-40-,43-39-,52-49-,61-58- |
| InChIKey | KBUPZDDDFHLVGN-KDHQLXBNNA-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 | CC\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC\C=C/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 |