| SpectraBase Compound ID | KIsMMMBWyAs |
|---|---|
| InChI | InChI=1S/C77H148O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-42-43-45-46-48-50-52-54-56-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-18-15-12-9-6-3)83-77(80)71-68-65-62-59-57-55-53-51-49-47-44-32-30-28-26-24-22-20-17-14-11-8-5-2/h28,30,74H,4-27,29,31-73H2,1-3H3/b30-28- |
| InChIKey | MFZBESOOEISRON-HYOGKJQXNA-N |
| Mol Weight | 1170.0 g/mol |
| Molecular Formula | C77H148O6 |
| Exact Mass | 1169.127592 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8wHDNWvLEU9 |
|---|---|
| Name | TG 11:0_26:1_37:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1169.127592480 u |
| Formula | C77H148O6 |
| InChI | InChI=1S/C77H148O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-33-34-35-36-37-38-39-40-41-42-43-45-46-48-50-52-54-56-58-61-64-67-70-76(79)82-73-74(72-81-75(78)69-66-63-60-18-15-12-9-6-3)83-77(80)71-68-65-62-59-57-55-53-51-49-47-44-32-30-28-26-24-22-20-17-14-11-8-5-2/h28,30,74H,4-27,29,31-73H2,1-3H3/b30-28- |
| InChIKey | MFZBESOOEISRON-HYOGKJQXNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |