| SpectraBase Spectrum ID |
J0IRajwo4cV |
| Name |
SMGDG O-8:0_20:5 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
730.396198598 u |
| Formula |
C37H62O12S |
| InChI |
InChI=1S/C37H62O12S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-33(39)47-31(29-45-27-25-23-10-8-6-4-2)30-46-37-35(41)36(49-50(42,43)44)34(40)32(28-38)48-37/h5,7,11-12,14-15,17-18,20-21,31-32,34-38,40-41H,3-4,6,8-10,13,16,19,22-30H2,1-2H3,(H,42,43,44)/b7-5-,12-11-,15-14-,18-17-,21-20- |
| InChIKey |
LWYBVIPASXWVSX-TYBQXOFFNA-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)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 |
