| SpectraBase Spectrum ID |
3e7spjBQODS |
| Name |
DGTS 22:4_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryltrimethylhomo-Ser |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
805.585653881 u |
| Formula |
C50H79NO7 |
| InChI |
InChI=1S/C50H79NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-28-30-32-34-36-38-40-48(52)57-45-46(44-56-43-42-47(50(54)55)51(3,4)5)58-49(53)41-39-37-35-33-31-29-26-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-22,24-26,31,33,37,39,46-47H,6-7,12-13,18-19,23,27-30,32,34-36,38,40-45H2,1-5H3/b10-8-,11-9-,16-14-,17-15-,22-20-,25-24-,26-21-,33-31-,39-37- |
| InChIKey |
PTPDGFAAAROQSN-WCYKUVQPNA-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/C\C=C/CCCCCCCCC(=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 |
