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HexCer 46:5;3O(FA 22:2)
SpectraBase Compound ID LjMjzqKMu3G
InChI InChI=1S/C74H131NO10/c1-3-5-7-9-11-13-14-15-16-17-29-33-36-39-42-46-50-54-58-62-70(79)83-63-59-55-51-47-43-40-37-34-31-28-26-24-22-20-18-19-21-23-25-27-30-32-35-38-41-45-49-53-57-61-69(78)75-66(67(77)60-56-52-48-44-12-10-8-6-4-2)65-84-74-73(82)72(81)71(80)68(64-76)85-74/h4,6,11-13,15-16,18,20,24,26,44,56,60,66-68,71-74,76-77,80-82H,3,5,7-10,14,17,19,21-23,25,27-43,45-55,57-59,61-65H2,1-2H3,(H,75,78)/b6-4+,13-11-,16-15-,20-18-,26-24-,44-12+,60-56+
InChIKey LBIIRVVSOMZZQX-IICJFZAFNA-N
Mol Weight 1194.9 g/mol
Molecular Formula C74H131NO10
Exact Mass 1193.977299 g/mol

Mass Spectrum (LC)

Mass Spectrum (LC)

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SpectraBase Spectrum ID GyMoQkflIWW
Name HexCer 46:5;3O(FA 22:2)
Classification Sphingolipids [SP]
Comments Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine
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Exact Mass 1193.977299412 u
Formula C74H131NO10
InChI InChI=1S/C74H131NO10/c1-3-5-7-9-11-13-14-15-16-17-29-33-36-39-42-46-50-54-58-62-70(79)83-63-59-55-51-47-43-40-37-34-31-28-26-24-22-20-18-19-21-23-25-27-30-32-35-38-41-45-49-53-57-61-69(78)75-66(67(77)60-56-52-48-44-12-10-8-6-4-2)65-84-74-73(82)72(81)71(80)68(64-76)85-74/h4,6,11-13,15-16,18,20,24,26,44,56,60,66-68,71-74,76-77,80-82H,3,5,7-10,14,17,19,21-23,25,27-43,45-55,57-59,61-65H2,1-2H3,(H,75,78)/b6-4+,13-11-,16-15-,20-18-,26-24-,44-12+,60-56+
InChIKey LBIIRVVSOMZZQX-IICJFZAFNA-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+CH3COO]-
SMILES CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\C
Sample Comments theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES