| SpectraBase Compound ID | 6R8jWv6NYUk |
|---|---|
| InChI | InChI=1S/C28H55NO8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-22(31)21(29-24(32)17-4-2)20-36-28-27(35)26(34)25(33)23(19-30)37-28/h21-23,25-28,30-31,33-35H,3-20H2,1-2H3,(H,29,32) |
| InChIKey | ZRHWMEBTFUUORY-UHFFFAOYNA-N |
| Mol Weight | 533.7 g/mol |
| Molecular Formula | C28H55NO8 |
| Exact Mass | 533.392768 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8FvuQtBCLXw |
|---|---|
| Name | HexCer 18:0;2O/4:0 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 533.392767727 u |
| Formula | C28H55NO8 |
| InChI | InChI=1S/C28H55NO8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-18-22(31)21(29-24(32)17-4-2)20-36-28-27(35)26(34)25(33)23(19-30)37-28/h21-23,25-28,30-31,33-35H,3-20H2,1-2H3,(H,29,32) |
| InChIKey | ZRHWMEBTFUUORY-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+HCOO]- |
| SMILES | CCCCCCCCCCCCCCCC(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |