| SpectraBase Compound ID | 3EB55tqAvpw |
|---|---|
| InChI | InChI=1S/C44H77N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)46-42(41-52-53(49,50)51-40-39-45)43(47)37-35-33-31-29-27-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,25-26,30,32,42-43,47H,3-4,6,8-10,12,14-15,18,21,24,27-29,31,33-41,45H2,1-2H3,(H,46,48)(H,49,50)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,32-30- |
| InChIKey | OVFNVRHNRRKUIK-BZDLNDRENA-N |
| Mol Weight | 761.1 g/mol |
| Molecular Formula | C44H77N2O6P |
| Exact Mass | 760.551925 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1Y5mfejwb72 |
|---|---|
| Name | PE-Cer 16:0;2O/26:7 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide phosphoethanolamine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 760.551925199 u |
| Formula | C44H77N2O6P |
| InChI | InChI=1S/C44H77N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(48)46-42(41-52-53(49,50)51-40-39-45)43(47)37-35-33-31-29-27-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,22-23,25-26,30,32,42-43,47H,3-4,6,8-10,12,14-15,18,21,24,27-29,31,33-41,45H2,1-2H3,(H,46,48)(H,49,50)/b7-5-,13-11-,17-16-,20-19-,23-22-,26-25-,32-30- |
| InChIKey | OVFNVRHNRRKUIK-BZDLNDRENA-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 | CCCCCCCCCCCCCC(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 |