| SpectraBase Spectrum ID |
B3fT13f3aZ4 |
| Name |
PI-Cer 26:0;2O/26:2;O |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1045.792215036 u |
| Formula |
C58H112NO12P |
| InChI |
InChI=1S/C58H112NO12P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-49(60)47-52(62)59-50(48-70-72(68,69)71-58-56(66)54(64)53(63)55(65)57(58)67)51(61)46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h23,25,29,31,49-51,53-58,60-61,63-67H,3-22,24,26-28,30,32-48H2,1-2H3,(H,59,62)(H,68,69)/b25-23-,31-29- |
| InChIKey |
NGURXBRFBHNKIK-WGPKDLKGNA-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 |
CCCCCCCCCCCCCCCCCCCCCCCC(O)C(COP(O)(=O)OC1C(O)C(O)C(O)C(O)C1O)NC(=O)CC(O)CCCCCCC\C=C/C\C=C/CCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
