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HexCer 13:2;2O/38:9
SpectraBase Compound ID 8NuHycy1mHj
InChI InChI=1S/C57H91NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-53(61)58-50(51(60)46-44-42-40-12-10-8-6-4-2)49-65-57-56(64)55(63)54(62)52(48-59)66-57/h5,7,10-13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,44,46,50-52,54-57,59-60,62-64H,3-4,6,8-9,14,17,20,23,26,29,32,35-43,45,47-49H2,1-2H3,(H,58,61)/b7-5-,12-10+,13-11-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,34-33-,46-44+
InChIKey BCFQLIAHWCYPOC-GCHMJDADNA-N
Mol Weight 918.4 g/mol
Molecular Formula C57H91NO8
Exact Mass 917.674469 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID 5lPJPpoXH6K
Name HexCer 13:2;2O/38:9
Classification Sphingolipids [SP]
Comments Hexosylceramide non-hydroxyfatty acid-sphingosine
Copyright Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 917.674468886 u
Formula C57H91NO8
InChI InChI=1S/C57H91NO8/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-41-43-45-47-53(61)58-50(51(60)46-44-42-40-12-10-8-6-4-2)49-65-57-56(64)55(63)54(62)52(48-59)66-57/h5,7,10-13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,44,46,50-52,54-57,59-60,62-64H,3-4,6,8-9,14,17,20,23,26,29,32,35-43,45,47-49H2,1-2H3,(H,58,61)/b7-5-,12-10+,13-11-,16-15-,19-18-,22-21-,25-24-,28-27-,31-30-,34-33-,46-44+
InChIKey BCFQLIAHWCYPOC-GCHMJDADNA-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-H]-
SMILES CCCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\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