| SpectraBase Compound ID | KcJ3UoC0Neu |
|---|---|
| InChI | InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h21-26,50H,4-20,27-49H2,1-3H3/b24-21-,25-22-,26-23- |
| InChIKey | XFUGMBAPQJQXQM-QTZAHZFENA-N |
| Mol Weight | 829.3 g/mol |
| Molecular Formula | C53H96O6 |
| Exact Mass | 828.720691 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 53dfXf5293N |
|---|---|
| Name | TG 16:1_17:1_17:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 828.720690805 u |
| Formula | C53H96O6 |
| InChI | InChI=1S/C53H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-46-52(55)58-49-50(48-57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)59-53(56)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h21-26,50H,4-20,27-49H2,1-3H3/b24-21-,25-22-,26-23- |
| InChIKey | XFUGMBAPQJQXQM-QTZAHZFENA-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+NH4]+ |
| SMILES | CCCCCCC\C=C/CCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |