| SpectraBase Compound ID | KHux47bUMi1 |
|---|---|
| InChI | InChI=1S/C69H123NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59-65(73)70-62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)63(72)58-56-54-52-50-48-46-44-42-40-38-36-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,33,35,56,58,62-64,66-69,71-72,74-76H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32,34,36-55,57,59-61H2,1-2H3,(H,70,73)/b7-5-,13-11-,19-17-,25-23-,31-29-,35-33-,58-56+ |
| InChIKey | MASCIHALOPKQFK-IITUTHJXNA-N |
| Mol Weight | 1094.7 g/mol |
| Molecular Formula | C69H123NO8 |
| Exact Mass | 1093.92487 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | DEBrHj7ByXb |
|---|---|
| Name | HexCer 31:1;2O/32:6 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1093.924869917 u |
| Formula | C69H123NO8 |
| InChI | InChI=1S/C69H123NO8/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-32-33-35-37-39-41-43-45-47-49-51-53-55-57-59-65(73)70-62(61-77-69-68(76)67(75)66(74)64(60-71)78-69)63(72)58-56-54-52-50-48-46-44-42-40-38-36-34-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23,25,29,31,33,35,56,58,62-64,66-69,71-72,74-76H,3-4,6,8-10,12,14-16,18,20-22,24,26-28,30,32,34,36-55,57,59-61H2,1-2H3,(H,70,73)/b7-5-,13-11-,19-17-,25-23-,31-29-,35-33-,58-56+ |
| InChIKey | MASCIHALOPKQFK-IITUTHJXNA-N |
| Ion Polarity | P |
| 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 | CCCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCCCCC\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 |