| SpectraBase Compound ID | EX8DQ0HxJIG |
|---|---|
| InChI | InChI=1S/C54H90O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-62-46-48(47-63-54-52(58)53(66-67(59,60)61)51(57)49(45-55)65-54)64-50(56)43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,27-28,30,32,48-49,51-55,57-58H,3-4,6,8-10,12,14-15,20,23,26,29,31,33-47H2,1-2H3,(H,59,60,61)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-,28-27-,32-30- |
| InChIKey | NYUQJJOIOLSRFG-MULVDNJVNA-N |
| Mol Weight | 963.4 g/mol |
| Molecular Formula | C54H90O12S |
| Exact Mass | 962.6153 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6ZHZP9LDX6q |
|---|---|
| Name | SMGDG O-28:7_17:1 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 962.615299500 u |
| Formula | C54H90O12S |
| InChI | InChI=1S/C54H90O12S/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-44-62-46-48(47-63-54-52(58)53(66-67(59,60)61)51(57)49(45-55)65-54)64-50(56)43-41-39-37-35-33-31-18-16-14-12-10-8-6-4-2/h5,7,11,13,16-19,21-22,24-25,27-28,30,32,48-49,51-55,57-58H,3-4,6,8-10,12,14-15,20,23,26,29,31,33-47H2,1-2H3,(H,59,60,61)/b7-5-,13-11-,18-16-,19-17-,22-21-,25-24-,28-27-,32-30- |
| InChIKey | NYUQJJOIOLSRFG-MULVDNJVNA-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/CCCCCCCC(=O)OC(COCCCCCC\C=C/C\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 |