| SpectraBase Compound ID | J8RX6mABsCg |
|---|---|
| InChI | InChI=1S/C46H87NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-33-37-41-46(51)52-43(38-34-30-27-25-12-10-8-6-4-2)39-35-31-29-32-36-40-44(48)47-42-45(49)50/h17-18,43H,3-16,19-42H2,1-2H3,(H,47,48)(H,49,50)/b18-17- |
| InChIKey | ZXMRIMWIXQPNCJ-ZCXUNETKNA-N |
| Mol Weight | 734.2 g/mol |
| Molecular Formula | C46H87NO5 |
| Exact Mass | 733.658425 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 1H3q8TiaC7g |
|---|---|
| Name | NAGly 24:1/20:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 733.658424900 u |
| Formula | C46H87NO5 |
| InChI | InChI=1S/C46H87NO5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-33-37-41-46(51)52-43(38-34-30-27-25-12-10-8-6-4-2)39-35-31-29-32-36-40-44(48)47-42-45(49)50/h17-18,43H,3-16,19-42H2,1-2H3,(H,47,48)(H,49,50)/b18-17- |
| InChIKey | ZXMRIMWIXQPNCJ-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.CCCCCCCCCCCC%10CCCCCCCC(=O)%20.CCCCCCCCCC/C=C\CCCCCCCCCCCC(=O)O%10 |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |