| SpectraBase Compound ID | HbrVLCe084 |
|---|---|
| InChI | InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(54)49(58)51-42(41-59-50-48(57)47(56)46(55)45(40-52)60-50)43(53)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-48,50,52-57H,3-41H2,1-2H3,(H,51,58) |
| InChIKey | GNQNMQBTZJEILG-UHFFFAOYNA-N |
| Mol Weight | 858.3 g/mol |
| Molecular Formula | C50H99NO9 |
| Exact Mass | 857.731984 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JGqzYIOl4Rq |
|---|---|
| Name | HexCer 22:0;2O/22:0;O |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 857.731983763 u |
| Formula | C50H99NO9 |
| InChI | InChI=1S/C50H99NO9/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44(54)49(58)51-42(41-59-50-48(57)47(56)46(55)45(40-52)60-50)43(53)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h42-48,50,52-57H,3-41H2,1-2H3,(H,51,58) |
| InChIKey | GNQNMQBTZJEILG-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 | CCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |