SM 30:2;2O(FA 20:6)

SpectraBase Compound ID	GNb5NkF8ZSo
InChI	InChI=1S/C55H95N2O7P/c1-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-55(59)64-53(46-43-40-37-34-31-23-20-17-14-11-8-2)52(51-63-65(60,61)62-50-49-57(4,5)6)56-54(58)47-44-41-38-35-32-24-21-18-15-12-9-3/h10,13,16,18-19,21-22,25-30,33,43,46,52-53H,7-9,11-12,14-15,17,20,23-24,31-32,34-42,44-45,47-51H2,1-6H3,(H-,56,58,60,61)/b13-10-,19-16+,21-18-,25-22+,27-26-,29-28+,33-30+,46-43?
InChIKey	CZHZHQAVXOUMRF-VZKRCEQPNA-N Google Search
Mol Weight	927.3 g/mol
Molecular Formula	C55H95N2O7P
Exact Mass	926.68769 g/mol

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SpectraBase Spectrum ID	4bNbhcL9C1N
Name	SM 30:2;2O(FA 20:6)
Classification	Sphingolipids [SP]
Comments	Acylsphingomyelin
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	926.687690398 u
Formula	C55H95N2O7P
InChI	InChI=1S/C55H95N2O7P/c1-7-10-13-16-19-22-25-26-27-28-29-30-33-36-39-42-45-48-55(59)64-53(46-43-40-37-34-31-23-20-17-14-11-8-2)52(51-63-65(60,61)62-50-49-57(4,5)6)56-54(58)47-44-41-38-35-32-24-21-18-15-12-9-3/h10,13,16,18-19,21-22,25-30,33,43,46,52-53H,7-9,11-12,14-15,17,20,23-24,31-32,34-42,44-45,47-51H2,1-6H3,(H-,56,58,60,61)/b13-10-,19-16+,21-18-,25-22+,27-26-,29-28+,33-30+,46-43?
InChIKey	CZHZHQAVXOUMRF-VZKRCEQPNA-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	CCCCCCCCCCCC=CC(OC(=O)CCCCC\C=C\C=C\C=C/C=C/C=C/C=C\CC)C(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCC\C=C/CCCC
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES