SpectraBase Compound ID | 8vdon0lA095 |
---|---|
InChI | InChI=1S/C42H82O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-8-6-4-2/h40,43H,3-39H2,1-2H3 |
InChIKey | ULLUVSBQUMSDMB-UHFFFAOYNA-N |
Mol Weight | 667.1 g/mol |
Molecular Formula | C42H82O5 |
Exact Mass | 666.616226 g/mol |
SpectraBase Spectrum ID | IgpPjgwXU6C |
---|---|
Name | DG 39:0 |
Classification | Glycerolipids [GL] |
Comments | Diacylglycerol |
Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 666.616225735 u |
Formula | C42H82O5 |
InChI | InChI=1S/C42H82O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-33-35-37-42(45)47-40(38-43)39-46-41(44)36-34-32-8-6-4-2/h40,43H,3-39H2,1-2H3 |
InChIKey | ULLUVSBQUMSDMB-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+Na]+ |
SMILES | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |