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SM 39:4;2O(FA 20:6)
SpectraBase Compound ID KCZ5HRhFDep
InChI InChI=1S/C64H109N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-35-36-38-41-44-47-50-53-56-63(67)65-61(60-72-74(69,70)71-59-58-66(4,5)6)62(55-52-49-46-43-40-27-24-21-18-15-12-9-3)73-64(68)57-54-51-48-45-42-39-37-34-31-29-26-23-20-17-14-11-8-2/h11,14,17,19-20,22-23,26,28-31,33-35,37,39,42,52,55,61-62H,7-10,12-13,15-16,18,21,24-25,27,32,36,38,40-41,43-51,53-54,56-60H2,1-6H3,(H-,65,67,69,70)/b14-11-,20-17+,22-19-,26-23+,30-28-,31-29-,35-33-,37-34+,42-39+,55-52?
InChIKey LDZZUPRABYHVQF-AMJVVTPBNA-N
Mol Weight 1049.6 g/mol
Molecular Formula C64H109N2O7P
Exact Mass 1048.797241 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 8K7oISgwffm
Name SM 39:4;2O(FA 20:6)
Classification Sphingolipids [SP]
Comments Acylsphingomyelin
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 1048.797240849 u
Formula C64H109N2O7P
InChI InChI=1S/C64H109N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-35-36-38-41-44-47-50-53-56-63(67)65-61(60-72-74(69,70)71-59-58-66(4,5)6)62(55-52-49-46-43-40-27-24-21-18-15-12-9-3)73-64(68)57-54-51-48-45-42-39-37-34-31-29-26-23-20-17-14-11-8-2/h11,14,17,19-20,22-23,26,28-31,33-35,37,39,42,52,55,61-62H,7-10,12-13,15-16,18,21,24-25,27,32,36,38,40-41,43-51,53-54,56-60H2,1-6H3,(H-,65,67,69,70)/b14-11-,20-17+,22-19-,26-23+,30-28-,31-29-,35-33-,37-34+,42-39+,55-52?
InChIKey LDZZUPRABYHVQF-AMJVVTPBNA-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 CCCCCCCCCCCCC=CC(OC(=O)CCCCC\C=C\C=C\C=C/C=C/C=C/C=C\CC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES