| SpectraBase Compound ID | JxgxLzYAgtZ |
|---|---|
| InChI | InChI=1S/C63H101NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-63(67)64-61(60-65)62(66)58-56-54-52-50-48-46-44-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43,45,49,51,56,58,61-62,65-66H,3-4,6,8-10,12,14-16,18,20-21,24,27,30,33,36,39,42,44,46-48,50,52-55,57,59-60H2,1-2H3,(H,64,67)/b7-5-,13-11-,19-17-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,45-43-,51-49-,58-56+ |
| InChIKey | FZYAWSFKOUYSAK-OIRBTIKSNA-N |
| Mol Weight | 920.5 g/mol |
| Molecular Formula | C63H101NO3 |
| Exact Mass | 919.778146 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 | CAiQO3Lidev |
|---|---|
| Name | Cer 21:1;2O/42:12 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 919.778146113 u |
| Formula | C63H101NO3 |
| InChI | InChI=1S/C63H101NO3/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-45-47-49-51-53-55-57-59-63(67)64-61(60-65)62(66)58-56-54-52-50-48-46-44-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,22-23,25-26,28-29,31-32,34-35,37-38,40-41,43,45,49,51,56,58,61-62,65-66H,3-4,6,8-10,12,14-16,18,20-21,24,27,30,33,36,39,42,44,46-48,50,52-55,57,59-60H2,1-2H3,(H,64,67)/b7-5-,13-11-,19-17-,23-22-,26-25-,29-28-,32-31-,35-34-,38-37-,41-40-,45-43-,51-49-,58-56+ |
| InChIKey | FZYAWSFKOUYSAK-OIRBTIKSNA-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 | CCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCC\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/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |