| SpectraBase Compound ID | 1JMdrx6hTPz |
|---|---|
| InChI | InChI=1S/C61H103NO5/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-61(66)67-57(52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)55-60(65)62-58(56-63)59(64)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21-22,25,27-28,30-31,33-34,40,43,49,52,57-59,63-64H,4-8,10-11,13-15,17,20,23-24,26,29,32,35-39,41-42,44-48,50-51,53-56H2,1-3H3,(H,62,65)/b12-9+,19-16+,21-18+,25-22+,30-28+,33-31+,34-27+,43-40+,52-49+ |
| InChIKey | GZVCRGNRWTWEME-GONMRLOSNA-N |
| Mol Weight | 930.5 g/mol |
| Molecular Formula | C61H103NO5 |
| Exact Mass | 929.783625 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 37auGPqRxsS |
|---|---|
| Name | Cer 21:0;2O/19:5;(3OH)(FA 21:4) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 929.783625416 u |
| Formula | C61H103NO5 |
| InChI | InChI=1S/C61H103NO5/c1-4-7-10-13-16-19-22-25-28-30-31-33-36-39-42-45-48-51-54-61(66)67-57(52-49-46-43-40-37-34-27-24-21-18-15-12-9-6-3)55-60(65)62-58(56-63)59(64)53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h9,12,16,18-19,21-22,25,27-28,30-31,33-34,40,43,49,52,57-59,63-64H,4-8,10-11,13-15,17,20,23-24,26,29,32,35-39,41-42,44-48,50-51,53-56H2,1-3H3,(H,62,65)/b12-9+,19-16+,21-18+,25-22+,30-28+,33-31+,34-27+,43-40+,52-49+ |
| InChIKey | GZVCRGNRWTWEME-GONMRLOSNA-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 | CCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(OC(=O)CCCCCCC\C=C\C=C\C=C\C=C\CCCCC)\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 |