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HexCer 24:3;2O/19:2
SpectraBase Compound ID 6m25c1zbAdI
InChI InChI=1S/C49H87NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(52)42(41-57-49-48(56)47(55)46(54)44(40-51)58-49)50-45(53)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h14,16,20,22-23,25,28,30,36,38,42-44,46-49,51-52,54-56H,3-13,15,17-19,21,24,26-27,29,31-35,37,39-41H2,1-2H3,(H,50,53)/b16-14-,23-22+,25-20-,30-28+,38-36+
InChIKey BYKZUVYCQCDDDD-NGIYXTPENA-N
Mol Weight 818.2 g/mol
Molecular Formula C49H87NO8
Exact Mass 817.643169 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID GkAcqRe8QE7
Name HexCer 24:3;2O/19:2
Classification Sphingolipids [SP]
Comments Hexosylceramide non-hydroxyfatty acid-sphingosine
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Exact Mass 817.643168757 u
Formula C49H87NO8
InChI InChI=1S/C49H87NO8/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(52)42(41-57-49-48(56)47(55)46(54)44(40-51)58-49)50-45(53)39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h14,16,20,22-23,25,28,30,36,38,42-44,46-49,51-52,54-56H,3-13,15,17-19,21,24,26-27,29,31-35,37,39-41H2,1-2H3,(H,50,53)/b16-14-,23-22+,25-20-,30-28+,38-36+
InChIKey BYKZUVYCQCDDDD-NGIYXTPENA-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 CCCCCCCCCCC\C=C\CC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCC\C=C/C\C=C/CCCCCC
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES