| SpectraBase Compound ID | H8D8Zbf0XKJ |
|---|---|
| InChI | InChI=1S/C77H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-39-40-41-42-44-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-43-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-33,35-36,38-39,41-43,45,47-48,50,52,55-56,59,74H,4-6,9,13-14,18,22-23,29-30,34,37,40,44,46,49,51,53-54,57-58,60-73H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,36-35-,39-38-,42-41-,43-32-,47-45-,50-48-,55-52-,59-56- |
| InChIKey | XOIKMDBLGUXPJK-HEGVEDJXNA-N |
| Mol Weight | 1137.8 g/mol |
| Molecular Formula | C77H116O6 |
| Exact Mass | 1136.877191 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1lPVNPV0zse |
|---|---|
| Name | TG 16:2_24:6_34:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1136.877191449 u |
| Formula | C77H116O6 |
| InChI | InChI=1S/C77H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-34-35-36-37-38-39-40-41-42-44-45-47-49-52-55-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-57-54-51-24-21-18-15-12-9-6-3)83-77(80)71-68-65-62-59-56-53-50-48-46-43-32-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-21,24-28,31-33,35-36,38-39,41-43,45,47-48,50,52,55-56,59,74H,4-6,9,13-14,18,22-23,29-30,34,37,40,44,46,49,51,53-54,57-58,60-73H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,24-21-,27-25-,28-26-,33-31-,36-35-,39-38-,42-41-,43-32-,47-45-,50-48-,55-52-,59-56- |
| InChIKey | XOIKMDBLGUXPJK-HEGVEDJXNA-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 | CCC\C=C/C\C=C/CCCCCCCC(=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)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 |