| SpectraBase Spectrum ID |
8Ghvj7CG7W8 |
| Name |
SMGDG O-28:7_2:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
754.396198598 u |
| Formula |
C39H62O12S |
| InChI |
InChI=1S/C39H62O12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-47-31-34(49-33(2)41)32-48-39-37(43)38(51-52(44,45)46)36(42)35(30-40)50-39/h4-5,7-8,10-11,13-14,16-17,19-20,22-23,34-40,42-43H,3,6,9,12,15,18,21,24-32H2,1-2H3,(H,44,45,46)/b5-4-,8-7-,11-10-,14-13-,17-16-,20-19-,23-22- |
| InChIKey |
XSGCARSTMJJJMT-IIBCDDELNA-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 |
CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(C)=O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
