| SpectraBase Spectrum ID |
u7iysjYgjn |
| Name |
DGTS 21:2_18:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryltrimethylhomo-Ser |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
795.601303945 u |
| Formula |
C49H81NO7 |
| InChI |
InChI=1S/C49H81NO7/c1-6-8-10-12-14-16-18-20-22-23-24-26-27-29-31-33-35-37-39-47(51)56-44-45(43-55-42-41-46(49(53)54)50(3,4)5)57-48(52)40-38-36-34-32-30-28-25-21-19-17-15-13-11-9-7-2/h9,11,15-18,21-23,25,30,32,36,38,45-46H,6-8,10,12-14,19-20,24,26-29,31,33-35,37,39-44H2,1-5H3/b11-9-,17-15-,18-16-,23-22-,25-21-,32-30-,38-36- |
| InChIKey |
BWEICEAGSHEUAK-GBVRMQONNA-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)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 |
