| SpectraBase Compound ID | JHgLNj9VetE |
|---|---|
| InChI | InChI=1S/C61H105NO10/c1-4-7-10-13-16-19-22-25-26-27-28-31-34-37-40-43-46-49-56(66)72-59-58(68)57(67)55(50-63)71-61(59)70-51-52(53(64)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2)62-60(69)54(65)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h7,10,16,19,25-26,28,31,33,36-37,40,44,47,52-55,57-59,61,63-65,67-68H,4-6,8-9,11-15,17-18,20-24,27,29-30,32,34-35,38-39,41-43,45-46,48-51H2,1-3H3,(H,62,69)/b10-7-,19-16-,26-25-,31-28-,36-33-,40-37-,47-44? |
| InChIKey | VQZTYIAWCRVNLR-GELPSGOSNA-N |
| Mol Weight | 1012.5 g/mol |
| Molecular Formula | C61H105NO10 |
| Exact Mass | 1011.773849 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5wMyIlN47sE |
|---|---|
| Name | AHexCer (O-20:5)18:1;2O/17:1;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1011.773848575 u |
| Formula | C61H105NO10 |
| InChI | InChI=1S/C61H105NO10/c1-4-7-10-13-16-19-22-25-26-27-28-31-34-37-40-43-46-49-56(66)72-59-58(68)57(67)55(50-63)71-61(59)70-51-52(53(64)47-44-41-38-35-32-29-23-20-17-14-11-8-5-2)62-60(69)54(65)48-45-42-39-36-33-30-24-21-18-15-12-9-6-3/h7,10,16,19,25-26,28,31,33,36-37,40,44,47,52-55,57-59,61,63-65,67-68H,4-6,8-9,11-15,17-18,20-24,27,29-30,32,34-35,38-39,41-43,45-46,48-51H2,1-3H3,(H,62,69)/b10-7-,19-16-,26-25-,31-28-,36-33-,40-37-,47-44? |
| InChIKey | VQZTYIAWCRVNLR-GELPSGOSNA-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 | CCCCCCCCCCCCCC=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)CCCC\C=C/CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |