| SpectraBase Spectrum ID |
3en6xmIhrba |
| Name |
DGTS 9:0_26:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryltrimethylhomo-Ser |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
745.585653881 u |
| Formula |
C45H79NO7 |
| InChI |
InChI=1S/C45H79NO7/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-44(48)53-41(39-51-38-37-42(45(49)50)46(3,4)5)40-52-43(47)35-33-31-13-11-9-7-2/h8,10,14-15,17-18,20-21,41-42H,6-7,9,11-13,16,19,22-40H2,1-5H3/b10-8-,15-14-,18-17-,21-20- |
| InChIKey |
XHBXXXMHDAODRE-FFSDQCCLNA-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 |
CCCCCCCCC(=O)OCC(COCCC(C([O-])=O)[N+](C)(C)C)OC(=O)CCCCCCCCCCCC\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 |
