SpectraBase Compound ID | GW6dNJNOPko |
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InChI | InChI=1S/C34H67NO12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-28(38)33(41)35-26(27(37)22-20-6-4-2)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 | OLFKNQLVEASQMP-UHFFFAOYNA-N |
Mol Weight | 714.0 g/mol |
Molecular Formula | C34H67NO12S |
Exact Mass | 713.438398 g/mol |
SpectraBase Spectrum ID | 6n5W0qdTRT |
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Name | SHexCer 28:0;3O |
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/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-21-23-28(38)33(41)35-26(27(37)22-20-6-4-2)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 | OLFKNQLVEASQMP-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(OS(O)(=O)=O)C1O)C(O)CCCCC |
Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |