| SpectraBase Compound ID | yQxO1Myl5n |
|---|---|
| InChI | InChI=1S/C74H124O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-53-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-18-15-12-9-6-3)80-74(77)68-65-62-59-56-54-52-50-48-46-43-30-28-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25,29,31,33-34,36-37,39-40,42,44,47,49,53,55,71H,4-6,8-9,11-15,17-18,20-22,24,26-28,30,32,35,38,41,43,45-46,48,50-52,54,56-70H2,1-3H3/b10-7-,19-16-,25-23-,31-29-,34-33-,37-36-,40-39-,44-42-,49-47-,55-53- |
| InChIKey | JBWWWNPDHBEVLT-AKRDYDHFNA-N |
| Mol Weight | 1109.8 g/mol |
| Molecular Formula | C74H124O6 |
| Exact Mass | 1108.939792 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2F2xeuxf1au |
|---|---|
| Name | TG 11:0_24:0_36:10 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1108.939791707 u |
| Formula | C74H124O6 |
| InChI | InChI=1S/C74H124O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-51-53-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-18-15-12-9-6-3)80-74(77)68-65-62-59-56-54-52-50-48-46-43-30-28-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25,29,31,33-34,36-37,39-40,42,44,47,49,53,55,71H,4-6,8-9,11-15,17-18,20-22,24,26-28,30,32,35,38,41,43,45-46,48,50-52,54,56-70H2,1-3H3/b10-7-,19-16-,25-23-,31-29-,34-33-,37-36-,40-39-,44-42-,49-47-,55-53- |
| InChIKey | JBWWWNPDHBEVLT-AKRDYDHFNA-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 | CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)COC(=O)CCCC\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/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |