| SpectraBase Spectrum ID |
FM4biNq1Ktt |
| Name |
PE-Cer 12:2;2O/19:1 |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide phosphoethanolamine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
614.442374749 u |
| Formula |
C33H63N2O6P |
| InChI |
InChI=1S/C33H63N2O6P/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-21-23-25-27-33(37)35-31(30-41-42(38,39)40-29-28-34)32(36)26-24-22-20-10-8-6-4-2/h8,10,15-16,24,26,31-32,36H,3-7,9,11-14,17-23,25,27-30,34H2,1-2H3,(H,35,37)(H,38,39)/b10-8+,16-15-,26-24+ |
| InChIKey |
HFXIJBHNYXLXSS-FAPPBLTNNA-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 |
CCCCCCCCC\C=C/CCCCCCCC(=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 |
