| SpectraBase Compound ID | AY9AVFsYTpr |
|---|---|
| InChI | InChI=1S/C57H93NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(60)48(58-56(65)50(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)47-66-57-55(54(64)53(63)51(46-59)67-57)68-52(62)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h8-9,11-12,15,17-18,20-21,24,26-27,29-30,33,36,40,43,48-51,53-55,57,59-61,63-64H,4-7,10,13-14,16,19,22-23,25,28,31-32,34-35,37-39,41-42,44-47H2,1-3H3,(H,58,65)/b11-8+,12-9+,18-15+,20-17+,24-21-,29-26+,30-27-,36-33+,43-40? |
| InChIKey | QIYSYMSMZASHDY-JZZGEPRYNA-N |
| Mol Weight | 952.4 g/mol |
| Molecular Formula | C57H93NO10 |
| Exact Mass | 951.679948 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | KAiBD3PxRom |
|---|---|
| Name | AHexCer (O-16:5)18:1;2O/17:3;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 951.679948189 u |
| Formula | C57H93NO10 |
| InChI | InChI=1S/C57H93NO10/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(60)48(58-56(65)50(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)47-66-57-55(54(64)53(63)51(46-59)67-57)68-52(62)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3/h8-9,11-12,15,17-18,20-21,24,26-27,29-30,33,36,40,43,48-51,53-55,57,59-61,63-64H,4-7,10,13-14,16,19,22-23,25,28,31-32,34-35,37-39,41-42,44-47H2,1-3H3,(H,58,65)/b11-8+,12-9+,18-15+,20-17+,24-21-,29-26+,30-27-,36-33+,43-40? |
| InChIKey | QIYSYMSMZASHDY-JZZGEPRYNA-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 | CCCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCC\C=C\C=C/C=C\C=C\C=C\CC)NC(=O)C(O)CCCCC\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 |