| SpectraBase Compound ID | HedAKsDnkx9 |
|---|---|
| InChI | InChI=1S/C60H97NO10/c1-4-7-10-13-16-19-22-24-26-27-28-30-33-36-39-42-45-48-55(65)71-58-57(67)56(66)54(49-62)70-60(58)69-50-51(52(63)46-43-40-37-34-31-21-18-15-12-9-6-3)61-59(68)53(64)47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23-26,28-30,36,39,43,46,51-54,56-58,60,62-64,66-67H,4-6,9,12-13,15,18,21-22,27,31-35,37-38,40-42,44-45,47-50H2,1-3H3,(H,61,68)/b10-7-,11-8+,17-14+,19-16-,23-20+,26-24-,29-25-,30-28-,39-36-,46-43? |
| InChIKey | VRLKEYYLANZIMR-MJAHLZBANA-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 | 33Dzho5q2zD |
|---|---|
| Name | AHexCer (O-20:5)16:1;2O/18:4;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/c1-4-7-10-13-16-19-22-24-26-27-28-30-33-36-39-42-45-48-55(65)71-58-57(67)56(66)54(49-62)70-60(58)69-50-51(52(63)46-43-40-37-34-31-21-18-15-12-9-6-3)61-59(68)53(64)47-44-41-38-35-32-29-25-23-20-17-14-11-8-5-2/h7-8,10-11,14,16-17,19-20,23-26,28-30,36,39,43,46,51-54,56-58,60,62-64,66-67H,4-6,9,12-13,15,18,21-22,27,31-35,37-38,40-42,44-45,47-50H2,1-3H3,(H,61,68)/b10-7-,11-8+,17-14+,19-16-,23-20+,26-24-,29-25-,30-28-,39-36-,46-43? |
| InChIKey | VRLKEYYLANZIMR-MJAHLZBANA-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 | CCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)CCCCCC\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 |