SM 31:1;2O(FA 20:6)

SpectraBase Compound ID	FcFNWXlnRCr
InChI	InChI=1S/C56H99N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-31-34-37-40-43-46-49-56(60)65-54(47-44-41-38-35-33-26-23-20-17-14-11-8-2)53(52-64-66(61,62)63-51-50-58(4,5)6)57-55(59)48-45-42-39-36-32-24-21-18-15-12-9-3/h10,13,16,19,22,25,27-31,34,44,47,53-54H,7-9,11-12,14-15,17-18,20-21,23-24,26,32-33,35-43,45-46,48-52H2,1-6H3,(H-,57,59,61,62)/b13-10-,19-16+,25-22+,28-27-,30-29+,34-31+,47-44?
InChIKey	FWHILGFQERAFMQ-NDMVUAKGNA-N Google Search
Mol Weight	943.4 g/mol
Molecular Formula	C56H99N2O7P
Exact Mass	942.718991 g/mol

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SpectraBase Spectrum ID	Bzahc5y3tG2
Name	SM 31:1;2O(FA 20:6)
Classification	Sphingolipids [SP]
Comments	Acylsphingomyelin
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	942.718990527 u
Formula	C56H99N2O7P
InChI	InChI=1S/C56H99N2O7P/c1-7-10-13-16-19-22-25-27-28-29-30-31-34-37-40-43-46-49-56(60)65-54(47-44-41-38-35-33-26-23-20-17-14-11-8-2)53(52-64-66(61,62)63-51-50-58(4,5)6)57-55(59)48-45-42-39-36-32-24-21-18-15-12-9-3/h10,13,16,19,22,25,27-31,34,44,47,53-54H,7-9,11-12,14-15,17-18,20-21,23-24,26,32-33,35-43,45-46,48-52H2,1-6H3,(H-,57,59,61,62)/b13-10-,19-16+,25-22+,28-27-,30-29+,34-31+,47-44?
InChIKey	FWHILGFQERAFMQ-NDMVUAKGNA-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	CCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(OC(=O)CCCCC\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