| SpectraBase Compound ID | 6MaaANeFIH6 |
|---|---|
| InChI | InChI=1S/C45H81N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-45(49)47-43(42-53-54(50,51)52-41-40-46)44(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44,48H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,46H2,1-2H3,(H,47,49)(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- |
| InChIKey | ZTILHDXOPGJJSP-MXQGKLILNA-N |
| Mol Weight | 777.1 g/mol |
| Molecular Formula | C45H81N2O6P |
| Exact Mass | 776.583225 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1TPm2B5s5OL |
|---|---|
| Name | PE-Cer 21:0;2O/22:6 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide phosphoethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 776.583225328 u |
| Formula | C45H81N2O6P |
| InChI | InChI=1S/C45H81N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-45(49)47-43(42-53-54(50,51)52-41-40-46)44(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,27,29,33,35,43-44,48H,3-4,6,8-10,12,14-16,18,20-21,24-26,28,30-32,34,36-42,46H2,1-2H3,(H,47,49)(H,50,51)/b7-5-,13-11-,19-17-,23-22-,29-27-,35-33- |
| InChIKey | ZTILHDXOPGJJSP-MXQGKLILNA-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 | CCCCCCCCCCCCCCCCCCC(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 |