| SpectraBase Compound ID | 7dWIUlDty6u |
|---|---|
| InChI | InChI=1S/C50H90NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(52)39-44(54)51-42(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)43(53)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,15,17,20,22,28,30,36,38,41-43,45-50,52-53,55-59H,3-10,12,14,16,18-19,21,23-27,29,31-35,37,39-40H2,1-2H3,(H,51,54)(H,60,61)/b13-11-,17-15-,22-20+,30-28+,38-36+ |
| InChIKey | FMNCQBUJNHKFFV-ULDYLFQANA-N |
| Mol Weight | 928.2 g/mol |
| Molecular Formula | C50H90NO12P |
| Exact Mass | 927.620064 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8Y2uWOLK2tE |
|---|---|
| Name | PI-Cer 22:3;2O/22:2;O |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 927.620064328 u |
| Formula | C50H90NO12P |
| InChI | InChI=1S/C50H90NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-41(52)39-44(54)51-42(40-62-64(60,61)63-50-48(58)46(56)45(55)47(57)49(50)59)43(53)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11,13,15,17,20,22,28,30,36,38,41-43,45-50,52-53,55-59H,3-10,12,14,16,18-19,21,23-27,29,31-35,37,39-40H2,1-2H3,(H,51,54)(H,60,61)/b13-11-,17-15-,22-20+,30-28+,38-36+ |
| InChIKey | FMNCQBUJNHKFFV-ULDYLFQANA-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 | CCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCCCCC\C=C/C=C\CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |