| SpectraBase Compound ID | DWqeTQL14at |
|---|---|
| InChI | InChI=1S/C53H80O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-29-30-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-15-12-9-6-3)59-53(56)47-44-41-38-35-33-31-28-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-24,26-28,30,32-33,35,37,40-41,44,50H,4-6,9,12-15,20-21,25,29,31,34,36,38-39,42-43,45-49H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,27-26-,28-23-,32-30-,35-33-,40-37-,44-41- |
| InChIKey | OHWSHWZIPTYGFK-BESHWFTONA-N |
| Mol Weight | 813.2 g/mol |
| Molecular Formula | C53H80O6 |
| Exact Mass | 812.59549 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3UheDTqFcft |
|---|---|
| Name | TG 10:0_18:5_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 812.595490290 u |
| Formula | C53H80O6 |
| InChI | InChI=1S/C53H80O6/c1-4-7-10-13-16-18-20-22-24-25-26-27-29-30-32-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-15-12-9-6-3)59-53(56)47-44-41-38-35-33-31-28-23-21-19-17-14-11-8-5-2/h7-8,10-11,16-19,22-24,26-28,30,32-33,35,37,40-41,44,50H,4-6,9,12-15,20-21,25,29,31,34,36,38-39,42-43,45-49H2,1-3H3/b10-7-,11-8-,18-16-,19-17-,24-22-,27-26-,28-23-,32-30-,35-33-,40-37-,44-41- |
| InChIKey | OHWSHWZIPTYGFK-BESHWFTONA-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(=O)OCC(COC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)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 |