| SpectraBase Compound ID | 2vjNSNE53qN |
|---|---|
| InChI | InChI=1S/C61H105NO10/c1-4-7-10-13-16-19-22-25-27-29-30-33-36-39-42-45-48-54(65)60(69)62-52(53(64)47-44-41-38-35-32-24-21-18-15-12-9-6-3)51-70-61-59(58(68)57(67)55(50-63)71-61)72-56(66)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23,25,27,30,33,44,47,52-55,57-59,61,63-65,67-68H,4-7,9-10,12-13,15,18,21-22,24,26,28-29,31-32,34-43,45-46,48-51H2,1-3H3,(H,62,69)/b11-8+,17-14+,19-16-,23-20+,27-25-,33-30-,47-44? |
| InChIKey | BGBNRWYHQFQKDA-HNFYALKUNA-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 | yAwP2AAukb |
|---|---|
| Name | AHexCer (O-18:3)17:1;2O/20:3;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/c1-4-7-10-13-16-19-22-25-27-29-30-33-36-39-42-45-48-54(65)60(69)62-52(53(64)47-44-41-38-35-32-24-21-18-15-12-9-6-3)51-70-61-59(58(68)57(67)55(50-63)71-61)72-56(66)49-46-43-40-37-34-31-28-26-23-20-17-14-11-8-5-2/h8,11,14,16-17,19-20,23,25,27,30,33,44,47,52-55,57-59,61,63-65,67-68H,4-7,9-10,12-13,15,18,21-22,24,26,28-29,31-32,34-43,45-46,48-51H2,1-3H3,(H,62,69)/b11-8+,17-14+,19-16-,23-20+,27-25-,33-30-,47-44? |
| InChIKey | BGBNRWYHQFQKDA-HNFYALKUNA-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 | CCCCCCCCCCCCC=CC(O)C(COC1OC(CO)C(O)C(O)C1OC(=O)CCCCCCCCC\C=C\C=C\C=C\CC)NC(=O)C(O)CCCCC\C=C/C\C=C/C\C=C/CCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |