| SpectraBase Spectrum ID |
4h9NeEN08OP |
| Name |
PE-Cer 18:3;2O/22:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
752.546839818 u |
| Formula |
C42H77N2O7P |
| InChI |
InChI=1S/C42H77N2O7P/c1-3-5-7-9-11-13-15-17-18-19-20-22-23-25-27-29-31-33-39(45)37-42(47)44-40(38-51-52(48,49)50-36-35-43)41(46)34-32-30-28-26-24-21-16-14-12-10-8-6-4-2/h11-15,17,24,26,32,34,39-41,45-46H,3-10,16,18-23,25,27-31,33,35-38,43H2,1-2H3,(H,44,47)(H,48,49)/b13-11-,14-12+,17-15-,26-24+,34-32+ |
| InChIKey |
BEGFGHSIJYWSSB-LNENFZHFNA-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\CC\C=C\CC\C=C\C(O)C(COP(O)(=O)OCCN)NC(=O)CC(O)CCCCCCCCCC\C=C/C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
