| SpectraBase Spectrum ID |
5UDfhsZFgtv |
| Name |
SMGDG O-14:1_26:3 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
900.599649436 u |
| Formula |
C49H88O12S |
| InChI |
InChI=1S/C49H88O12S/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-27-28-30-32-34-36-38-45(51)59-43(41-57-39-37-35-33-31-29-16-14-12-10-8-6-4-2)42-58-49-47(53)48(61-62(54,55)56)46(52)44(40-50)60-49/h10,12,15,17,19-20,22-23,43-44,46-50,52-53H,3-9,11,13-14,16,18,21,24-42H2,1-2H3,(H,54,55,56)/b12-10-,17-15-,20-19-,23-22- |
| InChIKey |
NBVXTJQBFCGFLN-PEHYPHDCNA-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 |
CCCCCCC\C=C/C\C=C/C\C=C/CCCCCCCCCCC(=O)OC(COCCCCCCCC\C=C/CCCC)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 |
