| SpectraBase Compound ID | 9QXeu4v1YTL |
|---|---|
| InChI | InChI=1S/C62H103NO5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-62(67)68-58(53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)56-61(66)63-59(57-64)60(65)54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h9-10,12-13,16,18-19,21-22,25,27-28,30,32,34-35,41,44,50,53,58-60,64-65H,4-8,11,14-15,17,20,23-24,26,29,31,33,36-40,42-43,45-49,51-52,54-57H2,1-3H3,(H,63,66)/b12-9+,13-10+,19-16+,21-18+,25-22+,30-28+,34-32+,35-27+,44-41+,53-50+ |
| InChIKey | MNOQNNUJWFRQGU-UBGUJEPFNA-N |
| Mol Weight | 942.5 g/mol |
| Molecular Formula | C62H103NO5 |
| Exact Mass | 941.783625 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3yR0LDBeL42 |
|---|---|
| Name | Cer 22:0;2O/19:5;(3OH)(FA 21:5) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 941.783625416 u |
| Formula | C62H103NO5 |
| InChI | InChI=1S/C62H103NO5/c1-4-7-10-13-16-19-22-25-28-30-32-34-37-40-43-46-49-52-55-62(67)68-58(53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3)56-61(66)63-59(57-64)60(65)54-51-48-45-42-39-36-33-31-29-26-23-20-17-14-11-8-5-2/h9-10,12-13,16,18-19,21-22,25,27-28,30,32,34-35,41,44,50,53,58-60,64-65H,4-8,11,14-15,17,20,23-24,26,29,31,33,36-40,42-43,45-49,51-52,54-57H2,1-3H3,(H,63,66)/b12-9+,13-10+,19-16+,21-18+,25-22+,30-28+,34-32+,35-27+,44-41+,53-50+ |
| InChIKey | MNOQNNUJWFRQGU-UBGUJEPFNA-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 | CCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(OC(=O)CCCCCCC\C=C\C=C\C=C\C=C\C=C\CCC)\C=C\C\C=C\C\C=C\C\C=C\C\C=C\CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |