| SpectraBase Compound ID | Auf2Rt2BULK |
|---|---|
| InChI | InChI=1S/C51H91N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-51(55)53-49(48-59-60(56,57)58-47-46-52)50(54)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,31,33,37,39,49-50,54H,3-4,6,8-10,12,14-16,18,20-22,25,28-30,32,34-36,38,40-48,52H2,1-2H3,(H,53,55)(H,56,57)/b7-5-,13-11-,19-17-,24-23-,27-26-,33-31-,39-37- |
| InChIKey | DCJZVCMRLKDDLX-RTKCCWPRNA-N |
| Mol Weight | 859.3 g/mol |
| Molecular Formula | C51H91N2O6P |
| Exact Mass | 858.661476 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4DSW3PxkDBK |
|---|---|
| Name | PE-Cer 23:0;2O/26:7 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide phosphoethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 858.661475650 u |
| Formula | C51H91N2O6P |
| InChI | InChI=1S/C51H91N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-26-27-29-31-33-35-37-39-41-43-45-51(55)53-49(48-59-60(56,57)58-47-46-52)50(54)44-42-40-38-36-34-32-30-28-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,26-27,31,33,37,39,49-50,54H,3-4,6,8-10,12,14-16,18,20-22,25,28-30,32,34-36,38,40-48,52H2,1-2H3,(H,53,55)(H,56,57)/b7-5-,13-11-,19-17-,24-23-,27-26-,33-31-,39-37- |
| InChIKey | DCJZVCMRLKDDLX-RTKCCWPRNA-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 | CCCCCCCCCCCCCCCCCCCCC(O)C(COP(O)(=O)OCCN)NC(=O)CCC\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 |