| SpectraBase Compound ID | 5r0PM7FyklM |
|---|---|
| InChI | InChI=1S/C40H65N2O6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-10-8-6-4-2/h5,7-8,10-12,14-15,17-18,20-21,23-24,26,28,31,33,38-39,43H,3-4,6,9,13,16,19,22,25,27,29-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b7-5-,10-8+,12-11-,15-14-,18-17-,21-20-,24-23-,28-26-,33-31+ |
| InChIKey | UDYASUQRTNEAPR-STEOXSGENA-N |
| Mol Weight | 700.9 g/mol |
| Molecular Formula | C40H65N2O6P |
| Exact Mass | 700.458025 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 73PLhaO7qqy |
|---|---|
| Name | PE-Cer 12:2;2O/26:7 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide phosphoethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 700.458024813 u |
| Formula | C40H65N2O6P |
| InChI | InChI=1S/C40H65N2O6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-10-8-6-4-2/h5,7-8,10-12,14-15,17-18,20-21,23-24,26,28,31,33,38-39,43H,3-4,6,9,13,16,19,22,25,27,29-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b7-5-,10-8+,12-11-,15-14-,18-17-,21-20-,24-23-,28-26-,33-31+ |
| InChIKey | UDYASUQRTNEAPR-STEOXSGENA-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 | CCC\C=C\CC\C=C\C(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 |