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SM 12:1;2O/30:0

View entire compound with spectra: 3 MS (LC)

SM 12:1;2O/30:0
SpectraBase Compound ID I53Ip8DQfJi
InChI InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-47(51)48-45(46(50)40-38-36-34-13-11-9-7-2)44-55-56(52,53)54-43-42-49(3,4)5/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b40-38+
InChIKey SJKQWVPGRUTFNL-OGSMZCTINA-N
Mol Weight 815.3 g/mol
Molecular Formula C47H95N2O6P
Exact Mass 814.692776 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID CYkblXiWwCz
Name SM 12:1;2O/30:0
Classification Sphingolipids [SP]
Comments Sphingomyelin
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 814.692775779 u
Formula C47H95N2O6P
InChI InChI=1S/C47H95N2O6P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-35-37-39-41-47(51)48-45(46(50)40-38-36-34-13-11-9-7-2)44-55-56(52,53)54-43-42-49(3,4)5/h38,40,45-46,50H,6-37,39,41-44H2,1-5H3,(H-,48,51,52,53)/b40-38+
InChIKey SJKQWVPGRUTFNL-OGSMZCTINA-N
Ion Polarity P
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 CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(O)\C=C\CCCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES