| SpectraBase Compound ID | HQpeODP3y5B |
|---|---|
| InChI | InChI=1S/C57H113NO9/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-51(61)56(65)58-49(48-66-57-55(64)54(63)53(62)52(47-59)67-57)50(60)45-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h49-55,57,59-64H,3-48H2,1-2H3,(H,58,65) |
| InChIKey | ZIOSWGMKCCEZMP-UHFFFAOYNA-N |
| Mol Weight | 956.5 g/mol |
| Molecular Formula | C57H113NO9 |
| Exact Mass | 955.841534 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | B0FJaAAEi87 |
|---|---|
| Name | HexCer 22:0;2O/29:0;O |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 955.841534214 u |
| Formula | C57H113NO9 |
| InChI | InChI=1S/C57H113NO9/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-30-32-34-36-38-40-42-44-46-51(61)56(65)58-49(48-66-57-55(64)54(63)53(62)52(47-59)67-57)50(60)45-43-41-39-37-35-33-31-29-20-18-16-14-12-10-8-6-4-2/h49-55,57,59-64H,3-48H2,1-2H3,(H,58,65) |
| InChIKey | ZIOSWGMKCCEZMP-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCC(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 |