| SpectraBase Compound ID | KJR7minnS0P |
|---|---|
| InChI | InChI=1S/C61H97NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-61(65)62-59(58-63)60(64)56-54-52-50-48-46-44-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,42-43,47,49,54,56,59-60,63-64H,3-4,6,8-10,12,14-16,18,20,23,26,29,32,35,38,41,44-46,48,50-53,55,57-58H2,1-2H3,(H,62,65)/b7-5-,13-11-,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42-,49-47-,56-54+ |
| InChIKey | LAMHDNQRBIPKTN-HKKXROTMNA-N |
| Mol Weight | 892.5 g/mol |
| Molecular Formula | C61H97NO3 |
| Exact Mass | 891.746846 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | BtfdrtMeUnn |
|---|---|
| Name | Cer 19:1;2O/42:12 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 891.746845984 u |
| Formula | C61H97NO3 |
| InChI | InChI=1S/C61H97NO3/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-61(65)62-59(58-63)60(64)56-54-52-50-48-46-44-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24-25,27-28,30-31,33-34,36-37,39-40,42-43,47,49,54,56,59-60,63-64H,3-4,6,8-10,12,14-16,18,20,23,26,29,32,35,38,41,44-46,48,50-53,55,57-58H2,1-2H3,(H,62,65)/b7-5-,13-11-,19-17-,22-21-,25-24-,28-27-,31-30-,34-33-,37-36-,40-39-,43-42-,49-47-,56-54+ |
| InChIKey | LAMHDNQRBIPKTN-HKKXROTMNA-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 | CCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\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 |