| SpectraBase Spectrum ID |
763d2ohPxpI |
| Name |
SMGDG O-21:1_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
910.583999371 u |
| Formula |
C50H86O12S |
| InChI |
InChI=1S/C50H86O12S/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-58-42-44(43-59-50-48(54)49(62-63(55,56)57)47(53)45(41-51)61-50)60-46(52)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,25,27,31,33,44-45,47-51,53-54H,3-5,7,9-11,13,15-17,22-24,26,28-30,32,34-43H2,1-2H3,(H,55,56,57)/b8-6-,14-12-,20-18-,21-19-,27-25-,33-31- |
| InChIKey |
QDIRALUVAIICNA-AHDGAPQINA-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/CCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
