| SpectraBase Spectrum ID |
Kwkgodbg0k3 |
| Name |
PE-Cer 17:3;2O/16:4 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
634.411074620 u |
| Formula |
C35H59N2O6P |
| InChI |
InChI=1S/C35H59N2O6P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(39)37-33(32-43-44(40,41)42-31-30-36)34(38)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,10-13,17-20,23,25-26,28,33-34,38H,3-4,6,8-9,14-16,21-22,24,27,29-32,36H2,1-2H3,(H,37,39)(H,40,41)/b7-5-,12-10+,13-11-,19-17-,20-18+,25-23-,28-26+ |
| InChIKey |
CRGWJUGXUFHJJH-YROOHTAPNA-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 |
CCCC\C=C\CC\C=C\CC\C=C\C(O)C(COP(O)(=O)OCCN)NC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
