| SpectraBase Compound ID | BHX9X6GL84m |
|---|---|
| InChI | InChI=1S/C59H101NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-24-27-31-35-39-43-47-55(64)68-48-44-40-36-32-28-25-22-23-26-30-34-38-42-46-54(63)60-51(50-69-59-58(67)57(66)56(65)53(49-61)70-59)52(62)45-41-37-33-29-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,23,26,29,34,38,41,45,51-53,56-59,61-62,65-67H,3-5,7,9-10,12,15,18-22,24-25,27-28,30-33,35-37,39-40,42-44,46-50H2,1-2H3,(H,60,63)/b8-6+,13-11-,17-16-,26-23-,29-14+,38-34-,45-41+ |
| InChIKey | RFIOZVYPHHMZHF-ONHGPMJBNA-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 | K2w50yDThIM |
|---|---|
| Name | HexCer 31:5;3O(FA 22:2) |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 983.742548446 u |
| Formula | C59H101NO10 |
| InChI | InChI=1S/C59H101NO10/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-24-27-31-35-39-43-47-55(64)68-48-44-40-36-32-28-25-22-23-26-30-34-38-42-46-54(63)60-51(50-69-59-58(67)57(66)56(65)53(49-61)70-59)52(62)45-41-37-33-29-14-12-10-8-6-4-2/h6,8,11,13-14,16-17,23,26,29,34,38,41,45,51-53,56-59,61-62,65-67H,3-5,7,9-10,12,15,18-22,24-25,27-28,30-33,35-37,39-40,42-44,46-50H2,1-2H3,(H,60,63)/b8-6+,13-11-,17-16-,26-23-,29-14+,38-34-,45-41+ |
| InChIKey | RFIOZVYPHHMZHF-ONHGPMJBNA-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 | CCCCC\C=C/C\C=C/CCCCCCCCCCCC(=O)OCCCCCCCC\C=C/C\C=C/CCC(=O)NC(COC1OC(CO)C(O)C(O)C1O)C(O)\C=C\CC\C=C\CC\C=C\CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |