| SpectraBase Spectrum ID |
LQh7NHLs9lG |
| Name |
PE-Cer 14:2;2O/18:0;O |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
646.468589496 u |
| Formula |
C34H67N2O7P |
| InChI |
InChI=1S/C34H67N2O7P/c1-3-5-7-9-11-13-14-15-16-18-19-21-23-25-31(37)29-34(39)36-32(30-43-44(40,41)42-28-27-35)33(38)26-24-22-20-17-12-10-8-6-4-2/h12,17,24,26,31-33,37-38H,3-11,13-16,18-23,25,27-30,35H2,1-2H3,(H,36,39)(H,40,41)/b17-12+,26-24+ |
| InChIKey |
ABJJSCZUJHYPAI-QNBREFNANA-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 |
CCCCCCCCCCCCCCCC(O)CC(=O)NC(COP(O)(=O)OCCN)C(O)\C=C\CC\C=C\CCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
