| SpectraBase Spectrum ID |
KhQbt3ApR7m |
| Name |
PE-Cer 19:0;2O/21:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
746.630175521 u |
| Formula |
C42H87N2O6P |
| InChI |
InChI=1S/C42H87N2O6P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-42(46)44-40(39-50-51(47,48)49-38-37-43)41(45)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h40-41,45H,3-39,43H2,1-2H3,(H,44,46)(H,47,48) |
| InChIKey |
SQPWAYSGURMOBB-UHFFFAOYNA-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 |
CCCCCCCCCCCCCCCCCCCCC(=O)NC(COP(O)(=O)OCCN)C(O)CCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
