| SpectraBase Compound ID | I8VYhnVYbKv |
|---|---|
| InChI | InChI=1S/C48H92N2O7/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-32-36-40-47(54)57-43(37-33-29-26-10-8-6-4-2)38-34-30-28-31-35-39-45(52)49-41-46(53)50-44(42-51)48(55)56/h43-44,51H,3-42H2,1-2H3,(H,49,52)(H,50,53)(H,55,56) |
| InChIKey | KJFJXPVMSQBWSN-UHFFFAOYNA-N |
| Mol Weight | 809.3 g/mol |
| Molecular Formula | C48H92N2O7 |
| Exact Mass | 808.690453 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | 6pkjfvdXCqC |
|---|---|
| Name | NAGlySer 25:0/18:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 808.690453303 u |
| Formula | C48H92N2O7 |
| InChI | InChI=1S/C48H92N2O7/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-32-36-40-47(54)57-43(37-33-29-26-10-8-6-4-2)38-34-30-28-31-35-39-45(52)49-41-46(53)50-44(42-51)48(55)56/h43-44,51H,3-42H2,1-2H3,(H,49,52)(H,50,53)(H,55,56) |
| InChIKey | KJFJXPVMSQBWSN-UHFFFAOYNA-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 | CCCCCCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCC)CCCCCCCC(=O)NCC(=O)NC(CO)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |