| SpectraBase Compound ID | 5ErYtWyUID2 |
|---|---|
| InChI | InChI=1S/C59H99NO10/c1-4-7-10-13-16-19-22-24-26-27-28-31-34-37-40-43-46-52(63)58(67)60-50(51(62)45-42-39-36-33-30-21-18-15-12-9-6-3)49-68-59-57(56(66)55(65)53(48-61)69-59)70-54(64)47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,24,26-29,31-32,34,42,45,50-53,55-57,59,61-63,65-66H,4-6,8-9,11-12,14-15,17-18,20-21,23,25,30,33,35-41,43-44,46-49H2,1-3H3,(H,60,67)/b10-7-,16-13+,22-19+,26-24-,28-27+,32-29-,34-31+,45-42? |
| InChIKey | KSJCAEYOQJTOMI-GHXKDUBINA-N |
| Mol Weight | 982.4 g/mol |
| Molecular Formula | C59H99NO10 |
| Exact Mass | 981.726898 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | AzuU9vu8RXT |
|---|---|
| Name | AHexCer (O-17:1)16:1;2O/20:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 981.726898382 u |
| Formula | C59H99NO10 |
| InChI | InChI=1S/C59H99NO10/c1-4-7-10-13-16-19-22-24-26-27-28-31-34-37-40-43-46-52(63)58(67)60-50(51(62)45-42-39-36-33-30-21-18-15-12-9-6-3)49-68-59-57(56(66)55(65)53(48-61)69-59)70-54(64)47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h7,10,13,16,19,22,24,26-29,31-32,34,42,45,50-53,55-57,59,61-63,65-66H,4-6,8-9,11-12,14-15,17-18,20-21,23,25,30,33,35-41,43-44,46-49H2,1-3H3,(H,60,67)/b10-7-,16-13+,22-19+,26-24-,28-27+,32-29-,34-31+,45-42? |
| InChIKey | KSJCAEYOQJTOMI-GHXKDUBINA-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 | CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCC\C=C/CCCCCCCCC)NC(=O)C(O)CCCC\C=C\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 |