| SpectraBase Spectrum ID |
G8FH7E9ehYO |
| Name |
DGTS 27:0_22:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryltrimethylhomo-Ser |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
941.804754782 u |
| Formula |
C59H107NO7 |
| InChI |
InChI=1S/C59H107NO7/c1-6-8-10-12-14-16-18-20-22-24-26-27-28-29-30-32-33-35-37-39-41-43-45-47-49-57(61)66-54-55(53-65-52-51-56(59(63)64)60(3,4)5)67-58(62)50-48-46-44-42-40-38-36-34-31-25-23-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23,31,34,55-56H,6-8,10,12-14,16,18-20,22,24-30,32-33,35-54H2,1-5H3/b11-9-,17-15-,23-21-,34-31- |
| InChIKey |
CGGFSDIJHRRLQS-COUHBGFBNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(COCCC(C([O-])=O)[N+](C)(C)C)OC(=O)CCCCCCCC\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 |
