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Cer 14:0;2O/20:5;(3OH)(FA 21:2)
SpectraBase Compound ID 963rsGNaWsg
InChI InChI=1S/C55H95NO5/c1-4-7-10-13-16-19-21-23-25-26-27-29-31-33-36-39-42-45-48-55(60)61-51(46-43-40-37-35-32-30-28-24-22-20-17-14-11-8-5-2)49-54(59)56-52(50-57)53(58)47-44-41-38-34-18-15-12-9-6-3/h8,11,17,20,24-29,32,35,40,43,51-53,57-58H,4-7,9-10,12-16,18-19,21-23,30-31,33-34,36-39,41-42,44-50H2,1-3H3,(H,56,59)/b11-8-,20-17-,26-25+,28-24-,29-27+,35-32-,43-40-
InChIKey SNYLUGSFIKFCNK-YGZWXFJKNA-N
Mol Weight 850.4 g/mol
Molecular Formula C55H95NO5
Exact Mass 849.721025 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 1AMZAbOvoVw
Name Cer 14:0;2O/20:5;(3OH)(FA 21:2)
Classification Sphingolipids [SP]
Comments Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 849.721025158 u
Formula C55H95NO5
InChI InChI=1S/C55H95NO5/c1-4-7-10-13-16-19-21-23-25-26-27-29-31-33-36-39-42-45-48-55(60)61-51(46-43-40-37-35-32-30-28-24-22-20-17-14-11-8-5-2)49-54(59)56-52(50-57)53(58)47-44-41-38-34-18-15-12-9-6-3/h8,11,17,20,24-29,32,35,40,43,51-53,57-58H,4-7,9-10,12-16,18-19,21-23,30-31,33-34,36-39,41-42,44-50H2,1-3H3,(H,56,59)/b11-8-,20-17-,26-25+,28-24-,29-27+,35-32-,43-40-
InChIKey SNYLUGSFIKFCNK-YGZWXFJKNA-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+CH3COO]-
SMILES CCCCCCCCCCCC(O)C(CO)NC(=O)CC(C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C\C=C\CCCCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES