| SpectraBase Compound ID | DosaisJ4FGD |
|---|---|
| InChI | InChI=1S/C21H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)21(25)19(22)18-23/h19-21,23-25H,2-18,22H2,1H3 |
| InChIKey | WQJDREUULQUSGX-UHFFFAOYNA-N |
| Mol Weight | 359.6 g/mol |
| Molecular Formula | C21H45NO3 |
| Exact Mass | 359.339944 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4ei0GuHspAS |
|---|---|
| Name | SPB 21:0;3O |
| Classification | Sphingolipids [SP] |
| Comments | Phytosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 359.339944310 u |
| Formula | C21H45NO3 |
| InChI | InChI=1S/C21H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)21(25)19(22)18-23/h19-21,23-25H,2-18,22H2,1H3 |
| InChIKey | WQJDREUULQUSGX-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCC(C(C(CO)N)O)O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |