| SpectraBase Compound ID | 9DSKajchWCm |
|---|---|
| InChI | InChI=1S/C50H92O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-18-15-12-9-6-3)56-50(53)44-41-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2/h23-26,47H,4-22,27-46H2,1-3H3/b25-23-,26-24- |
| InChIKey | QKHCHIGWQUKOEP-YPAXQUSRNA-N |
| Mol Weight | 789.3 g/mol |
| Molecular Formula | C50H92O6 |
| Exact Mass | 788.689391 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3oFX4AfTCrA |
|---|---|
| Name | TG 11:0_18:1_18:1 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 788.689390676 u |
| Formula | C50H92O6 |
| InChI | InChI=1S/C50H92O6/c1-4-7-10-13-16-19-21-23-25-27-29-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-18-15-12-9-6-3)56-50(53)44-41-38-35-32-30-28-26-24-22-20-17-14-11-8-5-2/h23-26,47H,4-22,27-46H2,1-3H3/b25-23-,26-24- |
| InChIKey | QKHCHIGWQUKOEP-YPAXQUSRNA-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 | CCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |