| SpectraBase Compound ID | 5mNZha9E48s |
|---|---|
| InChI | InChI=1S/C59H86O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-23-20-17-14-11-8-5-2/h7-12,16-21,25-26,28-29,31-34,36-38,40,42,44-45,47,56H,4-6,13-15,22-24,27,30,35,39,41,43,46,48-55H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,29-28-,32-31-,36-33-,38-34-,40-37-,45-42-,47-44- |
| InChIKey | BDJIHSMGAIBYPE-IRBCJGDRNA-N |
| Mol Weight | 891.3 g/mol |
| Molecular Formula | C59H86O6 |
| Exact Mass | 890.64244 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DJYkSWKYYyy |
|---|---|
| Name | TG 16:4_16:4_24:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 890.642440483 u |
| Formula | C59H86O6 |
| InChI | InChI=1S/C59H86O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-35-37-40-43-46-49-52-58(61)64-55-56(65-59(62)53-50-47-44-41-38-34-24-21-18-15-12-9-6-3)54-63-57(60)51-48-45-42-39-36-33-23-20-17-14-11-8-5-2/h7-12,16-21,25-26,28-29,31-34,36-38,40,42,44-45,47,56H,4-6,13-15,22-24,27,30,35,39,41,43,46,48-55H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,29-28-,32-31-,36-33-,38-34-,40-37-,45-42-,47-44- |
| InChIKey | BDJIHSMGAIBYPE-IRBCJGDRNA-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/CCC(=O)OCC(COC(=O)CCCC\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/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |