| SpectraBase Compound ID | DzqKyTD1P5J |
|---|---|
| InChI | InChI=1S/C55H94O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-63-47-49(48-64-55-53(59)54(67-68(60,61)62)52(58)50(46-56)66-55)65-51(57)44-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,30,34,36,40,42,49-50,52-56,58-59H,3-5,7,9-11,13,16,19,22-29,31-33,35,37-39,41,43-48H2,1-2H3,(H,60,61,62)/b8-6-,14-12-,17-15-,21-20-,30-18-,36-34-,42-40- |
| InChIKey | PXEPJWPGKDZXIF-DAHFHXCUNA-N |
| Mol Weight | 979.4 g/mol |
| Molecular Formula | C55H94O12S |
| Exact Mass | 978.6466 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KHxcMF40u74 |
|---|---|
| Name | SMGDG O-28:2_18:5 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 978.646599629 u |
| Formula | C55H94O12S |
| InChI | InChI=1S/C55H94O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-45-63-47-49(48-64-55-53(59)54(67-68(60,61)62)52(58)50(46-56)66-55)65-51(57)44-42-40-38-36-34-32-30-18-16-14-12-10-8-6-4-2/h6,8,12,14-15,17-18,20-21,30,34,36,40,42,49-50,52-56,58-59H,3-5,7,9-11,13,16,19,22-29,31-33,35,37-39,41,43-48H2,1-2H3,(H,60,61,62)/b8-6-,14-12-,17-15-,21-20-,30-18-,36-34-,42-40- |
| InChIKey | PXEPJWPGKDZXIF-DAHFHXCUNA-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 | CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCOCC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)OC(=O)C\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 |