| SpectraBase Spectrum ID |
6Om0lEMYYkE |
| Name |
DGTS 22:2_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryltrimethylhomo-Ser |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
783.601303945 u |
| Formula |
C48H81NO7 |
| InChI |
InChI=1S/C48H81NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-27-28-30-32-34-36-38-46(50)55-43-44(42-54-41-40-45(48(52)53)49(3,4)5)56-47(51)39-37-35-33-31-29-26-19-17-15-13-11-9-7-2/h9,11,14-17,20-21,26,29,33,35,44-45H,6-8,10,12-13,18-19,22-25,27-28,30-32,34,36-43H2,1-5H3/b11-9-,16-14-,17-15-,21-20-,29-26-,35-33- |
| InChIKey |
OCBCNQHQYAOQFH-OICYMIMPNA-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/CCCCCCCCCCCC(=O)OCC(COCCC(C([O-])=O)[N+](C)(C)C)OC(=O)CC\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 |
