| SpectraBase Compound ID | D1kX1M5QcHp |
|---|---|
| InChI | InChI=1S/C44H83NO7/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-43(47)52-40(39-51-42(46)34-32-30-11-9-7-2)38-50-37-36-41(44(48)49)45(3,4)5/h18-19,40-41H,6-17,20-39H2,1-5H3/b19-18- |
| InChIKey | LEMMZXXOFCKAIC-HNENSFHCNA-N |
| Mol Weight | 738.1 g/mol |
| Molecular Formula | C44H83NO7 |
| Exact Mass | 737.616954 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 | Ec9nXw3UJez |
|---|---|
| Name | DGTS 8:0_26:1 |
| Classification | Glycerolipids [GL] |
| Comments | Diacylglyceryltrimethylhomo-Ser |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 737.616954010 u |
| Formula | C44H83NO7 |
| InChI | InChI=1S/C44H83NO7/c1-6-8-10-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-35-43(47)52-40(39-51-42(46)34-32-30-11-9-7-2)38-50-37-36-41(44(48)49)45(3,4)5/h18-19,40-41H,6-17,20-39H2,1-5H3/b19-18- |
| InChIKey | LEMMZXXOFCKAIC-HNENSFHCNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC(COCCC(C([O-])=O)[N+](C)(C)C)COC(=O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |