| SpectraBase Spectrum ID |
1cgfmZSc8LQ |
| Name |
PE-Cer 21:3;2O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
716.489324942 u |
| Formula |
C41H69N2O6P |
| InChI |
InChI=1S/C41H69N2O6P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-42)43-41(45)35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,24-27,31-34,39-40,44H,3-5,7,9-11,13,15-16,21-23,28-30,35-38,42H2,1-2H3,(H,43,45)(H,46,47)/b8-6-,14-12-,19-17+,20-18-,26-24+,27-25-,33-31-,34-32+ |
| InChIKey |
TYFPDHUBXKDRNB-UVXBIKKDNA-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 |
CCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COP(O)(=O)OCCN)NC(=O)C\C=C/C\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 |
