| SpectraBase Compound ID | 7qwbTIkQIg1 |
|---|---|
| InChI | InChI=1S/C72H138O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-39-40-42-44-46-48-50-52-54-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-12-9-6-3)78-72(75)66-63-60-57-55-53-51-49-47-45-43-41-38-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h26,28,69H,4-25,27,29-68H2,1-3H3/b28-26- |
| InChIKey | MXSQTIRTUOAZRE-SGEDCAFJNA-N |
| Mol Weight | 1099.9 g/mol |
| Molecular Formula | C72H138O6 |
| Exact Mass | 1099.049342 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | TFpVOAqLGy |
|---|---|
| Name | TG 8:0_28:1_33:0 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1099.049342158 u |
| Formula | C72H138O6 |
| InChI | InChI=1S/C72H138O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-34-35-36-37-39-40-42-44-46-48-50-52-54-56-59-62-65-71(74)77-68-69(67-76-70(73)64-61-58-12-9-6-3)78-72(75)66-63-60-57-55-53-51-49-47-45-43-41-38-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h26,28,69H,4-25,27,29-68H2,1-3H3/b28-26- |
| InChIKey | MXSQTIRTUOAZRE-SGEDCAFJNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |