| SpectraBase Compound ID | 5wqxa44iaxe |
|---|---|
| InChI | InChI=1S/C44H83NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-31-35-39-44(49)50-41(36-32-28-25-23-14-12-10-8-6-4-2)37-33-29-27-30-34-38-42(46)45-40-43(47)48/h17-18,41H,3-16,19-40H2,1-2H3,(H,45,46)(H,47,48)/b18-17- |
| InChIKey | XRVWIFMOVRDPFE-ZCXUNETKNA-N |
| Mol Weight | 706.2 g/mol |
| Molecular Formula | C44H83NO5 |
| Exact Mass | 705.627125 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | C9kROpfjTDf |
|---|---|
| Name | NAGly 21:1/21:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 705.627124772 u |
| Formula | C44H83NO5 |
| InChI | InChI=1S/C44H83NO5/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-22-24-26-31-35-39-44(49)50-41(36-32-28-25-23-14-12-10-8-6-4-2)37-33-29-27-30-34-38-42(46)45-40-43(47)48/h17-18,41H,3-16,19-40H2,1-2H3,(H,45,46)(H,47,48)/b18-17- |
| InChIKey | XRVWIFMOVRDPFE-ZCXUNETKNA-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.CCCCCCCCCCCCC%10CCCCCCCC(=O)%20.CCCCCCCCC/C=C\CCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |