| SpectraBase Compound ID | 9qYM2QEzBqb |
|---|---|
| InChI | InChI=1S/C44H87NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-10-8-6-4-2/h20-21,40-43,46-49H,3-19,22-39H2,1-2H3,(H,45,50)/b21-20- |
| InChIKey | DOLHSAFSDQNEJC-MRCUWXFGNA-N |
| Mol Weight | 710.2 g/mol |
| Molecular Formula | C44H87NO5 |
| Exact Mass | 709.658425 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 7OcE1Ce9lNx |
|---|---|
| Name | Cer 12:0;3O/32:1;(2OH) |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide alpha-hydroxy fatty acid-phytospingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 709.658424900 u |
| Formula | C44H87NO5 |
| InChI | InChI=1S/C44H87NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-42(48)44(50)45-40(39-46)43(49)41(47)37-35-33-10-8-6-4-2/h20-21,40-43,46-49H,3-19,22-39H2,1-2H3,(H,45,50)/b21-20- |
| InChIKey | DOLHSAFSDQNEJC-MRCUWXFGNA-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 | CCCCCCCCCCCCCC\C=C/CCCCCCCCCCCCCCC(O)C(=O)NC(CO)C(O)C(O)CCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |