| SpectraBase Compound ID | 2miF3unWvFi |
|---|---|
| InChI | InChI=1S/C54H109NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-33-35-37-39-41-43-45-47-49-53(57)52(51-56)55-54(58)50-48-46-44-42-40-38-36-34-31-22-20-18-16-14-12-10-8-6-4-2/h52-53,56-57H,3-51H2,1-2H3,(H,55,58) |
| InChIKey | MASNTCRJACZREP-UHFFFAOYNA-N |
| Mol Weight | 820.5 g/mol |
| Molecular Formula | C54H109NO3 |
| Exact Mass | 819.840746 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | K061800HaK0 |
|---|---|
| Name | Cer 32:0;2O/22:0 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 819.840746371 u |
| Formula | C54H109NO3 |
| InChI | InChI=1S/C54H109NO3/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-28-29-30-32-33-35-37-39-41-43-45-47-49-53(57)52(51-56)55-54(58)50-48-46-44-42-40-38-36-34-31-22-20-18-16-14-12-10-8-6-4-2/h52-53,56-57H,3-51H2,1-2H3,(H,55,58) |
| InChIKey | MASNTCRJACZREP-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |