| SpectraBase Compound ID | 69BqM87fqWK |
|---|---|
| InChI | InChI=1S/C63H107NO10/c1-4-7-10-13-16-19-22-25-27-28-29-31-32-35-38-41-44-47-50-56(67)62(71)64-54(55(66)49-46-43-40-37-34-24-21-18-15-12-9-6-3)53-72-63-61(60(70)59(69)57(52-65)73-63)74-58(68)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25,27,29,31,35,38,44,46-47,49,54-57,59-61,63,65-67,69-70H,4-6,8-9,11-15,17-18,21-22,24,26,28,30,32-34,36-37,39-43,45,48,50-53H2,1-3H3,(H,64,71)/b10-7-,19-16-,23-20-,27-25-,31-29-,38-35-,47-44-,49-46? |
| InChIKey | JNXVHYJQRXAOPR-ZTYIUURSNA-N |
| Mol Weight | 1038.5 g/mol |
| Molecular Formula | C63H107NO10 |
| Exact Mass | 1037.789499 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AFRy5lfSkpX |
|---|---|
| Name | AHexCer (O-18:1)17:1;2O/22:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1037.789498639 u |
| Formula | C63H107NO10 |
| InChI | InChI=1S/C63H107NO10/c1-4-7-10-13-16-19-22-25-27-28-29-31-32-35-38-41-44-47-50-56(67)62(71)64-54(55(66)49-46-43-40-37-34-24-21-18-15-12-9-6-3)53-72-63-61(60(70)59(69)57(52-65)73-63)74-58(68)51-48-45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h7,10,16,19-20,23,25,27,29,31,35,38,44,46-47,49,54-57,59-61,63,65-67,69-70H,4-6,8-9,11-15,17-18,21-22,24,26,28,30,32-34,36-37,39-43,45,48,50-53H2,1-3H3,(H,64,71)/b10-7-,19-16-,23-20-,27-25-,31-29-,38-35-,47-44-,49-46? |
| InChIKey | JNXVHYJQRXAOPR-ZTYIUURSNA-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 | CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCC\C=C/CCCCCC)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 |