| SpectraBase Compound ID | ALxM9c1Ny6F |
|---|---|
| InChI | InChI=1S/C64H105NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-36-39-42-45-48-51-57(68)63(72)65-55(56(67)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2)54-73-64-62(61(71)60(70)58(53-66)74-64)75-59(69)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3/h9,12,15-16,18-19,21,24-26,28-29,31,33-34,37,40,43,47,50,55-58,60-62,64,66-68,70-71H,4-8,10-11,13-14,17,20,22-23,27,30,32,35-36,38-39,41-42,44-46,48-49,51-54H2,1-3H3,(H,65,72)/b12-9+,18-15+,19-16-,24-21-,26-25-,29-28-,34-31-,37-33-,43-40+,50-47? |
| InChIKey | QKYWZOJGZSTUEE-RQTHKGFTNA-N |
| Mol Weight | 1048.5 g/mol |
| Molecular Formula | C64H105NO10 |
| Exact Mass | 1047.773849 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Hzz2s9ipVSd |
|---|---|
| Name | AHexCer (O-16:5)18:1;2O/24:4;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1047.773848575 u |
| Formula | C64H105NO10 |
| InChI | InChI=1S/C64H105NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-36-39-42-45-48-51-57(68)63(72)65-55(56(67)50-47-44-41-38-35-32-23-20-17-14-11-8-5-2)54-73-64-62(61(71)60(70)58(53-66)74-64)75-59(69)52-49-46-43-40-37-33-24-21-18-15-12-9-6-3/h9,12,15-16,18-19,21,24-26,28-29,31,33-34,37,40,43,47,50,55-58,60-62,64,66-68,70-71H,4-8,10-11,13-14,17,20,22-23,27,30,32,35-36,38-39,41-42,44-46,48-49,51-54H2,1-3H3,(H,65,72)/b12-9+,18-15+,19-16-,24-21-,26-25-,29-28-,34-31-,37-33-,43-40+,50-47? |
| InChIKey | QKYWZOJGZSTUEE-RQTHKGFTNA-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 | CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCC\C=C\C=C/C=C\C=C\C=C\CC)NC(=O)C(O)CCCCCC\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 |