| SpectraBase Compound ID | Ja1z1tB7E69 |
|---|---|
| InChI | InChI=1S/C34H67NO12S/c1-3-5-7-9-11-13-15-16-18-20-22-27(37)26(35-33(41)28(38)23-21-19-17-14-12-10-8-6-4-2)25-45-34-31(40)32(47-48(42,43)44)30(39)29(24-36)46-34/h26-32,34,36-40H,3-25H2,1-2H3,(H,35,41)(H,42,43,44) |
| InChIKey | BAGKVOAWXMFBLV-UHFFFAOYNA-N |
| Mol Weight | 714.0 g/mol |
| Molecular Formula | C34H67NO12S |
| Exact Mass | 713.438398 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AWKuAlcqdnL |
|---|---|
| Name | SHexCer 15:0;2O/13:0;O |
| Classification | Sphingolipids [SP] |
| Comments | Sulfatide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 713.438397763 u |
| Formula | C34H67NO12S |
| InChI | InChI=1S/C34H67NO12S/c1-3-5-7-9-11-13-15-16-18-20-22-27(37)26(35-33(41)28(38)23-21-19-17-14-12-10-8-6-4-2)25-45-34-31(40)32(47-48(42,43)44)30(39)29(24-36)46-34/h26-32,34,36-40H,3-25H2,1-2H3,(H,35,41)(H,42,43,44) |
| InChIKey | BAGKVOAWXMFBLV-UHFFFAOYNA-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+H]+ |
| SMILES | CCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)NC(=O)C(O)CCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |