SM 31:1;2O(FA 22:6)

SpectraBase Compound ID	BWZvs543Jue
InChI	InChI=1S/C58H103N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-31-32-33-36-39-42-45-48-51-58(62)67-56(49-46-43-40-37-35-26-23-20-17-14-11-8-2)55(54-66-68(63,64)65-53-52-60(4,5)6)59-57(61)50-47-44-41-38-34-24-21-18-15-12-9-3/h10,13,19,22,27-28,30-31,33,36,42,45-46,49,55-56H,7-9,11-12,14-18,20-21,23-26,29,32,34-35,37-41,43-44,47-48,50-54H2,1-6H3,(H-,59,61,63,64)/b13-10-,22-19-,28-27-,31-30-,36-33-,45-42-,49-46?
InChIKey	QDSCEWHDBLMXCN-LGGPNTNNNA-N Google Search
Mol Weight	971.4 g/mol
Molecular Formula	C58H103N2O7P
Exact Mass	970.750291 g/mol

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SpectraBase Spectrum ID	A6dG8jT19Pj
Name	SM 31:1;2O(FA 22:6)
Classification	Sphingolipids [SP]
Comments	Acylsphingomyelin
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	970.750290656 u
Formula	C58H103N2O7P
InChI	InChI=1S/C58H103N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-31-32-33-36-39-42-45-48-51-58(62)67-56(49-46-43-40-37-35-26-23-20-17-14-11-8-2)55(54-66-68(63,64)65-53-52-60(4,5)6)59-57(61)50-47-44-41-38-34-24-21-18-15-12-9-3/h10,13,19,22,27-28,30-31,33,36,42,45-46,49,55-56H,7-9,11-12,14-18,20-21,23-26,29,32,34-35,37-41,43-44,47-48,50-54H2,1-6H3,(H-,59,61,63,64)/b13-10-,22-19-,28-27-,31-30-,36-33-,45-42-,49-46?
InChIKey	QDSCEWHDBLMXCN-LGGPNTNNNA-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	CCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C=CCCCCCCCCCCCC
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES