| SpectraBase Compound ID | 2okRDA0DZh4 |
|---|---|
| InChI | InChI=1S/C74H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-48-46-43-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,31-32,34-35,37-38,40-41,43-46,49,52,71H,4-6,9,12-15,22-24,29-30,33,36,39,42,47-48,50-51,53-70H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,35-34-,38-37-,41-40-,45-44-,46-43-,52-49- |
| InChIKey | KNHUDXZORHUKPY-UHIXNLJYNA-N |
| Mol Weight | 1101.7 g/mol |
| Molecular Formula | C74H116O6 |
| Exact Mass | 1100.877191 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1kPcDVKTKHQ |
|---|---|
| Name | TG 15:1_22:4_34:9 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1100.877191449 u |
| Formula | C74H116O6 |
| InChI | InChI=1S/C74H116O6/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-36-37-38-39-40-41-42-44-45-47-49-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-51-24-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-50-48-46-43-30-28-26-23-20-17-14-11-8-5-2/h7-8,10-11,16-21,25-28,31-32,34-35,37-38,40-41,43-46,49,52,71H,4-6,9,12-15,22-24,29-30,33,36,39,42,47-48,50-51,53-70H2,1-3H3/b10-7-,11-8-,19-16-,20-17-,21-18-,27-25-,28-26-,32-31-,35-34-,38-37-,41-40-,45-44-,46-43-,52-49- |
| InChIKey | KNHUDXZORHUKPY-UHIXNLJYNA-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 | CCCCC\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)CCCCCCCC\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 |