| SpectraBase Spectrum ID |
6bHJE6lgRrO |
| Name |
SMGDG O-22:2_19:1 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
916.630949564 u |
| Formula |
C50H92O12S |
| InChI |
InChI=1S/C50H92O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-58-42-44(43-59-50-48(54)49(62-63(55,56)57)47(53)45(41-51)61-50)60-46(52)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,25,44-45,47-51,53-54H,3-10,12,14-16,18,21-24,26-43H2,1-2H3,(H,55,56,57)/b13-11-,19-17-,25-20- |
| InChIKey |
MRRIVWIHLGPBTC-CKGAEXBINA-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 |
CCCCCCCCC\C=C/CCCCCCCC(=O)OC(COCCCCCCCCCCCC\C=C/C\C=C/CCCCC)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 |
