| SpectraBase Spectrum ID |
K6moKrGmWNZ |
| Name |
DGTS 21:2_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryltrimethylhomo-Ser |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
769.585653881 u |
| Formula |
C47H79NO7 |
| InChI |
InChI=1S/C47H79NO7/c1-6-8-10-12-14-16-18-20-21-22-23-24-26-27-29-31-33-35-37-45(49)54-42-43(41-53-40-39-44(47(51)52)48(3,4)5)55-46(50)38-36-34-32-30-28-25-19-17-15-13-11-9-7-2/h9,11,15-18,21-22,25,28,32,34,43-44H,6-8,10,12-14,19-20,23-24,26-27,29-31,33,35-42H2,1-5H3/b11-9-,17-15-,18-16-,22-21-,28-25-,34-32- |
| InChIKey |
DYWSKADZTVNAFC-OOQLIVHHNA-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 |
CCCCCC\C=C/C\C=C/CCCCCCCCCC(=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 |
