| SpectraBase Compound ID | G5s8HWJLrNT |
|---|---|
| InChI | InChI=1S/C33H65NO12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-27(37)32(40)34-25(26(36)21-19-6-4-2)24-44-33-30(39)31(46-47(41,42)43)29(38)28(23-35)45-33/h25-31,33,35-39H,3-24H2,1-2H3,(H,34,40)(H,41,42,43) |
| InChIKey | POVXNSCHHKZQFA-UHFFFAOYNA-N |
| Mol Weight | 699.9 g/mol |
| Molecular Formula | C33H65NO12S |
| Exact Mass | 699.422748 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 2u7Usilxu7C |
|---|---|
| Name | SHexCer 27:0;3O |
| Classification | Sphingolipids [SP] |
| Comments | Sulfatide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 699.422747699 u |
| Formula | C33H65NO12S |
| InChI | InChI=1S/C33H65NO12S/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-20-22-27(37)32(40)34-25(26(36)21-19-6-4-2)24-44-33-30(39)31(46-47(41,42)43)29(38)28(23-35)45-33/h25-31,33,35-39H,3-24H2,1-2H3,(H,34,40)(H,41,42,43) |
| InChIKey | POVXNSCHHKZQFA-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 | CCCCCCCCCCCCCCCCCC(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 |