| SpectraBase Spectrum ID |
4JQRu8eyLT3 |
| Name |
PE-Cer 17:1;2O/21:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
714.567575264 u |
| Formula |
C40H79N2O6P |
| InChI |
InChI=1S/C40H79N2O6P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-40(44)42-38(37-48-49(45,46)47-36-35-41)39(43)33-31-29-27-25-23-16-14-12-10-8-6-4-2/h18-19,31,33,38-39,43H,3-17,20-30,32,34-37,41H2,1-2H3,(H,42,44)(H,45,46)/b19-18-,33-31+ |
| InChIKey |
IPKIPHLSWDNRGB-UHXJHTLHNA-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 |
CCCCCCCCCCCC\C=C\C(O)C(COP(O)(=O)OCCN)NC(=O)CCCCCCCCC\C=C/CCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
