| SpectraBase Compound ID | 9u0cdbULQM3 |
|---|---|
| InChI | InChI=1S/C72H122O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-42-43-45-47-49-51-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-18-15-12-9-6-3)78-72(75)66-63-60-57-54-52-50-48-46-44-41-30-28-26-24-22-20-17-14-11-8-5-2/h8,11,17,20-21,23-24,26-27,29-30,32-33,41,46,48,52,54,69H,4-7,9-10,12-16,18-19,22,25,28,31,34-40,42-45,47,49-51,53,55-68H2,1-3H3/b11-8-,20-17-,23-21-,26-24-,29-27-,33-32-,41-30-,48-46-,54-52- |
| InChIKey | JUXZZFOAOMWFCX-NINAQZAXNA-N |
| Mol Weight | 1083.8 g/mol |
| Molecular Formula | C72H122O6 |
| Exact Mass | 1082.924142 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | NmmAyIQeu1 |
|---|---|
| Name | TG 11:0_24:6_34:3 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1082.924141642 u |
| Formula | C72H122O6 |
| InChI | InChI=1S/C72H122O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-32-33-34-35-36-37-38-39-40-42-43-45-47-49-51-53-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-55-18-15-12-9-6-3)78-72(75)66-63-60-57-54-52-50-48-46-44-41-30-28-26-24-22-20-17-14-11-8-5-2/h8,11,17,20-21,23-24,26-27,29-30,32-33,41,46,48,52,54,69H,4-7,9-10,12-16,18-19,22,25,28,31,34-40,42-45,47,49-51,53,55-68H2,1-3H3/b11-8-,20-17-,23-21-,26-24-,29-27-,33-32-,41-30-,48-46-,54-52- |
| InChIKey | JUXZZFOAOMWFCX-NINAQZAXNA-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 | CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC)OC(=O)CCCC\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 |