SM 41:1;2O(FA 20:5)

SpectraBase Compound ID	AGLK4wPavaD
InChI	InChI=1S/C66H121N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-37-38-40-43-46-49-52-55-58-65(69)67-63(62-74-76(71,72)73-61-60-68(4,5)6)64(57-54-51-48-45-42-27-24-21-18-15-12-9-3)75-66(70)59-56-53-50-47-44-41-39-36-31-29-26-23-20-17-14-11-8-2/h11,14,20,23,29,31,39,41,47,50,54,57,63-64H,7-10,12-13,15-19,21-22,24-28,30,32-38,40,42-46,48-49,51-53,55-56,58-62H2,1-6H3,(H-,67,69,71,72)/b14-11-,23-20-,31-29-,41-39-,50-47-,57-54?
InChIKey	OMEDFOUPIHYFSW-VTEFDBIFNA-N Google Search
Mol Weight	1085.7 g/mol
Molecular Formula	C66H121N2O7P
Exact Mass	1084.891141 g/mol

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SpectraBase Spectrum ID	Nu9uQopurl
Name	SM 41:1;2O(FA 20:5)
Classification	Sphingolipids [SP]
Comments	Acylsphingomyelin
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	1084.891141235 u
Formula	C66H121N2O7P
InChI	InChI=1S/C66H121N2O7P/c1-7-10-13-16-19-22-25-28-30-32-33-34-35-37-38-40-43-46-49-52-55-58-65(69)67-63(62-74-76(71,72)73-61-60-68(4,5)6)64(57-54-51-48-45-42-27-24-21-18-15-12-9-3)75-66(70)59-56-53-50-47-44-41-39-36-31-29-26-23-20-17-14-11-8-2/h11,14,20,23,29,31,39,41,47,50,54,57,63-64H,7-10,12-13,15-19,21-22,24-28,30,32-38,40,42-46,48-49,51-53,55-56,58-62H2,1-6H3,(H-,67,69,71,72)/b14-11-,23-20-,31-29-,41-39-,50-47-,57-54?
InChIKey	OMEDFOUPIHYFSW-VTEFDBIFNA-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+CH3COO]-
SMILES	CCCCCCCCCCCCCCCCCCCCCCCC(=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