| SpectraBase Spectrum ID |
DCckmgWlRwI |
| Name |
PE-Cer 16:3;2O/22:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
724.515539690 u |
| Formula |
C40H73N2O7P |
| InChI |
InChI=1S/C40H73N2O7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-37(43)35-40(45)42-38(36-49-50(46,47)48-34-33-41)39(44)32-30-28-26-24-21-14-12-10-8-6-4-2/h8,10-11,13,15-16,21,24,30,32,37-39,43-44H,3-7,9,12,14,17-20,22-23,25-29,31,33-36,41H2,1-2H3,(H,42,45)(H,46,47)/b10-8+,13-11-,16-15-,24-21+,32-30+ |
| InChIKey |
ZXYIEVUILBYPBP-AGJJTYMMNA-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\CCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OCCN)C(O)\C=C\CC\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
