| SpectraBase Compound ID | 2HeIronSIe3 |
|---|---|
| InChI | InChI=1S/C44H67NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-39-44(49)50-41(36-32-28-10-8-6-4-2)37-33-30-31-34-38-42(46)45-40-43(47)48/h5,7-8,10-12,14-15,17-18,20-21,23-24,26-27,32,36,41H,3-4,6,9,13,16,19,22,25,28-31,33-35,37-40H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,10-8-,12-11-,15-14-,18-17-,21-20-,24-23-,27-26-,36-32- |
| InChIKey | LRSOUNZCXUVYJK-ROMJRUSTNA-N |
| Mol Weight | 690.0 g/mol |
| Molecular Formula | C44H67NO5 |
| Exact Mass | 689.501924 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 | 49n0fRjPnAu |
|---|---|
| Name | NAGly 26:7/16:2 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 689.501924256 u |
| Formula | C44H67NO5 |
| InChI | InChI=1S/C44H67NO5/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-35-39-44(49)50-41(36-32-28-10-8-6-4-2)37-33-30-31-34-38-42(46)45-40-43(47)48/h5,7-8,10-12,14-15,17-18,20-21,23-24,26-27,32,36,41H,3-4,6,9,13,16,19,22,25,28-31,33-35,37-40H2,1-2H3,(H,45,46)(H,47,48)/b7-5-,10-8-,12-11-,15-14-,18-17-,21-20-,24-23-,27-26-,36-32- |
| InChIKey | LRSOUNZCXUVYJK-ROMJRUSTNA-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.CCC/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 |