| SpectraBase Compound ID | 2Vi967hzgEC |
|---|---|
| InChI | InChI=1S/C58H91NO10/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-51(62)57(66)59-49(50(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-67-58-56(55(65)54(64)52(47-60)68-58)69-53(63)46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7,9-10,12-13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,37,41,44,49-52,54-56,58,60-62,64-65H,4-6,8,11,14,17,20,23,26,29,32,35-36,38-40,42-43,45-48H2,1-3H3,(H,59,66)/b10-7+,12-9+,16-13+,18-15+,22-19-,24-21-,28-25-,31-27-,33-30+,37-34+,44-41? |
| InChIKey | RGHMJEXZBHRLQR-UCGDQVDBNA-N |
| Mol Weight | 962.4 g/mol |
| Molecular Formula | C58H91NO10 |
| Exact Mass | 961.664298 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | E5umfFouYlK |
|---|---|
| Name | AHexCer (O-16:5)18:1;2O/18:5;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 961.664298124 u |
| Formula | C58H91NO10 |
| InChI | InChI=1S/C58H91NO10/c1-4-7-10-13-16-19-22-25-28-30-33-36-39-42-45-51(62)57(66)59-49(50(61)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2)48-67-58-56(55(65)54(64)52(47-60)68-58)69-53(63)46-43-40-37-34-31-27-24-21-18-15-12-9-6-3/h7,9-10,12-13,15-16,18-19,21-22,24-25,27-28,30-31,33-34,37,41,44,49-52,54-56,58,60-62,64-65H,4-6,8,11,14,17,20,23,26,29,32,35-36,38-40,42-43,45-48H2,1-3H3,(H,59,66)/b10-7+,12-9+,16-13+,18-15+,22-19-,24-21-,28-25-,31-27-,33-30+,37-34+,44-41? |
| InChIKey | RGHMJEXZBHRLQR-UCGDQVDBNA-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 | 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)CCCC\C=C\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 |