AHexCer (O-16:2)18:1;2O/18:3;O

SpectraBase Compound ID	HxM0S1HnJNX
InChI	InChI=1S/C58H101NO10/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-51(62)57(66)59-49(50(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-67-58-56(55(65)54(64)52(47-60)68-58)69-53(63)46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7,10,13,16,19,22,27,31,37,40-41,44,49-52,54-56,58,60-62,64-65H,4-6,8-9,11-12,14-15,17-18,20-21,23-26,28-30,32-36,38-39,42-43,45-48H2,1-3H3,(H,59,66)/b10-7+,16-13+,22-19+,31-27-,40-37+,44-41?
InChIKey	QZZOSYZGFBIAOO-OEGWOAMRNA-N Google Search
Mol Weight	972.4 g/mol
Molecular Formula	C58H101NO10
Exact Mass	971.742548 g/mol

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SpectraBase Spectrum ID	JRGIsvMnF2T
Name	AHexCer (O-16:2)18:1;2O/18:3;O
Classification	Sphingolipids [SP]
Comments	Acylhexosylceramide
Copyright	Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	971.742548446 u
Formula	C58H101NO10
InChI	InChI=1S/C58H101NO10/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-51(62)57(66)59-49(50(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-67-58-56(55(65)54(64)52(47-60)68-58)69-53(63)46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7,10,13,16,19,22,27,31,37,40-41,44,49-52,54-56,58,60-62,64-65H,4-6,8-9,11-12,14-15,17-18,20-21,23-26,28-30,32-36,38-39,42-43,45-48H2,1-3H3,(H,59,66)/b10-7+,16-13+,22-19+,31-27-,40-37+,44-41?
InChIKey	QZZOSYZGFBIAOO-OEGWOAMRNA-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=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CC\C=C\C\C=C/CCCCCCCC)NC(=O)C(O)CCCCCCCC\C=C\C=C\C=C\CC
Sample Comments	theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES