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AHexCer (O-14:1)17:1;2O/18:3;O
SpectraBase Compound ID 9iF4fJMAJPS
InChI InChI=1S/C55H97NO10/c1-4-7-10-13-16-19-22-24-25-28-30-33-36-39-42-48(59)54(63)56-46(47(58)41-38-35-32-29-27-23-20-17-14-11-8-5-2)45-64-55-53(52(62)51(61)49(44-57)65-55)66-50(60)43-40-37-34-31-26-21-18-15-12-9-6-3/h7,10,13,15-16,18-19,22,38,41,46-49,51-53,55,57-59,61-62H,4-6,8-9,11-12,14,17,20-21,23-37,39-40,42-45H2,1-3H3,(H,56,63)/b10-7+,16-13+,18-15-,22-19+,41-38?
InChIKey KGPJBXBOGITOLX-JRZJEZKKNA-N
Mol Weight 932.4 g/mol
Molecular Formula C55H97NO10
Exact Mass 931.711248 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID ASdNKFCUw7y
Name AHexCer (O-14:1)17:1;2O/18:3;O
Classification Sphingolipids [SP]
Comments Acylhexosylceramide
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 931.711248317 u
Formula C55H97NO10
InChI InChI=1S/C55H97NO10/c1-4-7-10-13-16-19-22-24-25-28-30-33-36-39-42-48(59)54(63)56-46(47(58)41-38-35-32-29-27-23-20-17-14-11-8-5-2)45-64-55-53(52(62)51(61)49(44-57)65-55)66-50(60)43-40-37-34-31-26-21-18-15-12-9-6-3/h7,10,13,15-16,18-19,22,38,41,46-49,51-53,55,57-59,61-62H,4-6,8-9,11-12,14,17,20-21,23-37,39-40,42-45H2,1-3H3,(H,56,63)/b10-7+,16-13+,18-15-,22-19+,41-38?
InChIKey KGPJBXBOGITOLX-JRZJEZKKNA-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 CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCC\C=C/CCCC)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