| SpectraBase Spectrum ID |
AmJF1aS1Hw6 |
| Name |
SMGDG O-8:0_16:4 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
676.349248405 u |
| Formula |
C33H56O12S |
| InChI |
InChI=1S/C33H56O12S/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-22-29(35)43-27(25-41-23-21-19-10-8-6-4-2)26-42-33-31(37)32(45-46(38,39)40)30(36)28(24-34)44-33/h5,7,11-12,14-15,17-18,27-28,30-34,36-37H,3-4,6,8-10,13,16,19-26H2,1-2H3,(H,38,39,40)/b7-5-,12-11-,15-14-,18-17- |
| InChIKey |
IJLWHEWFOWHEJJ-XWVIRPHINA-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 |
CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CC\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 |
