| SpectraBase Spectrum ID |
5wo69jMYTjF |
| Name |
DGTS 18:2_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryltrimethylhomo-Ser |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
807.601303945 u |
| Formula |
C50H81NO7 |
| InChI |
InChI=1S/C50H81NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-49(53)58-46(44-56-43-42-47(50(54)55)51(3,4)5)45-57-48(52)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-22,24-26,29,31,35,37,46-47H,6-7,9,11-13,18-19,23,27-28,30,32-34,36,38-45H2,1-5H3/b10-8-,16-14-,17-15-,22-20-,25-24-,26-21-,31-29-,37-35- |
| InChIKey |
AVVJYCSJBFXBLA-ZPBIJWSINA-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 |
CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COCCC(C([O-])=O)[N+](C)(C)C)OC(=O)CC\C=C/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 |
