| SpectraBase Compound ID | 53wPtBmhHUT |
|---|---|
| InChI | InChI=1S/C74H125NO10/c1-4-7-10-13-16-19-22-24-26-28-30-31-32-33-34-35-36-38-39-41-43-46-49-52-55-58-61-67(78)73(82)75-65(66(77)60-57-54-51-48-45-21-18-15-12-9-6-3)64-83-74-72(71(81)70(80)68(63-76)84-74)85-69(79)62-59-56-53-50-47-44-42-40-37-29-27-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-27,30-31,37,40,44,47,53,56-57,60,65-68,70-72,74,76-78,80-81H,4-7,9-10,12-15,18,21-23,28-29,32-36,38-39,41-43,45-46,48-52,54-55,58-59,61-64H2,1-3H3,(H,75,82)/b11-8-,19-16-,20-17-,26-24-,27-25-,31-30-,40-37-,47-44-,56-53-,60-57? |
| InChIKey | SFMBQXGQPCIURR-LDLVMVDYNA-N |
| Mol Weight | 1188.8 g/mol |
| Molecular Formula | C74H125NO10 |
| Exact Mass | 1187.930349 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 5d24gwKEGst |
|---|---|
| Name | AHexCer (O-22:6)16:1;2O/30:3;O |
| Classification | Sphingolipids [SP] |
| Comments | Acylhexosylceramide |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 1187.930349219 u |
| Formula | C74H125NO10 |
| InChI | InChI=1S/C74H125NO10/c1-4-7-10-13-16-19-22-24-26-28-30-31-32-33-34-35-36-38-39-41-43-46-49-52-55-58-61-67(78)73(82)75-65(66(77)60-57-54-51-48-45-21-18-15-12-9-6-3)64-83-74-72(71(81)70(80)68(63-76)84-74)85-69(79)62-59-56-53-50-47-44-42-40-37-29-27-25-23-20-17-14-11-8-5-2/h8,11,16-17,19-20,24-27,30-31,37,40,44,47,53,56-57,60,65-68,70-72,74,76-78,80-81H,4-7,9-10,12-15,18,21-23,28-29,32-36,38-39,41-43,45-46,48-52,54-55,58-59,61-64H2,1-3H3,(H,75,82)/b11-8-,19-16-,20-17-,26-24-,27-25-,31-30-,40-37-,47-44-,56-53-,60-57? |
| InChIKey | SFMBQXGQPCIURR-LDLVMVDYNA-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)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC)NC(=O)C(O)CCCCCCCCCCCCCCC\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 |