| SpectraBase Spectrum ID |
GtLuYsXDyD0 |
| Name |
SMGDG O-18:5_2:0 |
| Classification |
Glycerolipids [GL] |
| Comments |
Semino lipid |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
618.270998083 u |
| Formula |
C29H46O12S |
| InChI |
InChI=1S/C29H46O12S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-37-21-24(39-23(2)31)22-38-29-27(33)28(41-42(34,35)36)26(32)25(20-30)40-29/h4-5,7-8,10-11,13-14,16-17,24-30,32-33H,3,6,9,12,15,18-22H2,1-2H3,(H,34,35,36)/b5-4-,8-7-,11-10-,14-13-,17-16- |
| InChIKey |
QYNGLSVAFJTVRY-JEBPEJKENA-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/CCOCC(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 |
