| SpectraBase Compound ID | BrMZE3JOLW8 |
|---|---|
| InChI | InChI=1S/C48H91NO7/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-47(51)56-44(42-54-41-40-45(48(52)53)49(3,4)5)43-55-46(50)38-36-34-32-30-15-13-11-9-7-2/h20-21,44-45H,6-19,22-43H2,1-5H3/b21-20- |
| InChIKey | LXGRTJGFJBOBIM-MRCUWXFGNA-N |
| Mol Weight | 794.3 g/mol |
| Molecular Formula | C48H91NO7 |
| Exact Mass | 793.679554 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3gmtHaGoMwL |
|---|---|
| Name | DGTS 12:0_26:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryltrimethylhomo-Ser |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 793.679554267 u |
| Formula | C48H91NO7 |
| InChI | InChI=1S/C48H91NO7/c1-6-8-10-12-14-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-47(51)56-44(42-54-41-40-45(48(52)53)49(3,4)5)43-55-46(50)38-36-34-32-30-15-13-11-9-7-2/h20-21,44-45H,6-19,22-43H2,1-5H3/b21-20- |
| InChIKey | LXGRTJGFJBOBIM-MRCUWXFGNA-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 | CCCCCCCCCCCC(=O)OCC(COCCC(C([O-])=O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |