| SpectraBase Compound ID | qkjC9xFmW7 |
|---|---|
| InChI | InChI=1S/C60H99NO10/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-55(65)71-58-57(67)56(66)54(49-62)70-60(58)69-50-51(52(63)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)61-59(68)53(64)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,13-14,16-17,19-20,22-23,26,29,32,35,43,46,51-54,56-58,60,62-64,66-67H,4-6,9,12,15,18,21,24-25,27-28,30-31,33-34,36-42,44-45,47-50H2,1-3H3,(H,61,68)/b10-7+,11-8+,16-13+,17-14+,22-19+,23-20-,29-26-,35-32+,46-43? |
| InChIKey | PTZCJEVIGWKTPJ-MTKWYNNXNA-N |
| Mol Weight | 994.4 g/mol |
| Molecular Formula | C60H99NO10 |
| Exact Mass | 993.726898 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8kZOxlXhFlM |
|---|---|
| Name | AHexCer (O-18:3)18:1;2O/18:5;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 993.726898382 u |
| Formula | C60H99NO10 |
| InChI | InChI=1S/C60H99NO10/c1-4-7-10-13-16-19-22-25-27-30-33-36-39-42-45-48-55(65)71-58-57(67)56(66)54(49-62)70-60(58)69-50-51(52(63)46-43-40-37-34-31-28-24-21-18-15-12-9-6-3)61-59(68)53(64)47-44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h7-8,10-11,13-14,16-17,19-20,22-23,26,29,32,35,43,46,51-54,56-58,60,62-64,66-67H,4-6,9,12,15,18,21,24-25,27-28,30-31,33-34,36-42,44-45,47-50H2,1-3H3,(H,61,68)/b10-7+,11-8+,16-13+,17-14+,22-19+,23-20-,29-26-,35-32+,46-43? |
| InChIKey | PTZCJEVIGWKTPJ-MTKWYNNXNA-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)CCCCCCCCC\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 |