| SpectraBase Spectrum ID |
DefR2DC5DAV |
| Name |
DGTS 14:1_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryltrimethylhomo-Ser |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
673.491753494 u |
| Formula |
C40H67NO7 |
| InChI |
InChI=1S/C40H67NO7/c1-6-8-10-12-14-16-18-19-21-23-25-27-29-31-39(43)48-36(34-46-33-32-37(40(44)45)41(3,4)5)35-47-38(42)30-28-26-24-22-20-17-15-13-11-9-7-2/h8,10,13-16,19,21,25,27,36-37H,6-7,9,11-12,17-18,20,22-24,26,28-35H2,1-5H3/b10-8-,15-13-,16-14-,21-19-,27-25- |
| InChIKey |
KPDAGZRXERAXGL-NPJXDTLLNA-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 |
CCCC\C=C/CCCCCCCC(=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 |
