| SpectraBase Compound ID | 6m8HupM0pyl |
|---|---|
| InChI | InChI=1S/C45H89NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-43(49)45(51)46-41(40-47)44(50)42(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h22-23,41-44,47-50H,3-21,24-40H2,1-2H3,(H,46,51)/b23-22- |
| InChIKey | JFIBWWYLFNYORM-FCQUAONHNA-N |
| Mol Weight | 724.2 g/mol |
| Molecular Formula | C45H89NO5 |
| Exact Mass | 723.674075 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7hbOQA3hw1g |
|---|---|
| Name | Cer 22:0;3O/23:1;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 723.674074965 u |
| Formula | C45H89NO5 |
| InChI | InChI=1S/C45H89NO5/c1-3-5-7-9-11-13-15-17-19-21-22-23-25-27-29-31-33-35-37-39-43(49)45(51)46-41(40-47)44(50)42(48)38-36-34-32-30-28-26-24-20-18-16-14-12-10-8-6-4-2/h22-23,41-44,47-50H,3-21,24-40H2,1-2H3,(H,46,51)/b23-22- |
| InChIKey | JFIBWWYLFNYORM-FCQUAONHNA-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+HCOO]- |
| SMILES | CCCCCCCCCCCCCCCCCCC(O)C(O)C(CO)NC(=O)C(O)CCCCCCCC\C=C/CCCCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |