| SpectraBase Compound ID | J6aqLMVUqjC |
|---|---|
| InChI | InChI=1S/C59H101NO10/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-54(64)70-57-56(66)55(65)53(48-61)69-59(57)68-49-50(51(62)45-42-39-36-33-30-21-18-15-12-9-6-3)60-58(67)52(63)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,27,29,31,34-35,38,42,45,50-53,55-57,59,61-63,65-66H,4-6,8-9,11-15,17-18,20-23,26,28,30,32-33,36-37,39-41,43-44,46-49H2,1-3H3,(H,60,67)/b10-7-,19-16-,25-24-,29-27-,34-31-,38-35-,45-42? |
| InChIKey | IFHCIVZIQPBBOX-JUPNTEAMNA-N |
| Mol Weight | 984.5 g/mol |
| Molecular Formula | C59H101NO10 |
| Exact Mass | 983.742548 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8VCZMjsy5G5 |
|---|---|
| Name | AHexCer (O-20:5)16:1;2O/17:1;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 983.742548446 u |
| Formula | C59H101NO10 |
| InChI | InChI=1S/C59H101NO10/c1-4-7-10-13-16-19-22-24-25-26-27-29-32-35-38-41-44-47-54(64)70-57-56(66)55(65)53(48-61)69-59(57)68-49-50(51(62)45-42-39-36-33-30-21-18-15-12-9-6-3)60-58(67)52(63)46-43-40-37-34-31-28-23-20-17-14-11-8-5-2/h7,10,16,19,24-25,27,29,31,34-35,38,42,45,50-53,55-57,59,61-63,65-66H,4-6,8-9,11-15,17-18,20-23,26,28,30,32-33,36-37,39-41,43-44,46-49H2,1-3H3,(H,60,67)/b10-7-,19-16-,25-24-,29-27-,34-31-,38-35-,45-42? |
| InChIKey | IFHCIVZIQPBBOX-JUPNTEAMNA-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 | CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)CCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |