| SpectraBase Spectrum ID |
BsmJqBkTc1O |
| Name |
DGTS 24:1_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryltrimethylhomo-Ser |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
839.663904203 u |
| Formula |
C52H89NO7 |
| InChI |
InChI=1S/C52H89NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-27-29-30-32-34-36-38-40-42-50(54)59-47-48(46-58-45-44-49(52(56)57)53(3,4)5)60-51(55)43-41-39-37-35-33-31-28-21-19-17-15-13-11-9-7-2/h9,11,15,17,21,23-24,28,33,35,39,41,48-49H,6-8,10,12-14,16,18-20,22,25-27,29-32,34,36-38,40,42-47H2,1-5H3/b11-9-,17-15-,24-23-,28-21-,35-33-,41-39- |
| InChIKey |
CFGYYPYGSYRFRP-GSNYINFBNA-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 |
CCCCCCCCCC\C=C/CCCCCCCCCCCC(=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 |
