| SpectraBase Compound ID | JelqS36sted |
|---|---|
| InChI | InChI=1S/C50H95NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-49(53)58-46(44-56-43-42-47(50(54)55)51(3,4)5)45-57-48(52)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h22-23,46-47H,6-21,24-45H2,1-5H3/b23-22- |
| InChIKey | KKRUCYPGRZWGKM-FCQUAONHNA-N |
| Mol Weight | 822.3 g/mol |
| Molecular Formula | C50H95NO7 |
| Exact Mass | 821.710854 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KA5mEaUbrp9 |
|---|---|
| Name | DGTS 16:0_24:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryltrimethylhomo-Ser |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 821.710854396 u |
| Formula | C50H95NO7 |
| InChI | InChI=1S/C50H95NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-29-31-33-35-37-39-41-49(53)58-46(44-56-43-42-47(50(54)55)51(3,4)5)45-57-48(52)40-38-36-34-32-30-28-19-17-15-13-11-9-7-2/h22-23,46-47H,6-21,24-45H2,1-5H3/b23-22- |
| InChIKey | KKRUCYPGRZWGKM-FCQUAONHNA-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+H]+ |
| SMILES | CCCCCCCCCCCCCCCC(=O)OCC(COCCC(C([O-])=O)[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |