| SpectraBase Compound ID | 2LetY2dJ3SE |
|---|---|
| InChI | InChI=1S/C79H141NO10/c1-3-5-7-9-11-13-15-16-40-44-47-51-55-59-63-67-75(84)88-68-64-60-56-52-48-45-42-39-37-35-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-34-36-38-41-43-46-50-54-58-62-66-74(83)80-71(70-89-79-78(87)77(86)76(85)73(69-81)90-79)72(82)65-61-57-53-49-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,19,23,25,40,49,61,65,71-73,76-79,81-82,85-87H,3-5,7,9-10,12,15,18,20-22,24,26-39,41-48,50-60,62-64,66-70H2,1-2H3,(H,80,83)/b8-6+,13-11-,19-17-,25-23-,40-16-,49-14+,65-61+ |
| InChIKey | LSEUDULNICMAMN-WOZQRUSSNA-N |
| Mol Weight | 1265.0 g/mol |
| Molecular Formula | C79H141NO10 |
| Exact Mass | 1264.05555 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DTWEK3aQH8k |
|---|---|
| Name | HexCer 55:5;3O(FA 18:2) |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1264.055549734 u |
| Formula | C79H141NO10 |
| InChI | InChI=1S/C79H141NO10/c1-3-5-7-9-11-13-15-16-40-44-47-51-55-59-63-67-75(84)88-68-64-60-56-52-48-45-42-39-37-35-33-31-29-27-25-23-21-19-17-18-20-22-24-26-28-30-32-34-36-38-41-43-46-50-54-58-62-66-74(83)80-71(70-89-79-78(87)77(86)76(85)73(69-81)90-79)72(82)65-61-57-53-49-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,19,23,25,40,49,61,65,71-73,76-79,81-82,85-87H,3-5,7,9-10,12,15,18,20-22,24,26-39,41-48,50-60,62-64,66-70H2,1-2H3,(H,80,83)/b8-6+,13-11-,19-17-,25-23-,40-16-,49-14+,65-61+ |
| InChIKey | LSEUDULNICMAMN-WOZQRUSSNA-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 | CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCCCCCCCCCCCCCCC\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |