SM 39:1;2O(FA 20:5)

SpectraBase Compound ID	BQ3UzlIcSGX
InChI	InChI=1S/C64H117N2O7P/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/h11,14,20,23,29,31,37,39,45,48,52,55,61-62H,7-10,12-13,15-19,21-22,24-28,30,32-36,38,40-44,46-47,49-51,53-54,56-60H2,1-6H3,(H-,65,67,69,70)/b14-11-,23-20-,31-29-,39-37-,48-45-,55-52?
InChIKey	OUJUPMLPPIHZQC-AEYSKQGZNA-N Google Search
Mol Weight	1057.6 g/mol
Molecular Formula	C64H117N2O7P
Exact Mass	1056.859841 g/mol

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SpectraBase Spectrum ID	1BsKQ7OR3Gi
Name	SM 39:1;2O(FA 20:5)
Classification	Sphingolipids [SP]
Comments	Acylsphingomyelin
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	1056.859841106 u
Formula	C64H117N2O7P
InChI	InChI=1S/C64H117N2O7P/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/h11,14,20,23,29,31,37,39,45,48,52,55,61-62H,7-10,12-13,15-19,21-22,24-28,30,32-36,38,40-44,46-47,49-51,53-54,56-60H2,1-6H3,(H-,65,67,69,70)/b14-11-,23-20-,31-29-,39-37-,48-45-,55-52?
InChIKey	OUJUPMLPPIHZQC-AEYSKQGZNA-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	CCCCCCCCCCCCCCCCCCCCCC(=O)NC(COP([O-])(=O)OCC[N+](C)(C)C)C(OC(=O)CCC\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