| SpectraBase Spectrum ID |
9xhJWzCHmmu |
| Name |
DGTS 21:2_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryltrimethylhomo-Ser |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
849.648254138 u |
| Formula |
C53H87NO7 |
| InChI |
InChI=1S/C53H87NO7/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-52(56)61-49(47-59-46-45-50(53(57)58)54(3,4)5)48-60-51(55)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h8,10,14,16-17,19-20,22-23,25-26,28,32,34,38,40,49-50H,6-7,9,11-13,15,18,21,24,27,29-31,33,35-37,39,41-48H2,1-5H3/b10-8-,16-14-,19-17-,22-20-,25-23-,28-26-,34-32-,40-38- |
| InChIKey |
LHGHCNLBZAAUIX-ILWCXKAQNA-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/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
