| SpectraBase Spectrum ID |
1JsLtiPh1tw |
| Name |
SMGDG O-28:3_24:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1068.787450208 u |
| Formula |
C61H112O12S |
| InChI |
InChI=1S/C61H112O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-29-31-33-35-37-39-41-43-45-47-49-51-69-53-55(54-70-61-59(65)60(73-74(66,67)68)58(64)56(52-62)72-61)71-57(63)50-48-46-44-42-40-38-36-34-32-30-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,21-24,26-27,55-56,58-62,64-65H,3-14,16,18-20,25,28-54H2,1-2H3,(H,66,67,68)/b17-15-,23-21-,24-22-,27-26- |
| InChIKey |
SSIHYBPXHCQPQF-FDVMVFICNA-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/CCCCCCCCCCCC(=O)OC(COCCCCCCCCCCCCC\C=C/C\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 |
