| SpectraBase Compound ID | HYPfAUHEnIK |
|---|---|
| InChI | InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h24,26-27,29,56H,4-23,25,28,30-55H2,1-3H3/b26-24-,29-27- |
| InChIKey | HCYYXUGWSWQCRH-NPGLLJSBNA-N |
| Mol Weight | 915.5 g/mol |
| Molecular Formula | C59H110O6 |
| Exact Mass | 914.830241 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | FBXdZ3vFW5j |
|---|---|
| Name | TG 13:0_21:1_22:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 914.830241256 u |
| Formula | C59H110O6 |
| InChI | InChI=1S/C59H110O6/c1-4-7-10-13-16-19-22-24-26-28-30-32-33-35-37-40-43-46-49-52-58(61)64-55-56(54-63-57(60)51-48-45-42-39-21-18-15-12-9-6-3)65-59(62)53-50-47-44-41-38-36-34-31-29-27-25-23-20-17-14-11-8-5-2/h24,26-27,29,56H,4-23,25,28,30-55H2,1-3H3/b26-24-,29-27- |
| InChIKey | HCYYXUGWSWQCRH-NPGLLJSBNA-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 | CCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |