| SpectraBase Compound ID | 9KeYQ8ZLHqq |
|---|---|
| InChI | InChI=1S/C77H128O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-50-46-30-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-45-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-30,32-33,35-36,38-39,41-42,44,47,52,55,74H,4-6,8-9,11-15,17-18,20-24,31,34,37,40,43,45-46,48-51,53-54,56-73H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,30-27-,33-32-,36-35-,39-38-,42-41-,47-44-,55-52- |
| InChIKey | QESRSKAOJMIFIH-HQIWSEHJNA-N |
| Mol Weight | 1149.9 g/mol |
| Molecular Formula | C77H128O6 |
| Exact Mass | 1148.971092 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Et4yIq8HtXk |
|---|---|
| Name | TG 20:1_20:1_34:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1148.971091836 u |
| Formula | C77H128O6 |
| InChI | InChI=1S/C77H128O6/c1-4-7-10-13-16-19-22-25-28-31-32-33-34-35-36-37-38-39-40-41-42-43-44-47-49-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-50-46-30-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-45-29-26-23-20-17-14-11-8-5-2/h7,10,16,19,25-30,32-33,35-36,38-39,41-42,44,47,52,55,74H,4-6,8-9,11-15,17-18,20-24,31,34,37,40,43,45-46,48-51,53-54,56-73H2,1-3H3/b10-7-,19-16-,28-25-,29-26-,30-27-,33-32-,36-35-,39-38-,42-41-,47-44-,55-52- |
| InChIKey | QESRSKAOJMIFIH-HQIWSEHJNA-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 | CCCCCCCC\C=C/CCCCCCCCCC(=O)OCC(COC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |