| SpectraBase Compound ID | 238Bh9qjlM7 |
|---|---|
| InChI | InChI=1S/C65H122O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-32-34-35-37-39-41-43-45-47-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-12-9-6-3)71-65(68)59-56-53-50-48-46-44-42-40-38-36-33-30-28-26-24-22-20-18-16-14-11-8-5-2/h25-28,62H,4-24,29-61H2,1-3H3/b27-25-,28-26- |
| InChIKey | KISIRLLBPCTDAU-LBXGSASVNA-N |
| Mol Weight | 999.7 g/mol |
| Molecular Formula | C65H122O6 |
| Exact Mass | 998.924142 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1gQGgtNxrUT |
|---|---|
| Name | TG 8:0_26:1_28:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 998.924141642 u |
| Formula | C65H122O6 |
| InChI | InChI=1S/C65H122O6/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-32-34-35-37-39-41-43-45-47-49-52-55-58-64(67)70-61-62(60-69-63(66)57-54-51-12-9-6-3)71-65(68)59-56-53-50-48-46-44-42-40-38-36-33-30-28-26-24-22-20-18-16-14-11-8-5-2/h25-28,62H,4-24,29-61H2,1-3H3/b27-25-,28-26- |
| InChIKey | KISIRLLBPCTDAU-LBXGSASVNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |