| SpectraBase Spectrum ID |
L6fLWiy4pew |
| Name |
DGTS 18:3_26:4 |
| 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/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-53(57)62-50(48-60-47-46-51(54(58)59)55(3,4)5)49-61-52(56)44-42-40-38-36-34-32-30-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-25,30,50-51H,6-7,12-13,18-19,23,26-29,31-49H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,30-21- |
| InChIKey |
MQUOIFWEQGKQBQ-KCUNPCLHNA-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 |
CC\C=C/C\C=C/C\C=C/CCCCCCCC(=O)OCC(COCCC(C([O-])=O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCC\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 |
