| SpectraBase Compound ID | G9Lq8FmkAM4 |
|---|---|
| InChI | InChI=1S/C74H131NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-41-44-47-50-53-56-59-62-69(79)85-72-71(81)70(80)68(63-76)84-74(72)83-64-65(66(77)60-57-54-51-48-45-42-24-21-18-15-12-9-6-3)75-73(82)67(78)61-58-55-52-49-46-43-40-28-26-23-20-17-14-11-8-5-2/h8,11,14,17,20,23,26,28,40,43,46,49,57,60,65-68,70-72,74,76-78,80-81H,4-7,9-10,12-13,15-16,18-19,21-22,24-25,27,29-39,41-42,44-45,47-48,50-56,58-59,61-64H2,1-3H3,(H,75,82)/b11-8-,17-14+,23-20+,28-26-,43-40+,49-46+,60-57? |
| InChIKey | HQKZFGKUMGKGIQ-YHVUUFCONA-N |
| Mol Weight | 1194.9 g/mol |
| Molecular Formula | C74H131NO10 |
| Exact Mass | 1193.977299 g/mol |
Mass Spectrum (LC)
Subscribe to view the full spectrum.
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | 6gtxaCI90yC |
|---|---|
| Name | AHexCer (O-30:0)18:1;2O/20:6;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1193.977299412 u |
| Formula | C74H131NO10 |
| InChI | InChI=1S/C74H131NO10/c1-4-7-10-13-16-19-22-25-27-29-30-31-32-33-34-35-36-37-38-39-41-44-47-50-53-56-59-62-69(79)85-72-71(81)70(80)68(63-76)84-74(72)83-64-65(66(77)60-57-54-51-48-45-42-24-21-18-15-12-9-6-3)75-73(82)67(78)61-58-55-52-49-46-43-40-28-26-23-20-17-14-11-8-5-2/h8,11,14,17,20,23,26,28,40,43,46,49,57,60,65-68,70-72,74,76-78,80-81H,4-7,9-10,12-13,15-16,18-19,21-22,24-25,27,29-39,41-42,44-45,47-48,50-56,58-59,61-64H2,1-3H3,(H,75,82)/b11-8-,17-14+,23-20+,28-26-,43-40+,49-46+,60-57? |
| InChIKey | HQKZFGKUMGKGIQ-YHVUUFCONA-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 | CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC1C(O)C(O)C(CO)OC1OCC(NC(=O)C(O)CCCC\C=C\C=C\C=C/C=C/C=C/C=C\CC)C(O)C=CCCCCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |