| SpectraBase Compound ID | KEEblsH8qiF |
|---|---|
| InChI | InChI=1S/C34H59NO7S/c1-5-6-7-8-9-10-32(38)42-25-17-18-33(3)24(21-25)12-13-26-28-15-14-27(34(28,4)30(36)22-29(26)33)23(2)11-16-31(37)35-19-20-43(39,40)41/h23-30,36H,5-22H2,1-4H3,(H,35,37)(H,39,40,41) |
| InChIKey | REYWYQAURDZMDO-UHFFFAOYNA-N |
| Mol Weight | 625.9 g/mol |
| Molecular Formula | C34H59NO7S |
| Exact Mass | 625.401224 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2wtWPNL5DgA |
|---|---|
| Name | ST 24:1;O4;T/8:0 |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 625.401224411 u |
| Formula | C34H59NO7S |
| InChI | InChI=1S/C34H59NO7S/c1-5-6-7-8-9-10-32(38)42-25-17-18-33(3)24(21-25)12-13-26-28-15-14-27(34(28,4)30(36)22-29(26)33)23(2)11-16-31(37)35-19-20-43(39,40)41/h23-30,36H,5-22H2,1-4H3,(H,35,37)(H,39,40,41) |
| InChIKey | REYWYQAURDZMDO-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 | CCCCCCCC(=O)OC1CCC2(C)C(CCC3C4CCC(C(C)CCC(O)=NCCS(O)(=O)=O)C4(C)C(O)CC23)C1 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |