| SpectraBase Spectrum ID |
7fM4uRASNuM |
| Name |
PE-Cer 13:2;2O/18:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
628.421639303 u |
| Formula |
C33H61N2O7P |
| InChI |
InChI=1S/C33H61N2O7P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-30(36)28-33(38)35-31(29-42-43(39,40)41-27-26-34)32(37)25-23-21-19-12-10-8-6-4-2/h10-15,23,25,30-32,36-37H,3-9,16-22,24,26-29,34H2,1-2H3,(H,35,38)(H,39,40)/b12-10+,13-11-,15-14-,25-23+ |
| InChIKey |
WIBLERRBLMMIBM-AIFPIPICNA-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 |
CCCCC\C=C/C=C\CCCCCCC(O)CC(=O)NC(COP(O)(=O)OCCN)C(O)\C=C\CC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
