| SpectraBase Compound ID | DA2gUzjnvXI |
|---|---|
| InChI | InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-36-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-25-23-20-17-14-11-8-5-2/h7,10,12,14-17,19,23-26,28-29,31-32,34,36,40,43,56H,4-6,8-9,11,13,18,20-22,27,30,33,35,37-39,41-42,44-55H2,1-3H3/b10-7-,15-12-,17-14-,19-16-,25-23-,26-24-,29-28-,32-31-,36-34-,43-40- |
| InChIKey | DYOKUUDQDDUDOG-NAQZGZNDNA-N |
| Mol Weight | 899.4 g/mol |
| Molecular Formula | C59H94O6 |
| Exact Mass | 898.705041 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 44iJqh2IK3K |
|---|---|
| Name | TG 13:1_17:2_26:7 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 898.705040741 u |
| Formula | C59H94O6 |
| InChI | InChI=1S/C59H94O6/c1-4-7-10-13-16-19-22-24-26-27-28-29-30-31-32-33-34-36-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-35-25-23-20-17-14-11-8-5-2/h7,10,12,14-17,19,23-26,28-29,31-32,34,36,40,43,56H,4-6,8-9,11,13,18,20-22,27,30,33,35,37-39,41-42,44-55H2,1-3H3/b10-7-,15-12-,17-14-,19-16-,25-23-,26-24-,29-28-,32-31-,36-34-,43-40- |
| InChIKey | DYOKUUDQDDUDOG-NAQZGZNDNA-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 | CCCC\C=C/C\C=C/CCCCCCCC(=O)OC(COC(=O)CCCCCCC\C=C/CCC)COC(=O)CCC\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 |