| SpectraBase Compound ID | AuaRzbrKgf0 |
|---|---|
| InChI | InChI=1S/C72H125NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-37-39-42-45-48-51-54-57-60-67(77)83-70-69(79)68(78)66(61-74)82-72(70)81-62-63(64(75)58-55-52-49-46-43-40-24-21-18-15-12-9-6-3)73-71(80)65(76)59-56-53-50-47-44-41-38-36-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-28,36,38,44,47,53,55-56,58,63-66,68-70,72,74-76,78-79H,4-7,9-10,12-16,18-19,21-24,29-35,37,39-43,45-46,48-52,54,57,59-62H2,1-3H3,(H,73,80)/b11-8-,20-17-,27-25+,28-26-,38-36-,47-44-,56-53-,58-55? |
| InChIKey | QAKMNPJQEVNPCJ-SSWZPIRTNA-N |
| Mol Weight | 1164.8 g/mol |
| Molecular Formula | C72H125NO10 |
| Exact Mass | 1163.930349 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JFx3s6TMQAk |
|---|---|
| Name | AHexCer (O-26:1)18:1;2O/22:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1163.930349219 u |
| Formula | C72H125NO10 |
| InChI | InChI=1S/C72H125NO10/c1-4-7-10-13-16-19-22-25-27-29-31-32-33-34-35-37-39-42-45-48-51-54-57-60-67(77)83-70-69(79)68(78)66(61-74)82-72(70)81-62-63(64(75)58-55-52-49-46-43-40-24-21-18-15-12-9-6-3)73-71(80)65(76)59-56-53-50-47-44-41-38-36-30-28-26-23-20-17-14-11-8-5-2/h8,11,17,20,25-28,36,38,44,47,53,55-56,58,63-66,68-70,72,74-76,78-79H,4-7,9-10,12-16,18-19,21-24,29-35,37,39-43,45-46,48-52,54,57,59-62H2,1-3H3,(H,73,80)/b11-8-,20-17-,27-25+,28-26-,38-36-,47-44-,56-53-,58-55? |
| InChIKey | QAKMNPJQEVNPCJ-SSWZPIRTNA-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 | CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCCCCCCCC\C=C\CCCCCCCC)NC(=O)C(O)C\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 |