| SpectraBase Compound ID | K798X8NeZFA |
|---|---|
| InChI | InChI=1S/C33H64O12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-41-25-27(43-29(35)22-20-6-4-2)26-42-33-31(37)32(45-46(38,39)40)30(36)28(24-34)44-33/h27-28,30-34,36-37H,3-26H2,1-2H3,(H,38,39,40) |
| InChIKey | BCNAWHXUWPPTFQ-UHFFFAOYNA-N |
| Mol Weight | 684.9 g/mol |
| Molecular Formula | C33H64O12S |
| Exact Mass | 684.411849 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HfIZD5vbddQ |
|---|---|
| Name | SMGDG O-18:0_6:0 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 684.411848663 u |
| Formula | C33H64O12S |
| InChI | InChI=1S/C33H64O12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-41-25-27(43-29(35)22-20-6-4-2)26-42-33-31(37)32(45-46(38,39)40)30(36)28(24-34)44-33/h27-28,30-34,36-37H,3-26H2,1-2H3,(H,38,39,40) |
| InChIKey | BCNAWHXUWPPTFQ-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |