| SpectraBase Compound ID | DqzJGWXFTxo |
|---|---|
| InChI | InChI=1S/C77H130O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-36-37-38-39-40-41-42-43-45-46-48-50-52-54-56-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-18-15-12-9-6-3)83-77(80)71-68-65-62-59-57-55-53-51-49-47-44-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25,29,31,35-36,38-39,41-42,45-46,50,52,56,58,74H,4-6,8-9,11-15,17-18,20-22,24,26-28,30,32-34,37,40,43-44,47-49,51,53-55,57,59-73H2,1-3H3/b10-7-,19-16-,25-23-,31-29-,36-35-,39-38-,42-41-,46-45-,52-50-,58-56- |
| InChIKey | VDSCQSYHSAVOSH-PYMMAQPQNA-N |
| Mol Weight | 1151.9 g/mol |
| Molecular Formula | C77H130O6 |
| Exact Mass | 1150.986742 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5k0wZ4O96lW |
|---|---|
| Name | TG 11:0_27:0_36:10 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1150.986741900 u |
| Formula | C77H130O6 |
| InChI | InChI=1S/C77H130O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-35-36-37-38-39-40-41-42-43-45-46-48-50-52-54-56-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-18-15-12-9-6-3)83-77(80)71-68-65-62-59-57-55-53-51-49-47-44-34-32-30-28-26-24-22-20-17-14-11-8-5-2/h7,10,16,19,23,25,29,31,35-36,38-39,41-42,45-46,50,52,56,58,74H,4-6,8-9,11-15,17-18,20-22,24,26-28,30,32-34,37,40,43-44,47-49,51,53-55,57,59-73H2,1-3H3/b10-7-,19-16-,25-23-,31-29-,36-35-,39-38-,42-41-,46-45-,52-50-,58-56- |
| InChIKey | VDSCQSYHSAVOSH-PYMMAQPQNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCC(=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 |