| SpectraBase Compound ID | JtEEzMLCDGk |
|---|---|
| InChI | InChI=1S/C47H73NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-38-42-47(52)53-44(39-35-31-29-27-12-10-8-6-4-2)40-36-33-34-37-41-45(49)48-43-46(50)51/h5,7,11,13,15-16,18-19,21-22,24-25,27-30,35,39,44H,3-4,6,8-10,12,14,17,20,23,26,31-34,36-38,40-43H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,29-27-,30-28-,39-35- |
| InChIKey | NFQPJGVKJGJRGJ-PZUABBTJNA-N |
| Mol Weight | 732.1 g/mol |
| Molecular Formula | C47H73NO5 |
| Exact Mass | 731.548874 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 | 5kxB97BLJXG |
|---|---|
| Name | NAGly 26:7/19:2 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 731.548874450 u |
| Formula | C47H73NO5 |
| InChI | InChI=1S/C47H73NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28-30-32-38-42-47(52)53-44(39-35-31-29-27-12-10-8-6-4-2)40-36-33-34-37-41-45(49)48-43-46(50)51/h5,7,11,13,15-16,18-19,21-22,24-25,27-30,35,39,44H,3-4,6,8-10,12,14,17,20,23,26,31-34,36-38,40-43H2,1-2H3,(H,48,49)(H,50,51)/b7-5-,13-11-,16-15-,19-18-,22-21-,25-24-,29-27-,30-28-,39-35- |
| InChIKey | NFQPJGVKJGJRGJ-PZUABBTJNA-N |
| Ion Polarity | N |
| 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.CCCCCC/C=C\C/C=C\C%10CCCCCCC(=O)%20.CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |