| SpectraBase Compound ID | 3oYxkxizmGq |
|---|---|
| InChI | InChI=1S/C64H111NO10/c1-4-7-10-13-16-19-22-24-26-28-29-30-32-34-37-40-43-46-49-52-59(69)75-62-61(71)60(70)58(53-66)74-64(62)73-54-55(56(67)50-47-44-41-38-35-21-18-15-12-9-6-3)65-63(72)57(68)51-48-45-42-39-36-33-31-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,29-30,34,37,43,46-47,50,55-58,60-62,64,66-68,70-71H,4-6,8-9,11-15,17-18,20-23,25,27-28,31-33,35-36,38-42,44-45,48-49,51-54H2,1-3H3,(H,65,72)/b10-7-,19-16-,26-24-,30-29-,37-34-,46-43-,50-47? |
| InChIKey | MYCGSQKWAUOMAA-BPYGPPJMNA-N |
| Mol Weight | 1054.6 g/mol |
| Molecular Formula | C64H111NO10 |
| Exact Mass | 1053.820799 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HOFlRVuOFCa |
|---|---|
| Name | AHexCer (O-22:6)16:1;2O/20:0;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1053.820798768 u |
| Formula | C64H111NO10 |
| InChI | InChI=1S/C64H111NO10/c1-4-7-10-13-16-19-22-24-26-28-29-30-32-34-37-40-43-46-49-52-59(69)75-62-61(71)60(70)58(53-66)74-64(62)73-54-55(56(67)50-47-44-41-38-35-21-18-15-12-9-6-3)65-63(72)57(68)51-48-45-42-39-36-33-31-27-25-23-20-17-14-11-8-5-2/h7,10,16,19,24,26,29-30,34,37,43,46-47,50,55-58,60-62,64,66-68,70-71H,4-6,8-9,11-15,17-18,20-23,25,27-28,31-33,35-36,38-42,44-45,48-49,51-54H2,1-3H3,(H,65,72)/b10-7-,19-16-,26-24-,30-29-,37-34-,46-43-,50-47? |
| InChIKey | MYCGSQKWAUOMAA-BPYGPPJMNA-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 | CCCCCCCCCCCCCCCCCCC(O)C(=O)NC(COC1OC(CO)C(O)C(O)C1OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)C(O)C=CCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |