| SpectraBase Spectrum ID |
LumGruUj7BF |
| Name |
PE-Cer 22:1;2O/14:0 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
688.551925199 u |
| Formula |
C38H77N2O6P |
| InChI |
InChI=1S/C38H77N2O6P/c1-3-5-7-9-11-13-15-16-17-18-19-20-22-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-39)40-38(42)32-30-28-26-24-21-14-12-10-8-6-4-2/h29,31,36-37,41H,3-28,30,32-35,39H2,1-2H3,(H,40,42)(H,43,44)/b31-29+ |
| InChIKey |
QCZLADWJZWLGMJ-OWWNRXNENA-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 |
CCCCCCCCCCCCCCCCC\C=C\C(O)C(COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
