| SpectraBase Compound ID | BHk6v6dfkF9 |
|---|---|
| InChI | InChI=1S/C47H91NO7/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-46(50)55-43(41-53-40-39-44(47(51)52)48(3,4)5)42-54-45(49)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h43-44H,6-42H2,1-5H3 |
| InChIKey | XFWIGFDCTDIRTK-UHFFFAOYNA-N |
| Mol Weight | 782.2 g/mol |
| Molecular Formula | C47H91NO7 |
| Exact Mass | 781.679554 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | A6ewQBUThVo |
|---|---|
| Name | DGTS 17:0_20:0 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryltrimethylhomo-Ser |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 781.679554267 u |
| Formula | C47H91NO7 |
| InChI | InChI=1S/C47H91NO7/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-46(50)55-43(41-53-40-39-44(47(51)52)48(3,4)5)42-54-45(49)37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h43-44H,6-42H2,1-5H3 |
| InChIKey | XFWIGFDCTDIRTK-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+H]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCC(=O)OC(COCCC(C([O-])=O)[N+](C)(C)C)COC(=O)CCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |