| SpectraBase Compound ID | LoPCqUJx1ya |
|---|---|
| InChI | InChI=1S/C54H107NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-54(58)55-52(51-56)53(57)49-47-45-43-10-8-6-4-2/h16-17,52-53,56-57H,3-15,18-51H2,1-2H3,(H,55,58)/b17-16- |
| InChIKey | CNUZVGZMROFHMV-MSUUIHNZNA-N |
| Mol Weight | 818.5 g/mol |
| Molecular Formula | C54H107NO3 |
| Exact Mass | 817.825096 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KOGOTfdlqII |
|---|---|
| Name | Cer 12:0;2O/42:1 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 817.825096306 u |
| Formula | C54H107NO3 |
| InChI | InChI=1S/C54H107NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-44-46-48-50-54(58)55-52(51-56)53(57)49-47-45-43-10-8-6-4-2/h16-17,52-53,56-57H,3-15,18-51H2,1-2H3,(H,55,58)/b17-16- |
| InChIKey | CNUZVGZMROFHMV-MSUUIHNZNA-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+CH3COO]- |
| SMILES | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |