| SpectraBase Compound ID | CU3lOaWAYmv |
|---|---|
| InChI | InChI=1S/C36H73NO5S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-27-29-31-35(38)34(33-43(40,41)42)37-36(39)32-30-28-25-10-8-6-4-2/h34-35,38H,3-33H2,1-2H3,(H,37,39)(H,40,41,42) |
| InChIKey | WYYKMKSITOHPHG-UHFFFAOYNA-N |
| Mol Weight | 632.0 g/mol |
| Molecular Formula | C36H73NO5S |
| Exact Mass | 631.520946 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ARAN7QXQUTT |
|---|---|
| Name | SL 26:0;O/10:0 |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 631.520945624 u |
| Formula | C36H73NO5S |
| InChI | InChI=1S/C36H73NO5S/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-26-27-29-31-35(38)34(33-43(40,41)42)37-36(39)32-30-28-25-10-8-6-4-2/h34-35,38H,3-33H2,1-2H3,(H,37,39)(H,40,41,42) |
| InChIKey | WYYKMKSITOHPHG-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 | CCCCCCCCCCCCCCCCCCCCCCCC(O)C(CS(O)(=O)=O)NC(=O)CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |