| SpectraBase Compound ID | ANPKOxnWRjX |
|---|---|
| InChI | InChI=1S/C57H95NO10/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-50(61)56(65)58-48(49(60)43-40-37-34-31-28-24-21-18-15-12-9-6-3)47-66-57-55(54(64)53(63)51(46-59)67-57)68-52(62)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,22-23,25-26,30,33,36,40,43,48-51,53-55,57,59-61,63-64H,4-7,9-10,12-13,15,18,21,24,27-29,31-32,34-35,37-39,41-42,44-47H2,1-3H3,(H,58,65)/b11-8+,17-14+,19-16+,23-20-,25-22+,30-26-,36-33+,43-40? |
| InChIKey | BJXOOFWDZQDMKJ-FGLGANIANA-N |
| Mol Weight | 954.4 g/mol |
| Molecular Formula | C57H95NO10 |
| Exact Mass | 953.695598 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JzcjasIDzCP |
|---|---|
| Name | AHexCer (O-16:5)17:1;2O/18:2;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 953.695598253 u |
| Formula | C57H95NO10 |
| InChI | InChI=1S/C57H95NO10/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-50(61)56(65)58-48(49(60)43-40-37-34-31-28-24-21-18-15-12-9-6-3)47-66-57-55(54(64)53(63)51(46-59)67-57)68-52(62)45-42-39-36-33-30-26-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,22-23,25-26,30,33,36,40,43,48-51,53-55,57,59-61,63-64H,4-7,9-10,12-13,15,18,21,24,27-29,31-32,34-35,37-39,41-42,44-47H2,1-3H3,(H,58,65)/b11-8+,17-14+,19-16+,23-20-,25-22+,30-26-,36-33+,43-40? |
| InChIKey | BJXOOFWDZQDMKJ-FGLGANIANA-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+HCOO]- |
| SMILES | CCCCCCCCCCCCC=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)CCCCCCC\C=C\C=C\CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |