| SpectraBase Compound ID | 3EEgYDF90tx |
|---|---|
| InChI | InChI=1S/C21H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)19(18-23)22-21(25)4-2/h16-17,19-20,23-24H,3-15,18H2,1-2H3,(H,22,25)/b17-16+ |
| InChIKey | GRWDUUZCKNDXDD-WUKNDPDINA-N |
| Mol Weight | 355.6 g/mol |
| Molecular Formula | C21H41NO3 |
| Exact Mass | 355.308644 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | G6EwS6cocnX |
|---|---|
| Name | Cer 18:1;2O/3:0 |
| Classification | Sphingolipids [SP] |
| Comments | Ceramide non-hydroxyfatty acid-sphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 355.308644181 u |
| Formula | C21H41NO3 |
| InChI | InChI=1S/C21H41NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)19(18-23)22-21(25)4-2/h16-17,19-20,23-24H,3-15,18H2,1-2H3,(H,22,25)/b17-16+ |
| InChIKey | GRWDUUZCKNDXDD-WUKNDPDINA-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 | CCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |