| SpectraBase Compound ID | 3y5VGeUK8c2 |
|---|---|
| InChI | InChI=1S/C57H98O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-53(59)67-51(50-66-57-55(61)56(69-70(62,63)64)54(60)52(48-58)68-57)49-65-47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23-24,29,33,35,39,41,51-52,54-58,60-61H,3-5,7,9-11,13,15-17,19,22,25-28,30-32,34,36-38,40,42-50H2,1-2H3,(H,62,63,64)/b8-6-,14-12-,20-18-,23-21-,29-24-,35-33-,41-39- |
| InChIKey | RPRJLZKWSATODD-ZMSDODMQNA-N |
| Mol Weight | 1007.5 g/mol |
| Molecular Formula | C57H98O12S |
| Exact Mass | 1006.6779 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9YZFtMmVL21 |
|---|---|
| Name | SMGDG O-22:6_26:1 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1006.677899758 u |
| Formula | C57H98O12S |
| InChI | InChI=1S/C57H98O12S/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-27-28-30-32-34-36-38-40-42-44-46-53(59)67-51(50-66-57-55(61)56(69-70(62,63)64)54(60)52(48-58)68-57)49-65-47-45-43-41-39-37-35-33-31-29-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23-24,29,33,35,39,41,51-52,54-58,60-61H,3-5,7,9-11,13,15-17,19,22,25-28,30-32,34,36-38,40,42-50H2,1-2H3,(H,62,63,64)/b8-6-,14-12-,20-18-,23-21-,29-24-,35-33-,41-39- |
| InChIKey | RPRJLZKWSATODD-ZMSDODMQNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCC(=O)OC(COCCC\C=C/C\C=C/C\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 |