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Cer 9:1;2O/36:2
SpectraBase Compound ID 8UdLJuGsXoD
InChI InChI=1S/C45H85NO3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-45(49)46-43(42-47)44(48)40-38-8-6-4-2/h12-13,15-16,38,40,43-44,47-48H,3-11,14,17-37,39,41-42H2,1-2H3,(H,46,49)/b13-12-,16-15-,40-38+
InChIKey NRHGMQHMHYZZJM-AEANUXOPNA-N
Mol Weight 688.2 g/mol
Molecular Formula C45H85NO3
Exact Mass 687.652946 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 9uCVINORyPy
Name Cer 9:1;2O/36:2
Classification Sphingolipids [SP]
Comments Ceramide non-hydroxyfatty acid-sphingosine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 687.652945598 u
Formula C45H85NO3
InChI InChI=1S/C45H85NO3/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-39-41-45(49)46-43(42-47)44(48)40-38-8-6-4-2/h12-13,15-16,38,40,43-44,47-48H,3-11,14,17-37,39,41-42H2,1-2H3,(H,46,49)/b13-12-,16-15-,40-38+
InChIKey NRHGMQHMHYZZJM-AEANUXOPNA-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 CCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)\C=C\CCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES