| SpectraBase Compound ID | AGj7TqK9vx6 |
|---|---|
| InChI | InChI=1S/C62H103NO5/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-55-62(67)68-58(53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)56-61(66)63-59(57-64)60(65)54-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-25,27,30,32,35,37-38,40,46,49,58-60,64-65H,4-6,8,11,13-14,17,20,22-23,26,28-29,31,33-34,36,39,41-45,47-48,50-57H2,1-3H3,(H,63,66)/b10-7-,12-9+,18-15+,19-16-,24-21+,27-25-,32-30-,38-35-,40-37-,49-46- |
| InChIKey | SPXPFLIZAXGEBA-ZZCQILLTNA-N |
| Mol Weight | 942.5 g/mol |
| Molecular Formula | C62H103NO5 |
| Exact Mass | 941.783625 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 | FX4GgSLXHbm |
|---|---|
| Name | Cer 22:0;2O/18:4;(3OH)(FA 22:6) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide Esterified beta-hydroxy fatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 941.783625416 u |
| Formula | C62H103NO5 |
| InChI | InChI=1S/C62H103NO5/c1-4-7-10-13-16-19-22-25-27-29-30-32-34-37-40-43-46-49-52-55-62(67)68-58(53-50-47-44-41-38-35-24-21-18-15-12-9-6-3)56-61(66)63-59(57-64)60(65)54-51-48-45-42-39-36-33-31-28-26-23-20-17-14-11-8-5-2/h7,9-10,12,15-16,18-19,21,24-25,27,30,32,35,37-38,40,46,49,58-60,64-65H,4-6,8,11,13-14,17,20,22-23,26,28-29,31,33-34,36,39,41-45,47-48,50-57H2,1-3H3,(H,63,66)/b10-7-,12-9+,18-15+,19-16-,24-21+,27-25-,32-30-,38-35-,40-37-,49-46- |
| InChIKey | SPXPFLIZAXGEBA-ZZCQILLTNA-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 | CCCCCCCCCCCCCCCCCCCC(O)C(CO)NC(=O)CC(CCCCC\C=C/C=C/C=C/C=C/CC)OC(=O)CC\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 |