| SpectraBase Spectrum ID |
87t7EbMWT81 |
| Name |
SMGDG O-24:2_28:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1070.803100273 u |
| Formula |
C61H114O12S |
| InChI |
InChI=1S/C61H114O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-29-30-32-34-36-38-40-42-44-46-48-50-57(63)71-55(54-70-61-59(65)60(73-74(66,67)68)58(64)56(52-62)72-61)53-69-51-49-47-45-43-41-39-37-35-33-31-26-24-22-20-18-16-14-12-10-8-6-4-2/h16,18,21-24,55-56,58-62,64-65H,3-15,17,19-20,25-54H2,1-2H3,(H,66,67,68)/b18-16-,23-21-,24-22- |
| InChIKey |
FLXGJCIURDKEAY-DTXVDQHXNA-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/CCCCCCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCC\C=C/C\C=C/CCCCCCC)COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
