| SpectraBase Spectrum ID |
98An1FRU3cD |
| Name |
DGTS 26:2_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryltrimethylhomo-Ser |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
865.679554267 u |
| Formula |
C54H91NO7 |
| InChI |
InChI=1S/C54H91NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-32-34-36-38-40-42-44-52(56)61-49-50(48-60-47-46-51(54(58)59)55(3,4)5)62-53(57)45-43-41-39-37-35-33-30-21-19-17-15-13-11-9-7-2/h9,11,15,17-18,20-21,23-24,30,35,37,41,43,50-51H,6-8,10,12-14,16,19,22,25-29,31-34,36,38-40,42,44-49H2,1-5H3/b11-9-,17-15-,20-18-,24-23-,30-21-,37-35-,43-41- |
| InChIKey |
ZPNMUZRHVHGGDI-HZQGMIPONA-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)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 |
