| SpectraBase Compound ID | 7RFllRfD1nl |
|---|---|
| InChI | InChI=1S/C36H57NO5S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-36(39)37-34(33-43(40,41)42)35(38)31-29-27-8-6-4-2/h5,7,10-11,13-14,16-17,19-20,22-23,25-26,29,31,34-35,38H,3-4,6,8-9,12,15,18,21,24,27-28,30,32-33H2,1-2H3,(H,37,39)(H,40,41,42)/b7-5-,11-10-,14-13-,17-16-,20-19-,23-22-,26-25-,31-29+ |
| InChIKey | OFFQJZBXMAKEHK-ASTZZTKJNA-N |
| Mol Weight | 615.9 g/mol |
| Molecular Formula | C36H57NO5S |
| Exact Mass | 615.395745 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 9kvWYFTNQZe |
|---|---|
| Name | SL 10:1;O/26:7 |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 615.395745108 u |
| Formula | C36H57NO5S |
| InChI | InChI=1S/C36H57NO5S/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-36(39)37-34(33-43(40,41)42)35(38)31-29-27-8-6-4-2/h5,7,10-11,13-14,16-17,19-20,22-23,25-26,29,31,34-35,38H,3-4,6,8-9,12,15,18,21,24,27-28,30,32-33H2,1-2H3,(H,37,39)(H,40,41,42)/b7-5-,11-10-,14-13-,17-16-,20-19-,23-22-,26-25-,31-29+ |
| InChIKey | OFFQJZBXMAKEHK-ASTZZTKJNA-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 | CCCCC\C=C\C(O)C(CS(O)(=O)=O)NC(=O)CCC\C=C/C\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 |