| SpectraBase Compound ID | 9rFm6qofrGV |
|---|---|
| InChI | InChI=1S/C64H107NO10/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-36-39-42-45-48-51-57(68)63(72)65-55(56(67)50-47-44-41-38-35-21-18-15-12-9-6-3)54-73-64-62(61(71)60(70)58(53-66)74-64)75-59(69)52-49-46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,30-32,34,36,39-40,43,47,50,55-58,60-62,64,66-68,70-71H,4-15,18,21-23,28-29,33,35,37-38,41-42,44-46,48-49,51-54H2,1-3H3,(H,65,72)/b19-16-,20-17-,26-24-,27-25-,31-30-,34-32-,39-36-,43-40-,50-47? |
| InChIKey | NQKOJOJFIOWMQC-PDSMDFNHNA-N |
| Mol Weight | 1050.6 g/mol |
| Molecular Formula | C64H107NO10 |
| Exact Mass | 1049.789499 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4QG0FfHGabw |
|---|---|
| Name | AHexCer (O-20:4)16:1;2O/22:4;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1049.789498639 u |
| Formula | C64H107NO10 |
| InChI | InChI=1S/C64H107NO10/c1-4-7-10-13-16-19-22-24-26-28-30-31-33-36-39-42-45-48-51-57(68)63(72)65-55(56(67)50-47-44-41-38-35-21-18-15-12-9-6-3)54-73-64-62(61(71)60(70)58(53-66)74-64)75-59(69)52-49-46-43-40-37-34-32-29-27-25-23-20-17-14-11-8-5-2/h16-17,19-20,24-27,30-32,34,36,39-40,43,47,50,55-58,60-62,64,66-68,70-71H,4-15,18,21-23,28-29,33,35,37-38,41-42,44-46,48-49,51-54H2,1-3H3,(H,65,72)/b19-16-,20-17-,26-24-,27-25-,31-30-,34-32-,39-36-,43-40-,50-47? |
| InChIKey | NQKOJOJFIOWMQC-PDSMDFNHNA-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 | CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC)NC(=O)C(O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |