| SpectraBase Compound ID | 3kyGBKOUnLJ |
|---|---|
| InChI | InChI=1S/C28H57NO6S/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-27(31)28(32)29-25(24-36(33,34)35)26(30)22-20-18-8-6-4-2/h25-27,30-31H,3-24H2,1-2H3,(H,29,32)(H,33,34,35) |
| InChIKey | AFXHHVFPPZWGGN-UHFFFAOYNA-N |
| Mol Weight | 535.8 g/mol |
| Molecular Formula | C28H57NO6S |
| Exact Mass | 535.39066 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KmTONEsNu4A |
|---|---|
| Name | SL 10:0;O/18:0;O |
| Classification | Sphingolipids [SP] |
| Comments | Sulfonolipid |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 535.390659727 u |
| Formula | C28H57NO6S |
| InChI | InChI=1S/C28H57NO6S/c1-3-5-7-9-10-11-12-13-14-15-16-17-19-21-23-27(31)28(32)29-25(24-36(33,34)35)26(30)22-20-18-8-6-4-2/h25-27,30-31H,3-24H2,1-2H3,(H,29,32)(H,33,34,35) |
| InChIKey | AFXHHVFPPZWGGN-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 | CCCCCCCCCCCCCCCCC(O)C(=O)NC(CS(O)(=O)=O)C(O)CCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |