| SpectraBase Compound ID | LSA20whNc7n |
|---|---|
| InChI | InChI=1S/C63H107NO10/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-33-36-39-42-45-48-51-58(68)74-61-60(70)59(69)57(52-65)73-63(61)72-53-54(55(66)49-46-43-40-37-34-24-21-18-15-12-9-6-3)64-62(71)56(67)50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23,25-27,29-30,32,46,49,54-57,59-61,63,65-67,69-70H,4-7,9-10,12-13,15,18,21-22,24,28,31,33-45,47-48,50-53H2,1-3H3,(H,64,71)/b11-8+,17-14+,19-16-,23-20+,27-25-,30-29-,32-26-,49-46? |
| InChIKey | XCXMLCBANBYHOQ-HYDOILFVNA-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 | HGBr4dq6TyL |
|---|---|
| Name | AHexCer (O-22:3)17:1;2O/18:4;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/c1-4-7-10-13-16-19-22-25-27-28-29-30-31-33-36-39-42-45-48-51-58(68)74-61-60(70)59(69)57(52-65)73-63(61)72-53-54(55(66)49-46-43-40-37-34-24-21-18-15-12-9-6-3)64-62(71)56(67)50-47-44-41-38-35-32-26-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23,25-27,29-30,32,46,49,54-57,59-61,63,65-67,69-70H,4-7,9-10,12-13,15,18,21-22,24,28,31,33-45,47-48,50-53H2,1-3H3,(H,64,71)/b11-8+,17-14+,19-16-,23-20+,27-25-,30-29-,32-26-,49-46? |
| InChIKey | XCXMLCBANBYHOQ-HYDOILFVNA-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)CCCCCCCC\C=C/C\C=C/C\C=C/CCCCC)NC(=O)C(O)CCCCCC\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 |