| SpectraBase Spectrum ID |
Kw4CJwfHBqJ |
| Name |
PE-Cer 12:2;2O/22:6 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
646.411074620 u |
| Formula |
C36H59N2O6P |
| InChI |
InChI=1S/C36H59N2O6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-24-26-28-30-36(40)38-34(33-44-45(41,42)43-32-31-37)35(39)29-27-25-23-10-8-6-4-2/h5,7-8,10-12,14-15,17-18,20-21,24,26-27,29,34-35,39H,3-4,6,9,13,16,19,22-23,25,28,30-33,37H2,1-2H3,(H,38,40)(H,41,42)/b7-5-,10-8+,12-11-,15-14-,18-17-,21-20-,26-24-,29-27+ |
| InChIKey |
NWVPZBRWJPTNRL-USYBANMWNA-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 |
CCC\C=C\CC\C=C\C(O)C(COP(O)(=O)OCCN)NC(=O)CC\C=C/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 |
