| SpectraBase Compound ID | HFopBmR2LII |
|---|---|
| InChI | InChI=1S/C62H97NO8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-58(66)63-55(56(65)51-49-47-45-10-8-6-4-2)54-70-62-61(69)60(68)59(67)57(53-64)71-62/h5,7-8,10-12,14-15,17-18,20-21,23-24,26-27,29-30,32-33,35-36,38-39,49,51,55-57,59-62,64-65,67-69H,3-4,6,9,13,16,19,22,25,28,31,34,37,40-48,50,52-54H2,1-2H3,(H,63,66)/b7-5-,10-8+,12-11-,15-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,51-49+ |
| InChIKey | QTUHNRHYHUSZQH-IOBAJMEINA-N |
| Mol Weight | 984.5 g/mol |
| Molecular Formula | C62H97NO8 |
| Exact Mass | 983.721419 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | B6qp9YqN2pj |
|---|---|
| Name | HexCer 12:2;2O/44:11 |
| Classification | Sphingolipids [SP] |
| Comments | Hexosylceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 983.721419079 u |
| Formula | C62H97NO8 |
| InChI | InChI=1S/C62H97NO8/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-46-48-50-52-58(66)63-55(56(65)51-49-47-45-10-8-6-4-2)54-70-62-61(69)60(68)59(67)57(53-64)71-62/h5,7-8,10-12,14-15,17-18,20-21,23-24,26-27,29-30,32-33,35-36,38-39,49,51,55-57,59-62,64-65,67-69H,3-4,6,9,13,16,19,22,25,28,31,34,37,40-48,50,52-54H2,1-2H3,(H,63,66)/b7-5-,10-8+,12-11-,15-14-,18-17-,21-20-,24-23-,27-26-,30-29-,33-32-,36-35-,39-38-,51-49+ |
| InChIKey | QTUHNRHYHUSZQH-IOBAJMEINA-N |
| Ion Polarity | P |
| 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+H]+ |
| SMILES | CCC\C=C\CC\C=C\C(O)C(COC1OC(CO)C(O)C(O)C1O)NC(=O)CCCCCCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\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 |