SM 30:1;2O(FA 22:6)

SpectraBase Compound ID	H8Kq2KkYjrR
InChI	InChI=1S/C57H101N2O7P/c1-7-10-13-16-19-22-25-26-27-28-29-30-31-32-35-38-41-44-47-50-57(61)66-55(48-45-42-39-36-33-23-20-17-14-11-8-2)54(53-65-67(62,63)64-52-51-59(4,5)6)58-56(60)49-46-43-40-37-34-24-21-18-15-12-9-3/h10,13,19,22,26-27,29-30,32,35,41,44-45,48,54-55H,7-9,11-12,14-18,20-21,23-25,28,31,33-34,36-40,42-43,46-47,49-53H2,1-6H3,(H-,58,60,62,63)/b13-10-,22-19-,27-26-,30-29-,35-32-,44-41-,48-45?
InChIKey	MUMRBCKPUVECOO-HYBIMBFVNA-N Google Search
Mol Weight	957.4 g/mol
Molecular Formula	C57H101N2O7P
Exact Mass	956.734641 g/mol

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SpectraBase Spectrum ID	FbMiZGgTF2x
Name	SM 30:1;2O(FA 22:6)
Classification	Sphingolipids [SP]
Comments	Acylsphingomyelin
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	956.734640591 u
Formula	C57H101N2O7P
InChI	InChI=1S/C57H101N2O7P/c1-7-10-13-16-19-22-25-26-27-28-29-30-31-32-35-38-41-44-47-50-57(61)66-55(48-45-42-39-36-33-23-20-17-14-11-8-2)54(53-65-67(62,63)64-52-51-59(4,5)6)58-56(60)49-46-43-40-37-34-24-21-18-15-12-9-3/h10,13,19,22,26-27,29-30,32,35,41,44-45,48,54-55H,7-9,11-12,14-18,20-21,23-25,28,31,33-34,36-40,42-43,46-47,49-53H2,1-6H3,(H-,58,60,62,63)/b13-10-,22-19-,27-26-,30-29-,35-32-,44-41-,48-45?
InChIKey	MUMRBCKPUVECOO-HYBIMBFVNA-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=CCCCCCCCCCCC
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES