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Cer 22:1;2O/42:2;O(FA 21:1)
SpectraBase Compound ID FaDY6BXmWO2
InChI InChI=1S/C85H161NO5/c1-3-5-7-9-11-13-15-17-19-21-47-51-55-59-63-67-71-75-79-85(90)91-80-76-72-68-64-60-56-52-48-44-42-40-38-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-39-41-43-46-50-54-58-62-66-70-74-78-84(89)86-82(81-87)83(88)77-73-69-65-61-57-53-49-45-20-18-16-14-12-10-8-6-4-2/h19,21-23,26,28,73,77,82-83,87-88H,3-18,20,24-25,27,29-72,74-76,78-81H2,1-2H3,(H,86,89)/b21-19-,23-22-,28-26-,77-73+
InChIKey XOSSBIVUHQIIQF-HUENWOFMNA-N
Mol Weight 1277.2 g/mol
Molecular Formula C85H161NO5
Exact Mass 1276.237477 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID GSjx5wC2U11
Name Cer 22:1;2O/42:2;O(FA 21:1)
Classification Sphingolipids [SP]
Comments Ceramide Esterified omega-hydroxy fatty acid-sphingosine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1276.237477283 u
Formula C85H161NO5
InChI InChI=1S/C85H161NO5/c1-3-5-7-9-11-13-15-17-19-21-47-51-55-59-63-67-71-75-79-85(90)91-80-76-72-68-64-60-56-52-48-44-42-40-38-36-34-32-30-28-26-24-22-23-25-27-29-31-33-35-37-39-41-43-46-50-54-58-62-66-70-74-78-84(89)86-82(81-87)83(88)77-73-69-65-61-57-53-49-45-20-18-16-14-12-10-8-6-4-2/h19,21-23,26,28,73,77,82-83,87-88H,3-18,20,24-25,27,29-72,74-76,78-81H2,1-2H3,(H,86,89)/b21-19-,23-22-,28-26-,77-73+
InChIKey XOSSBIVUHQIIQF-HUENWOFMNA-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 CCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/CCCCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES