| SpectraBase Compound ID | 75Uk2B8s0O7 |
|---|---|
| InChI | InChI=1S/C67H115NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-40-43-46-49-52-55-62(72)78-65-64(74)63(73)61(56-69)77-67(65)76-57-58(59(70)53-50-47-44-41-38-23-20-17-14-11-8-5-2)68-66(75)60(71)54-51-48-45-42-39-24-21-18-15-12-9-6-3/h7,10,16,19,25-26,28-29,31-32,39,42,48,50-51,53,58-61,63-65,67,69-71,73-74H,4-6,8-9,11-15,17-18,20-24,27,30,33-38,40-41,43-47,49,52,54-57H2,1-3H3,(H,68,75)/b10-7-,19-16-,26-25-,29-28-,32-31-,42-39-,51-48+,53-50? |
| InChIKey | BJODJEFETDVRKH-UYUADJJLNA-N |
| Mol Weight | 1094.7 g/mol |
| Molecular Formula | C67H115NO10 |
| Exact Mass | 1093.852099 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | L3zlYhFnytE |
|---|---|
| Name | AHexCer (O-28:5)17:1;2O/16:2;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1093.852098897 u |
| Formula | C67H115NO10 |
| InChI | InChI=1S/C67H115NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-32-33-34-35-36-37-40-43-46-49-52-55-62(72)78-65-64(74)63(73)61(56-69)77-67(65)76-57-58(59(70)53-50-47-44-41-38-23-20-17-14-11-8-5-2)68-66(75)60(71)54-51-48-45-42-39-24-21-18-15-12-9-6-3/h7,10,16,19,25-26,28-29,31-32,39,42,48,50-51,53,58-61,63-65,67,69-71,73-74H,4-6,8-9,11-15,17-18,20-24,27,30,33-38,40-41,43-47,49,52,54-57H2,1-3H3,(H,68,75)/b10-7-,19-16-,26-25-,29-28-,32-31-,42-39-,51-48+,53-50? |
| InChIKey | BJODJEFETDVRKH-UYUADJJLNA-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 | CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)C\C=C\C\C=C/CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |