| SpectraBase Compound ID | 5LYukxIIV6 |
|---|---|
| InChI | InChI=1S/C42H80O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-41(44)46-39-40(38-43)47-42(45)37-35-33-31-28-14-12-10-8-6-4-2/h8,10,40,43H,3-7,9,11-39H2,1-2H3/b10-8- |
| InChIKey | LZWYRTYUJDSIER-NTMALXAHNA-N |
| Mol Weight | 665.1 g/mol |
| Molecular Formula | C42H80O5 |
| Exact Mass | 664.600576 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BQLbR3Mr8gv |
|---|---|
| Name | DG 26:0_13:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 664.600575671 u |
| Formula | C42H80O5 |
| InChI | InChI=1S/C42H80O5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-27-29-30-32-34-36-41(44)46-39-40(38-43)47-42(45)37-35-33-31-28-14-12-10-8-6-4-2/h8,10,40,43H,3-7,9,11-39H2,1-2H3/b10-8- |
| InChIKey | LZWYRTYUJDSIER-NTMALXAHNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC\C=C/CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |