| SpectraBase Compound ID | Ko08GsAq8eM |
|---|---|
| InChI | InChI=1S/C50H84O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-58-42-44(43-59-50-48(54)49(62-63(55,56)57)47(53)45(41-51)61-50)60-46(52)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25-26,28,32,34,44-45,47-51,53-54H,3-4,6,8-10,12,14-16,18,21,24,27,29-31,33,35-43H2,1-2H3,(H,55,56,57)/b7-5-,13-11-,19-17-,23-22-,25-20-,28-26-,34-32- |
| InChIKey | YFCYORJLYKNAGB-PJGKKCKYNA-N |
| Mol Weight | 909.3 g/mol |
| Molecular Formula | C50H84O12S |
| Exact Mass | 908.568349 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6YcISwOBlzN |
|---|---|
| Name | SMGDG O-22:6_19:1 |
| Classification | Glycerolipids [GL] |
| Comments | Semino lipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 908.568349307 u |
| Formula | C50H84O12S |
| InChI | InChI=1S/C50H84O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-40-58-42-44(43-59-50-48(54)49(62-63(55,56)57)47(53)45(41-51)61-50)60-46(52)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25-26,28,32,34,44-45,47-51,53-54H,3-4,6,8-10,12,14-16,18,21,24,27,29-31,33,35-43H2,1-2H3,(H,55,56,57)/b7-5-,13-11-,19-17-,23-22-,25-20-,28-26-,34-32- |
| InChIKey | YFCYORJLYKNAGB-PJGKKCKYNA-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 | CCCCCCCCC\C=C/CCCCCCCC(=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 |