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SM 8:1;2O/26:0
SpectraBase Compound ID 8mUCqg9TcTJ
InChI InChI=1S/C39H79N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-39(43)40-37(38(42)32-30-9-7-2)36-47-48(44,45)46-35-34-41(3,4)5/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+
InChIKey WLBGFEVRRBQVJA-NHQGMKOONA-N
Mol Weight 703.0 g/mol
Molecular Formula C39H79N2O6P
Exact Mass 702.567575 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID JXxkDvGTaLH
Name SM 8:1;2O/26:0
Classification Sphingolipids [SP]
Comments Sphingomyelin
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 702.567575264 u
Formula C39H79N2O6P
InChI InChI=1S/C39H79N2O6P/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-31-33-39(43)40-37(38(42)32-30-9-7-2)36-47-48(44,45)46-35-34-41(3,4)5/h30,32,37-38,42H,6-29,31,33-36H2,1-5H3,(H-,40,43,44,45)/b32-30+
InChIKey WLBGFEVRRBQVJA-NHQGMKOONA-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+HCOO]-
SMILES CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES