| SpectraBase Compound ID | Jv2pZI4sTVA |
|---|---|
| InChI | InChI=1S/C23H43NO5/c1-3-5-7-8-9-10-14-18-23(28)29-20(15-6-4-2)16-12-11-13-17-21(25)24-19-22(26)27/h20H,3-19H2,1-2H3,(H,24,25)(H,26,27) |
| InChIKey | IXBWERZFGSCYQW-UHFFFAOYNA-N |
| Mol Weight | 413.6 g/mol |
| Molecular Formula | C23H43NO5 |
| Exact Mass | 413.314123 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | Cqfk52QTbJl |
|---|---|
| Name | NAGly 10:0/11:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 413.314123484 u |
| Formula | C23H43NO5 |
| InChI | InChI=1S/C23H43NO5/c1-3-5-7-8-9-10-14-18-23(28)29-20(15-6-4-2)16-12-11-13-17-21(25)24-19-22(26)27/h20H,3-19H2,1-2H3,(H,24,25)(H,26,27) |
| InChIKey | IXBWERZFGSCYQW-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 | OC(=O)CN%20.CCCCC%10CCCCCC(=O)%20.CCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |