| SpectraBase Compound ID | 5l6ihCqOgna |
|---|---|
| InChI | InChI=1S/C46H91NO10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-39(50)45(55)47-37(41(51)38(49)33-31-6-4-2)36-56-46-44(54)43(53)42(52)40(35-48)57-46/h37-44,46,48-54H,3-36H2,1-2H3,(H,47,55) |
| InChIKey | QYARNPGJWHALQU-UHFFFAOYNA-N |
| Mol Weight | 818.2 g/mol |
| Molecular Formula | C46H91NO10 |
| Exact Mass | 817.664298 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1Do4xwLytM1 |
|---|---|
| Name | HexCer 9:0;3O/31:0;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 817.664298124 u |
| Formula | C46H91NO10 |
| InChI | InChI=1S/C46H91NO10/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-32-34-39(50)45(55)47-37(41(51)38(49)33-31-6-4-2)36-56-46-44(54)43(53)42(52)40(35-48)57-46/h37-44,46,48-54H,3-36H2,1-2H3,(H,47,55) |
| InChIKey | QYARNPGJWHALQU-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)C(O)CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |