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AHexCer (O-16:2)17:1;2O/20:5;O
SpectraBase Compound ID 5M4IdDiGfPU
InChI InChI=1S/C59H99NO10/c1-4-7-10-13-16-19-22-25-26-27-29-31-34-37-40-43-46-52(63)58(67)60-50(51(62)45-42-39-36-33-30-24-21-18-15-12-9-6-3)49-68-59-57(56(66)55(65)53(48-61)69-59)70-54(64)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,31-32,37-38,40-42,45,50-53,55-57,59,61-63,65-66H,4-6,8-9,11-15,17-18,20-24,27,30,33-36,39,43-44,46-49H2,1-3H3,(H,60,67)/b10-7-,19-16-,26-25-,31-29-,32-28-,40-37-,41-38+,45-42?
InChIKey ZDMXRBKLYAHHTL-RMAYPFJTNA-N
Mol Weight 982.4 g/mol
Molecular Formula C59H99NO10
Exact Mass 981.726898 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID Aepkf97jSpJ
Name AHexCer (O-16:2)17:1;2O/20:5;O
Classification Sphingolipids [SP]
Comments Acylhexosylceramide
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 981.726898382 u
Formula C59H99NO10
InChI InChI=1S/C59H99NO10/c1-4-7-10-13-16-19-22-25-26-27-29-31-34-37-40-43-46-52(63)58(67)60-50(51(62)45-42-39-36-33-30-24-21-18-15-12-9-6-3)49-68-59-57(56(66)55(65)53(48-61)69-59)70-54(64)47-44-41-38-35-32-28-23-20-17-14-11-8-5-2/h7,10,16,19,25-26,28-29,31-32,37-38,40-42,45,50-53,55-57,59,61-63,65-66H,4-6,8-9,11-15,17-18,20-24,27,30,33-36,39,43-44,46-49H2,1-3H3,(H,60,67)/b10-7-,19-16-,26-25-,31-29-,32-28-,40-37-,41-38+,45-42?
InChIKey ZDMXRBKLYAHHTL-RMAYPFJTNA-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 CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CC\C=C\C\C=C/CCCCCCCC)NC(=O)C(O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES