| SpectraBase Compound ID | B5TvXYPilXe |
|---|---|
| InChI | InChI=1S/C29H61NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(32)29(33)27(30)26-31/h27-29,31-33H,2-26,30H2,1H3 |
| InChIKey | IPFLXVHNHOMJLU-UHFFFAOYNA-N |
| Mol Weight | 471.8 g/mol |
| Molecular Formula | C29H61NO3 |
| Exact Mass | 471.465145 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 4uidkxttTyo |
|---|---|
| Name | SPB 29:0;3O |
| Classification | Sphingolipids [SP] |
| Comments | Phytosphingosine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 471.465144825 u |
| Formula | C29H61NO3 |
| InChI | InChI=1S/C29H61NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-28(32)29(33)27(30)26-31/h27-29,31-33H,2-26,30H2,1H3 |
| InChIKey | IPFLXVHNHOMJLU-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 | CCCCCCCCCCCCCCCCCCCCCCCCCC(C(C(CO)N)O)O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |