| SpectraBase Compound ID | GKu3zZDZMqA |
|---|---|
| InChI | InChI=1S/C61H112O6/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/h20-21,23-24,27-28,58H,4-19,22,25-26,29-57H2,1-3H3/b23-20-,24-21-,28-27- |
| InChIKey | NGRNCKYKSDRPGZ-XREFXPSDNA-N |
| Mol Weight | 941.6 g/mol |
| Molecular Formula | C61H112O6 |
| Exact Mass | 940.845891 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BY9KVBjOAj3 |
|---|---|
| Name | TG 16:1_16:1_26:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 940.845891320 u |
| Formula | C61H112O6 |
| InChI | InChI=1S/C61H112O6/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/h20-21,23-24,27-28,58H,4-19,22,25-26,29-57H2,1-3H3/b23-20-,24-21-,28-27- |
| InChIKey | NGRNCKYKSDRPGZ-XREFXPSDNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |