| SpectraBase Compound ID | 9lz4ZCjVO71 |
|---|---|
| InChI | InChI=1S/C53H101NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-52(56)61-49(47-59-46-45-50(53(57)58)54(3,4)5)48-60-51(55)43-41-39-37-35-33-31-21-19-17-15-13-11-9-7-2/h23-24,49-50H,6-22,25-48H2,1-5H3/b24-23- |
| InChIKey | RCAXKXOLHGYHIO-VHXPQNKSNA-N |
| Mol Weight | 864.4 g/mol |
| Molecular Formula | C53H101NO7 |
| Exact Mass | 863.757805 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | IMdtkJ7VsGE |
|---|---|
| Name | DGTS 17:0_26:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryltrimethylhomo-Ser |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 863.757804589 u |
| Formula | C53H101NO7 |
| InChI | InChI=1S/C53H101NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-52(56)61-49(47-59-46-45-50(53(57)58)54(3,4)5)48-60-51(55)43-41-39-37-35-33-31-21-19-17-15-13-11-9-7-2/h23-24,49-50H,6-22,25-48H2,1-5H3/b24-23- |
| InChIKey | RCAXKXOLHGYHIO-VHXPQNKSNA-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 | CCCCCCCCCCCCCCCCC(=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 |