| SpectraBase Compound ID | 3NnAgp9KfQV |
|---|---|
| InChI | InChI=1S/C61H99NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-37-40-43-46-49-56(66)72-59-58(68)57(67)55(50-63)71-61(59)70-51-52(53(64)47-44-41-38-35-32-23-20-17-14-11-8-5-2)62-60(69)54(65)48-45-42-39-36-33-24-21-18-15-12-9-6-3/h7,9-10,12,15-16,18-19,21,24-26,28-29,31,34,40,43-44,47,52-55,57-59,61,63-65,67-68H,4-6,8,11,13-14,17,20,22-23,27,30,32-33,35-39,41-42,45-46,48-51H2,1-3H3,(H,62,69)/b10-7-,12-9+,18-15+,19-16-,24-21-,26-25-,29-28-,34-31-,43-40-,47-44? |
| InChIKey | LBQWUWDXFYNSRM-YWFACGLXNA-N |
| Mol Weight | 1006.5 g/mol |
| Molecular Formula | C61H99NO10 |
| Exact Mass | 1005.726898 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4IphLGbO0tn |
|---|---|
| Name | AHexCer (O-22:6)17:1;2O/16:3;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1005.726898382 u |
| Formula | C61H99NO10 |
| InChI | InChI=1S/C61H99NO10/c1-4-7-10-13-16-19-22-25-26-27-28-29-30-31-34-37-40-43-46-49-56(66)72-59-58(68)57(67)55(50-63)71-61(59)70-51-52(53(64)47-44-41-38-35-32-23-20-17-14-11-8-5-2)62-60(69)54(65)48-45-42-39-36-33-24-21-18-15-12-9-6-3/h7,9-10,12,15-16,18-19,21,24-26,28-29,31,34,40,43-44,47,52-55,57-59,61,63-65,67-68H,4-6,8,11,13-14,17,20,22-23,27,30,32-33,35-39,41-42,45-46,48-51H2,1-3H3,(H,62,69)/b10-7-,12-9+,18-15+,19-16-,24-21-,26-25-,29-28-,34-31-,43-40-,47-44? |
| InChIKey | LBQWUWDXFYNSRM-YWFACGLXNA-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)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)CCCCCC\C=C/C=C/C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |