| SpectraBase Compound ID | Cmx9gUFCoMy |
|---|---|
| InChI | InChI=1S/C74H112O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-43-44-46-48-50-52-54-56-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-15-12-9-6-3)80-74(77)68-65-62-59-57-55-53-51-49-47-45-42-31-29-27-25-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-25,28-31,33-34,36-37,39-40,43-45,47-48,50-51,53,57,59,71H,4-6,9,12-15,20-21,26-27,32,35,38,41-42,46,49,52,54-56,58,60-70H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,34-33-,37-36-,40-39-,44-43-,47-45-,50-48-,53-51-,59-57- |
| InChIKey | KKAFMAPUWKRXNF-HPMBUMNZNA-N |
| Mol Weight | 1097.7 g/mol |
| Molecular Formula | C74H112O6 |
| Exact Mass | 1096.845891 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3dqwDehieXE |
|---|---|
| Name | TG 9:0_26:7_36:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1096.845891320 u |
| Formula | C74H112O6 |
| InChI | InChI=1S/C74H112O6/c1-4-7-10-13-16-18-20-22-24-26-28-30-32-33-34-35-36-37-38-39-40-41-43-44-46-48-50-52-54-56-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-15-12-9-6-3)80-74(77)68-65-62-59-57-55-53-51-49-47-45-42-31-29-27-25-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-25,28-31,33-34,36-37,39-40,43-45,47-48,50-51,53,57,59,71H,4-6,9,12-15,20-21,26-27,32,35,38,41-42,46,49,52,54-56,58,60-70H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,25-23-,30-28-,31-29-,34-33-,37-36-,40-39-,44-43-,47-45-,50-48-,53-51-,59-57- |
| InChIKey | KKAFMAPUWKRXNF-HPMBUMNZNA-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 | CCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\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)CCC\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 |