| SpectraBase Spectrum ID |
KIgmKScsRAR |
| Name |
SMGDG O-16:4_5:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
634.302298212 u |
| Formula |
C30H50O12S |
| InChI |
InChI=1S/C30H50O12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-38-22-24(40-26(32)19-6-4-2)23-39-30-28(34)29(42-43(35,36)37)27(33)25(21-31)41-30/h5,7,9-10,12-13,15-16,24-25,27-31,33-34H,3-4,6,8,11,14,17-23H2,1-2H3,(H,35,36,37)/b7-5-,10-9-,13-12-,16-15- |
| InChIKey |
ISBFSRRTMLGTLB-KUXGPOOQNA-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 |
CCCCC(=O)OC(COCCC\C=C/C\C=C/C\C=C/C\C=C/CC)COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
