| SpectraBase Spectrum ID |
G7KsH1Alzgh |
| Name |
PE-Cer 21:0;2O/21:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
790.656390269 u |
| Formula |
C44H91N2O7P |
| InChI |
InChI=1S/C44H91N2O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41(47)39-44(49)46-42(40-53-54(50,51)52-38-37-45)43(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h41-43,47-48H,3-40,45H2,1-2H3,(H,46,49)(H,50,51) |
| InChIKey |
SCBDNPJXDSXQIM-UHFFFAOYNA-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 |
CCCCCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OCCN)C(O)CCCCCCCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
