| SpectraBase Compound ID | DXmOludWDFQ |
|---|---|
| InChI | InChI=1S/C77H112O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-50-47-43-33-30-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-45-42-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-35,37-38,40-43,45-47,49,51,53-56,58,62,65,74H,4-6,13-15,22-24,31-33,36,39,44,48,50,52,57,59-61,63-64,66-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-34-,38-37-,41-40-,45-42-,47-43-,49-46-,54-51-,56-53-,58-55-,65-62- |
| InChIKey | XOGKCMAVFVNZJD-KTOPVHPINA-N |
| Mol Weight | 1133.7 g/mol |
| Molecular Formula | C77H112O6 |
| Exact Mass | 1132.845891 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2DXsnhykmC8 |
|---|---|
| Name | TG 22:5_22:6_30:8 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1132.845891320 u |
| Formula | C77H112O6 |
| InChI | InChI=1S/C77H112O6/c1-4-7-10-13-16-19-22-25-28-31-34-35-36-37-38-39-40-41-44-46-49-52-55-58-61-64-67-70-76(79)82-73-74(83-77(80)71-68-65-62-59-56-53-50-47-43-33-30-27-24-21-18-15-12-9-6-3)72-81-75(78)69-66-63-60-57-54-51-48-45-42-32-29-26-23-20-17-14-11-8-5-2/h7-12,16-21,25-30,34-35,37-38,40-43,45-47,49,51,53-56,58,62,65,74H,4-6,13-15,22-24,31-33,36,39,44,48,50,52,57,59-61,63-64,66-73H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,28-25-,29-26-,30-27-,35-34-,38-37-,41-40-,45-42-,47-43-,49-46-,54-51-,56-53-,58-55-,65-62- |
| InChIKey | XOGKCMAVFVNZJD-KTOPVHPINA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCC(=O)OCC(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/CC)OC(=O)CC\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 |