| SpectraBase Compound ID | 6c5cIf8Np2E |
|---|---|
| InChI | InChI=1S/C51H86N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-35-39-43-50(57)60-46(40-36-32-29-27-25-23-16-14-12-10-8-6-4-2)41-37-33-31-34-38-42-48(55)52-44-49(56)53-47(45-54)51(58)59/h5,7,11,13,17-18,20-21,24,26,30,35,46-47,54H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31-34,36-45H2,1-2H3,(H,52,55)(H,53,56)(H,58,59)/b7-5-,13-11-,18-17-,21-20-,26-24-,35-30- |
| InChIKey | RGHFRSNVIFMQEL-RAXIXHTCNA-N |
| Mol Weight | 839.3 g/mol |
| Molecular Formula | C51H86N2O7 |
| Exact Mass | 838.643503 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | ISaUrDl4QnO |
|---|---|
| Name | NAGlySer 22:6/24:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 838.643503110 u |
| Formula | C51H86N2O7 |
| InChI | InChI=1S/C51H86N2O7/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-35-39-43-50(57)60-46(40-36-32-29-27-25-23-16-14-12-10-8-6-4-2)41-37-33-31-34-38-42-48(55)52-44-49(56)53-47(45-54)51(58)59/h5,7,11,13,17-18,20-21,24,26,30,35,46-47,54H,3-4,6,8-10,12,14-16,19,22-23,25,27-29,31-34,36-45H2,1-2H3,(H,52,55)(H,53,56)(H,58,59)/b7-5-,13-11-,18-17-,21-20-,26-24-,35-30- |
| InChIKey | RGHFRSNVIFMQEL-RAXIXHTCNA-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+NH4]+ |
| SMILES | CCCCCCCCCCCCCCCC(CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |