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PE-Cer 12:2;2O/20:1;O
SpectraBase Compound ID LcebkYuaL2W
InChI InChI=1S/C34H65N2O7P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-31(37)29-34(39)36-32(30-43-44(40,41)42-28-27-35)33(38)26-24-22-19-10-8-6-4-2/h8,10,14-15,24,26,31-33,37-38H,3-7,9,11-13,16-23,25,27-30,35H2,1-2H3,(H,36,39)(H,40,41)/b10-8+,15-14-,26-24+
InChIKey IPWAWCHUQCCDLW-GFJNWILPNA-N
Mol Weight 644.9 g/mol
Molecular Formula C34H65N2O7P
Exact Mass 644.452939 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 7if2oA5VUDv
Name PE-Cer 12:2;2O/20:1;O
Classification Sphingolipids [SP]
Comments Ceramide phosphoethanolamine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 644.452939432 u
Formula C34H65N2O7P
InChI InChI=1S/C34H65N2O7P/c1-3-5-7-9-11-12-13-14-15-16-17-18-20-21-23-25-31(37)29-34(39)36-32(30-43-44(40,41)42-28-27-35)33(38)26-24-22-19-10-8-6-4-2/h8,10,14-15,24,26,31-33,37-38H,3-7,9,11-13,16-23,25,27-30,35H2,1-2H3,(H,36,39)(H,40,41)/b10-8+,15-14-,26-24+
InChIKey IPWAWCHUQCCDLW-GFJNWILPNA-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 CCCCCCCC\C=C/CCCCCCCC(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