| SpectraBase Compound ID | 2ej7k2aiImd |
|---|---|
| InChI | InChI=1S/C39H73NO5/c1-3-5-7-9-11-13-15-17-18-20-23-27-31-36(32-28-24-22-25-29-33-37(41)40-35-38(42)43)45-39(44)34-30-26-21-19-16-14-12-10-8-6-4-2/h10,12,36H,3-9,11,13-35H2,1-2H3,(H,40,41)(H,42,43)/b12-10- |
| InChIKey | BRTLYIGFUYEVPQ-BENRWUELNA-N |
| Mol Weight | 636.0 g/mol |
| Molecular Formula | C39H73NO5 |
| Exact Mass | 635.548874 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | KqRFomi7nKS |
|---|---|
| Name | NAGly 14:1/23:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 635.548874450 u |
| Formula | C39H73NO5 |
| InChI | InChI=1S/C39H73NO5/c1-3-5-7-9-11-13-15-17-18-20-23-27-31-36(32-28-24-22-25-29-33-37(41)40-35-38(42)43)45-39(44)34-30-26-21-19-16-14-12-10-8-6-4-2/h10,12,36H,3-9,11,13-35H2,1-2H3,(H,40,41)(H,42,43)/b12-10- |
| InChIKey | BRTLYIGFUYEVPQ-BENRWUELNA-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+NH4]+ |
| SMILES | OC(=O)CN%20.CCCCCCCCCCCCCCC%10CCCCCCCC(=O)%20.CCCC/C=C\CCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |