| SpectraBase Compound ID | 4ZVDZJ9lm5T |
|---|---|
| InChI | InChI=1S/C61H88O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-37-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-36-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-23-20-17-14-11-8-5-2/h7-12,16-21,25-26,28-29,31-32,34-38,40,42,44-47,49,58H,4-6,13-15,22-24,27,30,33,39,41,43,48,50-57H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,29-28-,32-31-,37-34-,38-35-,40-36-,45-42-,47-44-,49-46- |
| InChIKey | USRNFHSKAQSOEN-OHBCIQIPNA-N |
| Mol Weight | 917.4 g/mol |
| Molecular Formula | C61H88O6 |
| Exact Mass | 916.658091 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KdKcWWWugOr |
|---|---|
| Name | TG 16:4_16:4_26:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 916.658090548 u |
| Formula | C61H88O6 |
| InChI | InChI=1S/C61H88O6/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-37-39-42-45-48-51-54-60(63)66-57-58(67-61(64)55-52-49-46-43-40-36-24-21-18-15-12-9-6-3)56-65-59(62)53-50-47-44-41-38-35-23-20-17-14-11-8-5-2/h7-12,16-21,25-26,28-29,31-32,34-38,40,42,44-47,49,58H,4-6,13-15,22-24,27,30,33,39,41,43,48,50-57H2,1-3H3/b10-7-,11-8-,12-9-,19-16-,20-17-,21-18-,26-25-,29-28-,32-31-,37-34-,38-35-,40-36-,45-42-,47-44-,49-46- |
| InChIKey | USRNFHSKAQSOEN-OHBCIQIPNA-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 | CC\C=C/C\C=C/C\C=C/C\C=C/CCC(=O)OCC(COC(=O)CCC\C=C/C\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 |