| SpectraBase Compound ID | FnLR8CiQD8f |
|---|---|
| InChI | InChI=1S/C58H95NO5/c1-4-7-10-13-16-19-22-25-27-28-29-30-33-36-39-42-45-48-51-58(63)64-54(49-46-43-40-37-34-32-26-23-20-17-14-11-8-5-2)52-57(62)59-55(53-60)56(61)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3/h8,10-11,13,16-17,19-20,22,25-30,32,37,40,46,49,54-56,60-61H,4-7,9,12,14-15,18,21,23-24,31,33-36,38-39,41-45,47-48,50-53H2,1-3H3,(H,59,62)/b11-8+,13-10+,19-16+,20-17+,25-22+,28-27+,30-29+,32-26+,40-37+,49-46+ |
| InChIKey | NZCOSGOQURZJMR-PYKYMAMMNA-N |
| Mol Weight | 886.4 g/mol |
| Molecular Formula | C58H95NO5 |
| Exact Mass | 885.721025 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7HhCZFezis6 |
|---|---|
| Name | Cer 18:0;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 | 885.721025158 u |
| Formula | C58H95NO5 |
| InChI | InChI=1S/C58H95NO5/c1-4-7-10-13-16-19-22-25-27-28-29-30-33-36-39-42-45-48-51-58(63)64-54(49-46-43-40-37-34-32-26-23-20-17-14-11-8-5-2)52-57(62)59-55(53-60)56(61)50-47-44-41-38-35-31-24-21-18-15-12-9-6-3/h8,10-11,13,16-17,19-20,22,25-30,32,37,40,46,49,54-56,60-61H,4-7,9,12,14-15,18,21,23-24,31,33-36,38-39,41-45,47-48,50-53H2,1-3H3,(H,59,62)/b11-8+,13-10+,19-16+,20-17+,25-22+,28-27+,30-29+,32-26+,40-37+,49-46+ |
| InChIKey | NZCOSGOQURZJMR-PYKYMAMMNA-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 | CCCCCCCCCCCCCCCC(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 |