| SpectraBase Compound ID | 9oWBv3YYaHa |
|---|---|
| InChI | InChI=1S/C50H80O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(52)61-43(41-60-50-49(55)48(54)47(53)44(62-50)42-63(56,57)58)40-59-45(51)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27,29,33,35,43-44,47-50,53-55H,3-4,6,8-10,12,15,18,21,25-26,28,30-32,34,36-42H2,1-2H3,(H,56,57,58)/b7-5-,13-11-,16-14-,19-17-,23-22-,24-20-,29-27-,35-33- |
| InChIKey | SQGUYAYIYLHSQK-CMHXADBNNA-N |
| Mol Weight | 905.2 g/mol |
| Molecular Formula | C50H80O12S |
| Exact Mass | 904.537049 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | EdyvWayU6za |
|---|---|
| Name | SQDG 19:2_22:6 |
| Classification | Glycerolipids [GL] |
| Comments | Sulfoquinovosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 904.537049178 u |
| Formula | C50H80O12S |
| InChI | InChI=1S/C50H80O12S/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-46(52)61-43(41-60-50-49(55)48(54)47(53)44(62-50)42-63(56,57)58)40-59-45(51)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-17,19-20,22-24,27,29,33,35,43-44,47-50,53-55H,3-4,6,8-10,12,15,18,21,25-26,28,30-32,34,36-42H2,1-2H3,(H,56,57,58)/b7-5-,13-11-,16-14-,19-17-,23-22-,24-20-,29-27-,35-33- |
| InChIKey | SQGUYAYIYLHSQK-CMHXADBNNA-N |
| Ion Polarity | P |
| 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+NH4]+ |
| SMILES | CCCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(COC1OC(CS(O)(=O)=O)C(O)C(O)C1O)OC(=O)CC\C=C/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 |