| SpectraBase Compound ID | FmPabntmnQe |
|---|---|
| InChI | InChI=1S/C58H97NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-32-34-36-38-40-42-44-46-48-56(60)65-53-54(52-64-51-50-55(58(62)63)59(3,4)5)66-57(61)49-47-45-43-41-39-37-35-33-30-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26,30,33,37,39,43,45,54-55H,6-8,10,12-14,16,19,22,25,27-29,31-32,34-36,38,40-42,44,46-53H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,26-24-,33-30-,39-37-,45-43- |
| InChIKey | VQFXYFNSSWBZEL-HBMJWUEFNA-N |
| Mol Weight | 920.4 g/mol |
| Molecular Formula | C58H97NO7 |
| Exact Mass | 919.726504 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7FiEEnnwfZ1 |
|---|---|
| Name | DGTS 26:2_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryltrimethylhomo-Ser |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 919.726504460 u |
| Formula | C58H97NO7 |
| InChI | InChI=1S/C58H97NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-31-32-34-36-38-40-42-44-46-48-56(60)65-53-54(52-64-51-50-55(58(62)63)59(3,4)5)66-57(61)49-47-45-43-41-39-37-35-33-30-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,26,30,33,37,39,43,45,54-55H,6-8,10,12-14,16,19,22,25,27-29,31-32,34-36,38,40-42,44,46-53H2,1-5H3/b11-9-,17-15-,20-18-,23-21-,26-24-,33-30-,39-37-,45-43- |
| InChIKey | VQFXYFNSSWBZEL-HBMJWUEFNA-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 | CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCC(=O)OCC(COCCC(C([O-])=O)[N+](C)(C)C)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |