| SpectraBase Compound ID | JM5kVaKNUOk |
|---|---|
| InChI | InChI=1S/C48H82N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-40-47(54)57-43(37-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)38-35-36-39-45(52)49-41-46(53)50-44(42-51)48(55)56/h6,8,12,14,18,23,27,29,33,37,43-44,51H,3-5,7,9-11,13,15-17,19-22,24-26,28,30-32,34-36,38-42H2,1-2H3,(H,49,52)(H,50,53)(H,55,56)/b8-6-,14-12-,23-18-,29-27-,37-33- |
| InChIKey | PZMYYXBZWWGJFA-HTORTWQCNA-N |
| Mol Weight | 799.2 g/mol |
| Molecular Formula | C48H82N2O7 |
| Exact Mass | 798.612203 g/mol |
Mass Spectrum (LC)
View the Full Spectrum for FREE!
The full spectrum can only be viewed using a FREE account.
| SpectraBase Spectrum ID | Cp7eUd6UKiv |
|---|---|
| Name | NAGlySer 21:0/22:5 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 798.612202981 u |
| Formula | C48H82N2O7 |
| InChI | InChI=1S/C48H82N2O7/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-40-47(54)57-43(37-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2)38-35-36-39-45(52)49-41-46(53)50-44(42-51)48(55)56/h6,8,12,14,18,23,27,29,33,37,43-44,51H,3-5,7,9-11,13,15-17,19-22,24-26,28,30-32,34-36,38-42H2,1-2H3,(H,49,52)(H,50,53)(H,55,56)/b8-6-,14-12-,23-18-,29-27-,37-33- |
| InChIKey | PZMYYXBZWWGJFA-HTORTWQCNA-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 | CCCCCCCCCCCCCCCCCCCCC(=O)OC(CCCCC(=O)NCC(=O)NC(CO)C(O)=O)\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 |