| SpectraBase Compound ID | 81AwJJV5UUV |
|---|---|
| InChI | InChI=1S/C25H46N2O7/c1-3-5-6-7-8-9-13-17-24(31)34-20(14-4-2)15-11-10-12-16-22(29)26-18-23(30)27-21(19-28)25(32)33/h20-21,28H,3-19H2,1-2H3,(H,26,29)(H,27,30)(H,32,33) |
| InChIKey | WTBCNCULEPSCHF-UHFFFAOYNA-N |
| Mol Weight | 486.7 g/mol |
| Molecular Formula | C25H46N2O7 |
| Exact Mass | 486.330502 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | B7qxc300Fvr |
|---|---|
| Name | NAGlySer 10:0/10:0 |
| Classification | Fatty acyls [FA] |
| Comments | N-acyl glycyl serine |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 486.330501822 u |
| Formula | C25H46N2O7 |
| InChI | InChI=1S/C25H46N2O7/c1-3-5-6-7-8-9-13-17-24(31)34-20(14-4-2)15-11-10-12-16-22(29)26-18-23(30)27-21(19-28)25(32)33/h20-21,28H,3-19H2,1-2H3,(H,26,29)(H,27,30)(H,32,33) |
| InChIKey | WTBCNCULEPSCHF-UHFFFAOYNA-N |
| Ion Polarity | N |
| 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 | CCCCCCCCCC(=O)OC(CCC)CCCCCC(=O)NCC(=O)NC(CO)C(O)=O |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |