| SpectraBase Spectrum ID |
16eNQxLd07B |
| Name |
SMGDG O-16:2_4:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
624.317948276 u |
| Formula |
C29H52O12S |
| InChI |
InChI=1S/C29H52O12S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19-37-21-23(39-25(31)18-4-2)22-38-29-27(33)28(41-42(34,35)36)26(32)24(20-30)40-29/h6-7,9-10,23-24,26-30,32-33H,3-5,8,11-22H2,1-2H3,(H,34,35,36)/b7-6-,10-9- |
| InChIKey |
XPPBVOYIJQDHMP-HZJYTTRNNA-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 |
CCC\C=C/C\C=C/CCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
