| SpectraBase Spectrum ID |
77Q6eH5Myyy |
| Name |
PE-Cer 16:2;2O/16:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
628.458024813 u |
| Formula |
C34H65N2O6P |
| InChI |
InChI=1S/C34H65N2O6P/c1-3-5-7-9-11-13-15-16-18-20-22-24-26-28-34(38)36-32(31-42-43(39,40)41-30-29-35)33(37)27-25-23-21-19-17-14-12-10-8-6-4-2/h13,15,17,19,25,27,32-33,37H,3-12,14,16,18,20-24,26,28-31,35H2,1-2H3,(H,36,38)(H,39,40)/b15-13-,19-17+,27-25+ |
| InChIKey |
HTZVYGDMMODTPB-INGUKAGXNA-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 |
CCCCCCC\C=C\CC\C=C\C(O)C(COP(O)(=O)OCCN)NC(=O)CCCCCCC\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
