| SpectraBase Compound ID | 75VlvNH0SaK |
|---|---|
| InChI | InChI=1S/C74H120O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-37-39-40-42-44-46-48-50-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-51-49-47-45-43-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-20,24-27,30-33,38,41,45,47,51,53,71H,4-6,9,13-14,18,21-23,28-29,34-37,39-40,42-44,46,48-50,52,54-70H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,41-38-,47-45-,53-51- |
| InChIKey | COULOGLEJBFJCD-NDMRUMQXNA-N |
| Mol Weight | 1105.8 g/mol |
| Molecular Formula | C74H120O6 |
| Exact Mass | 1104.908492 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KmO5bnFE2lz |
|---|---|
| Name | TG 13:1_28:7_30:4 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1104.908491578 u |
| Formula | C74H120O6 |
| InChI | InChI=1S/C74H120O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-34-36-37-39-40-42-44-46-48-50-52-55-58-61-64-67-73(76)79-70-71(69-78-72(75)66-63-60-57-54-21-18-15-12-9-6-3)80-74(77)68-65-62-59-56-53-51-49-47-45-43-41-38-35-33-31-29-27-25-23-20-17-14-11-8-5-2/h7-8,10-12,15-17,19-20,24-27,30-33,38,41,45,47,51,53,71H,4-6,9,13-14,18,21-23,28-29,34-37,39-40,42-44,46,48-50,52,54-70H2,1-3H3/b10-7-,11-8-,15-12-,19-16-,20-17-,26-24-,27-25-,32-30-,33-31-,41-38-,47-45-,53-51- |
| InChIKey | COULOGLEJBFJCD-NDMRUMQXNA-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/CCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCC\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 |