| SpectraBase Spectrum ID |
I2htO5dXOu2 |
| Name |
PE-Cer 17:2;2O/17:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
656.489324942 u |
| Formula |
C36H69N2O6P |
| InChI |
InChI=1S/C36H69N2O6P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-21-19-16-14-12-10-8-6-4-2/h15,17,19,21,27,29,34-35,39H,3-14,16,18,20,22-26,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b17-15-,21-19+,29-27+ |
| InChIKey |
MQVBSWPBUFEVRE-NLBUZFJYNA-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 |
CCCCCCCC\C=C\CC\C=C\C(O)C(COP(O)(=O)OCCN)NC(=O)CCCCCCC\C=C/CCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
