| SpectraBase Compound ID | 6kRH5yntPrx |
|---|---|
| InChI | InChI=1S/C63H125NO9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-57(67)62(71)64-55(54-72-63-61(70)60(69)59(68)58(53-65)73-63)56(66)51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h55-61,63,65-70H,3-54H2,1-2H3,(H,64,71) |
| InChIKey | FXHVXWRJGXUPHX-UHFFFAOYNA-N |
| Mol Weight | 1040.7 g/mol |
| Molecular Formula | C63H125NO9 |
| Exact Mass | 1039.935435 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6nVEXUxKcrV |
|---|---|
| Name | HexCer 19:0;2O/38:0;O |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1039.935434600 u |
| Formula | C63H125NO9 |
| InChI | InChI=1S/C63H125NO9/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-40-42-44-46-48-50-52-57(67)62(71)64-55(54-72-63-61(70)60(69)59(68)58(53-65)73-63)56(66)51-49-47-45-43-41-39-18-16-14-12-10-8-6-4-2/h55-61,63,65-70H,3-54H2,1-2H3,(H,64,71) |
| InChIKey | FXHVXWRJGXUPHX-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)CCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |