| SpectraBase Compound ID | DJu5rNo7NzY |
|---|---|
| InChI | InChI=1S/C29H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h27H,5-26H2,1-4H3/p+1 |
| InChIKey | IUMXSSOVGPXXJL-UHFFFAOYNA-O |
| Mol Weight | 484.8 g/mol |
| Molecular Formula | C29H58NO4 |
| Exact Mass | 484.436584 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3XYSWKYHuyZ |
|---|---|
| Name | CAR 22:0 |
| Classification | Fatty acyls [FA] |
| Comments | Acylcarnitine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 484.436584348 u |
| Formula | C29H58NO4 |
| InChI | InChI=1S/C29H57NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)34-27(25-28(31)32)26-30(2,3)4/h27H,5-26H2,1-4H3/p+1 |
| InChIKey | IUMXSSOVGPXXJL-UHFFFAOYNA-O |
| 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]+ |
| SMILES | CCCCCCCCCCCCCCCCCCCCCC(=O)OC(CC(O)=O)C[N+](C)(C)C |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |