| SpectraBase Spectrum ID |
Kijn9Z3ByF4 |
| Name |
PE-Cer 22:3;2O/18:5 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
730.504975006 u |
| Formula |
C42H71N2O6P |
| InChI |
InChI=1S/C42H71N2O6P/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-41(45)40(39-50-51(47,48)49-38-37-43)44-42(46)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,18-21,25-28,32-35,40-41,45H,3-5,7,9-11,13,15-17,22-24,29-31,36-39,43H2,1-2H3,(H,44,46)(H,47,48)/b8-6-,14-12-,20-19+,21-18-,27-25+,28-26-,34-32-,35-33+ |
| InChIKey |
HAHCXBBCVBADRP-QCGCDQSFNA-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 |
CCCCCCCCC\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 |
