| SpectraBase Spectrum ID |
G1HNQGU70Bu |
| Name |
DGTS 17:2_22:6 |
| Classification |
Glycerolipids [GL] |
| Comments |
Diacylglyceryltrimethylhomo-Ser |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
793.585653881 u |
| Formula |
C49H79NO7 |
| InChI |
InChI=1S/C49H79NO7/c1-6-8-10-12-14-16-18-20-22-23-24-25-26-28-30-32-34-36-38-40-48(52)57-45(43-55-42-41-46(49(53)54)50(3,4)5)44-56-47(51)39-37-35-33-31-29-27-21-19-17-15-13-11-9-7-2/h8,10,13-16,19-22,24-25,28,30,34,36,45-46H,6-7,9,11-12,17-18,23,26-27,29,31-33,35,37-44H2,1-5H3/b10-8-,15-13-,16-14-,21-19-,22-20-,25-24-,30-28-,36-34- |
| InChIKey |
NQIVJYSLTXNISX-BRYGMMRHNA-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/C\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/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
