| SpectraBase Compound ID | j3kYxU18EO |
|---|---|
| InChI | InChI=1S/C60H99NO5/c1-4-7-10-13-16-19-22-25-28-29-30-32-35-38-41-44-47-50-53-60(65)66-56(51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)54-59(64)61-57(55-62)58(63)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h9-10,12-13,16,18-19,21-22,25,27-30,32-33,39,42,48,51,56-58,62-63H,4-8,11,14-15,17,20,23-24,26,31,34-38,40-41,43-47,49-50,52-55H2,1-3H3,(H,61,64)/b12-9+,13-10+,19-16+,21-18+,25-22+,29-28+,32-30+,33-27+,42-39+,51-48+ |
| InChIKey | NOFSOJOYLFRLDE-VSRXAYEYNA-N |
| Mol Weight | 914.5 g/mol |
| Molecular Formula | C60H99NO5 |
| Exact Mass | 913.752325 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 79LtwhPSm4x |
|---|---|
| Name | Cer 20:0;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 | 913.752325287 u |
| Formula | C60H99NO5 |
| InChI | InChI=1S/C60H99NO5/c1-4-7-10-13-16-19-22-25-28-29-30-32-35-38-41-44-47-50-53-60(65)66-56(51-48-45-42-39-36-33-27-24-21-18-15-12-9-6-3)54-59(64)61-57(55-62)58(63)52-49-46-43-40-37-34-31-26-23-20-17-14-11-8-5-2/h9-10,12-13,16,18-19,21-22,25,27-30,32-33,39,42,48,51,56-58,62-63H,4-8,11,14-15,17,20,23-24,26,31,34-38,40-41,43-47,49-50,52-55H2,1-3H3,(H,61,64)/b12-9+,13-10+,19-16+,21-18+,25-22+,29-28+,32-30+,33-27+,42-39+,51-48+ |
| InChIKey | NOFSOJOYLFRLDE-VSRXAYEYNA-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 | CCCCCCCCCCCCCCCCCC(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 |