| SpectraBase Compound ID | 4Jyos23eh2E |
|---|---|
| InChI | InChI=1S/C60H97NO10/c1-4-7-10-13-16-19-22-24-25-26-27-28-30-32-35-38-41-44-47-53(64)59(68)61-51(52(63)46-43-40-37-34-31-21-18-15-12-9-6-3)50-69-60-58(57(67)56(66)54(49-62)70-60)71-55(65)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23-25,27-29,32-33,35,43,46,51-54,56-58,60,62-64,66-67H,4-6,9,12-13,15,18,21-22,26,30-31,34,36-42,44-45,47-50H2,1-3H3,(H,61,68)/b10-7-,11-8+,17-14+,19-16-,23-20-,25-24-,28-27-,33-29-,35-32-,46-43? |
| InChIKey | OKTCMJBZOYVKAV-JMGIDSIVNA-N |
| Mol Weight | 992.4 g/mol |
| Molecular Formula | C60H97NO10 |
| Exact Mass | 991.711248 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 8P2eBRgfy2l |
|---|---|
| Name | AHexCer (O-16:4)16:1;2O/22:5;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 991.711248317 u |
| Formula | C60H97NO10 |
| InChI | InChI=1S/C60H97NO10/c1-4-7-10-13-16-19-22-24-25-26-27-28-30-32-35-38-41-44-47-53(64)59(68)61-51(52(63)46-43-40-37-34-31-21-18-15-12-9-6-3)50-69-60-58(57(67)56(66)54(49-62)70-60)71-55(65)48-45-42-39-36-33-29-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23-25,27-29,32-33,35,43,46,51-54,56-58,60,62-64,66-67H,4-6,9,12-13,15,18,21-22,26,30-31,34,36-42,44-45,47-50H2,1-3H3,(H,61,68)/b10-7-,11-8+,17-14+,19-16-,23-20-,25-24-,28-27-,33-29-,35-32-,46-43? |
| InChIKey | OKTCMJBZOYVKAV-JMGIDSIVNA-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/C=C\C=C\C=C\CC)NC(=O)C(O)CCCC\C=C/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 |