| SpectraBase Spectrum ID |
LS0LlOmZwGz |
| Name |
PE-Cer 12:2;2O/18:2;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
614.405989239 u |
| Formula |
C32H59N2O7P |
| InChI |
InChI=1S/C32H59N2O7P/c1-3-5-7-9-11-12-13-14-15-16-18-19-21-23-29(35)27-32(37)34-30(28-41-42(38,39)40-26-25-33)31(36)24-22-20-17-10-8-6-4-2/h8,10-14,22,24,29-31,35-36H,3-7,9,15-21,23,25-28,33H2,1-2H3,(H,34,37)(H,38,39)/b10-8+,12-11-,14-13-,24-22+ |
| InChIKey |
ADRMEELYGKRCMK-APYLVQLVNA-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 |
CCCCC\C=C/C=C\CCCCCCC(O)CC(=O)NC(COP(O)(=O)OCCN)C(O)\C=C\CC\C=C\CCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
