| SpectraBase Spectrum ID |
LSgpdPAXiQ1 |
| Name |
PE-Cer 17:3;2O/12:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
602.405989239 u |
| Formula |
C31H59N2O7P |
| InChI |
InChI=1S/C31H59N2O7P/c1-3-5-7-9-11-12-13-14-15-17-19-21-23-30(35)29(27-40-41(37,38)39-25-24-32)33-31(36)26-28(34)22-20-18-16-10-8-6-4-2/h9,11,14-15,21,23,28-30,34-35H,3-8,10,12-13,16-20,22,24-27,32H2,1-2H3,(H,33,36)(H,37,38)/b11-9+,15-14+,23-21+ |
| InChIKey |
IVDVVZOONUOLLQ-WBBJGNNJNA-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 |
CCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OCCN)C(O)\C=C\CC\C=C\CC\C=C\CCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
