| SpectraBase Compound ID | CphQ1vwQklz |
|---|---|
| InChI | InChI=1S/C44H80O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-29-31-34-37-43(46)49-40-41(50-44(47)38-35-32-28-18-15-12-9-6-3)39-48-42(45)36-33-30-27-17-14-11-8-5-2/h19-20,22-23,41H,4-18,21,24-40H2,1-3H3/b20-19-,23-22- |
| InChIKey | MLWWBCUXCODZMW-XUQDTYRNNA-N |
| Mol Weight | 705.1 g/mol |
| Molecular Formula | C44H80O6 |
| Exact Mass | 704.59549 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | GgI4ZGNqCIE |
|---|---|
| Name | TG 11:0_11:0_19:2 |
| Classification | Glycerolipids [GL] |
| Comments | Triacylglyceride |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 704.595490290 u |
| Formula | C44H80O6 |
| InChI | InChI=1S/C44H80O6/c1-4-7-10-13-16-19-20-21-22-23-24-25-26-29-31-34-37-43(46)49-40-41(50-44(47)38-35-32-28-18-15-12-9-6-3)39-48-42(45)36-33-30-27-17-14-11-8-5-2/h19-20,22-23,41H,4-18,21,24-40H2,1-3H3/b20-19-,23-22- |
| InChIKey | MLWWBCUXCODZMW-XUQDTYRNNA-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/C\C=C/CCCCCC)OC(=O)CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |