| SpectraBase Compound ID | BGOBdWH93Dx |
|---|---|
| InChI | InChI=1S/C49H89N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-48(52)47(46-57-58(54,55)56-45-44-50)51-49(53)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,27,31,33,37,39,47-48,52H,3-5,7,9-11,13,15-17,19,21-23,25-26,28-30,32,34-36,38,40-46,50H2,1-2H3,(H,51,53)(H,54,55)/b8-6-,14-12-,20-18-,27-24-,33-31-,39-37- |
| InChIKey | FNLLQTXVHFYMHI-QMJRETMCNA-N |
| Mol Weight | 833.2 g/mol |
| Molecular Formula | C49H89N2O6P |
| Exact Mass | 832.645826 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 885iiTPeaHJ |
|---|---|
| Name | PE-Cer 25:0;2O/22:6 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide phosphoethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 832.645825586 u |
| Formula | C49H89N2O6P |
| InChI | InChI=1S/C49H89N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-26-28-30-32-34-36-38-40-42-48(52)47(46-57-58(54,55)56-45-44-50)51-49(53)43-41-39-37-35-33-31-29-27-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20,24,27,31,33,37,39,47-48,52H,3-5,7,9-11,13,15-17,19,21-23,25-26,28-30,32,34-36,38,40-46,50H2,1-2H3,(H,51,53)(H,54,55)/b8-6-,14-12-,20-18-,27-24-,33-31-,39-37- |
| InChIKey | FNLLQTXVHFYMHI-QMJRETMCNA-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-H]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(O)(=O)OCCN)NC(=O)CC\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 |