| SpectraBase Spectrum ID |
3xDz9zjg16q |
| Name |
SMGDG O-26:1_28:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1096.818750337 u |
| Formula |
C63H116O12S |
| InChI |
InChI=1S/C63H116O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-30-32-34-36-38-40-42-44-46-48-50-52-59(65)73-57(56-72-63-61(67)62(75-76(68,69)70)60(66)58(54-64)74-63)55-71-53-51-49-47-45-43-41-39-37-35-33-31-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21-24,27,29,57-58,60-64,66-67H,3-14,16,18-20,25-26,28,30-56H2,1-2H3,(H,68,69,70)/b17-15-,23-21-,24-22-,29-27- |
| InChIKey |
NIVDWPUPGPVPCY-DWDDFXKGNA-N |
| Ion Polarity |
N |
| 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/CCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCCCCCCCCCCC\C=C/C\C=C/C\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
