| SpectraBase Compound ID | ByrK2SiRlZR |
|---|---|
| InChI | InChI=1S/C47H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-34-38-42-47(52)53-44(40-36-32-30-33-37-41-45(49)48-43-46(50)51)39-35-31-28-26-24-22-16-14-12-10-8-6-4-2/h18-19,44H,3-17,20-43H2,1-2H3,(H,48,49)(H,50,51)/b19-18- |
| InChIKey | DSVOPJYUJMKXAT-HNENSFHCNA-N |
| Mol Weight | 748.2 g/mol |
| Molecular Formula | C47H89NO5 |
| Exact Mass | 747.674075 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 3qOd91I743y |
|---|---|
| Name | NAGly 21:1/24:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 747.674074965 u |
| Formula | C47H89NO5 |
| InChI | InChI=1S/C47H89NO5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-34-38-42-47(52)53-44(40-36-32-30-33-37-41-45(49)48-43-46(50)51)39-35-31-28-26-24-22-16-14-12-10-8-6-4-2/h18-19,44H,3-17,20-43H2,1-2H3,(H,48,49)(H,50,51)/b19-18- |
| InChIKey | DSVOPJYUJMKXAT-HNENSFHCNA-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.CCCCCCCCCCCCCCCC%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 |