| SpectraBase Compound ID | 5vN27AHLt10 |
|---|---|
| InChI | InChI=1S/C57H112O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-44-46-48-50-52-57(60)62-55(53-58)54-61-56(59)51-49-47-45-43-41-39-37-35-33-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h55,58H,3-54H2,1-2H3 |
| InChIKey | GHDGPYYIEYUYME-UHFFFAOYNA-N |
| Mol Weight | 877.5 g/mol |
| Molecular Formula | C57H112O5 |
| Exact Mass | 876.850977 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | B36lHO0xhy4 |
|---|---|
| Name | DG 25:0_29:0 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 876.850976701 u |
| Formula | C57H112O5 |
| InChI | InChI=1S/C57H112O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-44-46-48-50-52-57(60)62-55(53-58)54-61-56(59)51-49-47-45-43-41-39-37-35-33-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h55,58H,3-54H2,1-2H3 |
| InChIKey | GHDGPYYIEYUYME-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |