| SpectraBase Compound ID | 6xPwoxLoJT0 |
|---|---|
| InChI | InChI=1S/C44H87NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-10-8-6-4-2/h16-17,42-43,46-47H,3-15,18-41H2,1-2H3,(H,45,48)/b17-16- |
| InChIKey | VNNIYLLKJDYUNA-MSUUIHNZNA-N |
| Mol Weight | 678.2 g/mol |
| Molecular Formula | C44H87NO3 |
| Exact Mass | 677.668596 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | JUwY12HaCo1 |
|---|---|
| Name | Cer 12:0;2O/32:1 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-dihydrosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 677.668595662 u |
| Formula | C44H87NO3 |
| InChI | InChI=1S/C44H87NO3/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-34-36-38-40-44(48)45-42(41-46)43(47)39-37-35-33-10-8-6-4-2/h16-17,42-43,46-47H,3-15,18-41H2,1-2H3,(H,45,48)/b17-16- |
| InChIKey | VNNIYLLKJDYUNA-MSUUIHNZNA-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 | CCCCCCCCCC\C=C/CCCCCCCCCCCCCCCCCCCC(=O)NC(CO)C(O)CCCCCCCCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |