| SpectraBase Spectrum ID |
6Qlm8yB5fng |
| Name |
DGTS 25:0_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryltrimethylhomo-Ser |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
855.695204332 u |
| Formula |
C53H93NO7 |
| InChI |
InChI=1S/C53H93NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-28-30-31-33-35-37-39-41-43-51(55)60-48-49(47-59-46-45-50(53(57)58)54(3,4)5)61-52(56)44-42-40-38-36-34-32-29-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,29,34,36,40,42,49-50H,6-8,10,12-14,16,18-20,22-28,30-33,35,37-39,41,43-48H2,1-5H3/b11-9-,17-15-,29-21-,36-34-,42-40- |
| InChIKey |
PANPPAUUKARNDB-BALVJIAXNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCC(=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 |
