| SpectraBase Compound ID | 1QRJundsaQq |
|---|---|
| InChI | InChI=1S/C40H76N2O7/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-24-28-32-39(46)49-35(29-25-21-10-8-6-4-2)30-26-22-20-23-27-31-37(44)41-33-38(45)42-36(34-43)40(47)48/h35-36,43H,3-34H2,1-2H3,(H,41,44)(H,42,45)(H,47,48) |
| InChIKey | VMWUUXKGMURAPZ-UHFFFAOYNA-N |
| Mol Weight | 697.1 g/mol |
| Molecular Formula | C40H76N2O7 |
| Exact Mass | 696.565253 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 | C0zV91hDGxI |
|---|---|
| Name | NAGlySer 18:0/17:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 696.565252788 u |
| Formula | C40H76N2O7 |
| InChI | InChI=1S/C40H76N2O7/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-24-28-32-39(46)49-35(29-25-21-10-8-6-4-2)30-26-22-20-23-27-31-37(44)41-33-38(45)42-36(34-43)40(47)48/h35-36,43H,3-34H2,1-2H3,(H,41,44)(H,42,45)(H,47,48) |
| InChIKey | VMWUUXKGMURAPZ-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 | CCCCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)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 |