| SpectraBase Compound ID | 9QkXIRYgyJi |
|---|---|
| InChI | InChI=1S/C46H91NO8/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-42(50)47-39(40(49)35-33-8-6-4-2)38-54-46-45(53)44(52)43(51)41(37-48)55-46/h39-41,43-46,48-49,51-53H,3-38H2,1-2H3,(H,47,50) |
| InChIKey | QRIDOZDDJREHFT-UHFFFAOYNA-N |
| Mol Weight | 786.2 g/mol |
| Molecular Formula | C46H91NO8 |
| Exact Mass | 785.674469 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 96TJvKP3iZh |
|---|---|
| Name | HexCer 9:0;2O/31:0 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 785.674468886 u |
| Formula | C46H91NO8 |
| InChI | InChI=1S/C46H91NO8/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-42(50)47-39(40(49)35-33-8-6-4-2)38-54-46-45(53)44(52)43(51)41(37-48)55-46/h39-41,43-46,48-49,51-53H,3-38H2,1-2H3,(H,47,50) |
| InChIKey | QRIDOZDDJREHFT-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |